 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.07.25  04:16:28
 running  400 mpi-ranks, on   10 nodes
 distrk:  each k-point on  400 cores,    1 groups
 distr:  one band on NCORE=  40 cores,   10 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
   ISTART = 1
   ICHARG = 0
   SYSTEM = template_dft_relaxation
   PREC = Normal
   ALGO = All
   METAGGA = R2SCAN
   LUSE_VDW = .TRUE.
   BPARAM = 11.95
   CPARAM = 0.0093
   LASPH = .TRUE.
   SYMPREC = 1e-7
   ENCUT = 600
   NELM = 200
   EDIFF = 1e-7
   EDIFFG = -0.03
   NSW = 15
   IBRION = 2
   ISIF = 3
   ISMEAR = 0
   SIGMA = 0.05
   ISPIN = 2
   NCORE = 40
   LREAL = AUTO
   LWAVE = .TRUE.

 POTCAR:    PAW_PBE Al_sv_GW 2Feb2008             
 POTCAR:    PAW_PBE P_GW 19Mar2012                
 POTCAR:    PAW_PBE O_GW 19Mar2012                
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     You use a magnetic or noncollinear calculation, but did not specify     |
|     the initial magnetic moment with the MAGMOM tag. Note that a            |
|     default of 1 will be used for all atoms. This ferromagnetic setup       |
|     may break the symmetry of the crystal, in particular it may rule        |
|     out finding an antiferromagnetic solution. Thence, we recommend         |
|     setting the initial magnetic moment manually or verifying carefully     |
|     that this magnetic setup is desired.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have switched on vdW-DFT.                                           |
|     This routine was written and supplied by Jiri Klimes. We recommend      |
|     that you carefully read and cite the following publications:            |
|       J. Klimes, D.R. Bowler, A. Michelides                                 |
|          J. Phys.: Cond Matt. 22 022201 (2010)                              |
|       J. Klimes, D.R. Bowler, A. Michelides                                 |
|          Phys. Rev. B. 83, 195131 (2011)                                    |
|     and references therein.                                                 |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE Al_sv_GW 2Feb2008             
   VRHFIN =Al: s2p1                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =  2216.7599 eV,  162.9273 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Al_sv_GW 2Feb2008                                                               
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =   26.982; ZVAL   =   11.000    mass and valenz                                          
   RCORE  =    1.700    outmost cutoff radius                                                       
   RWIGS  =    2.000; RWIGS  =    1.058    wigner-seitz radius (au A)                               
   ENMAX  =  411.109; ENMIN  =  308.331 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  707.732                                                                                
   RMAX   =    1.734    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.730    radius for radial grids                                                     
   RDEPT  =    1.600    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1511.1048   2.0000                                                             
     2  0  0.50      -108.1629   2.0000                                                             
     2  0  0.50      -106.1254   0.0000                                                             
     3  0  0.50        -7.7528   2.0000                                                             
     2  1  1.50       -69.6402   6.0000                                                             
     2  1  1.50       -68.0291   0.0000                                                             
     3  1  1.50        -2.7121   1.0000                                                             
     3  2  2.50        -2.7212   0.0000                                                             
     4  3  2.50        -2.7212   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0   -108.1629450     23  1.300                                                                 
     0   -106.1254428     23  1.300                                                                 
     0     -7.7528455     23  1.700                                                                 
     1    -69.6401625     23  1.600                                                                 
     1    -68.0291300     23  1.600                                                                 
     1     -2.7120682     23  1.700                                                                 
     2     -5.4423304     23  1.700                                                                 
     2     81.6349560     23  1.700                                                                 
     3     13.6058260     23  1.700                                                                 
  local pseudopotential read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           8
   number of lm-projection operators is LMMAX =          22
 
 POTCAR:    PAW_PBE P_GW 19Mar2012                
   VRHFIN =P : s2p3                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   176.0430 eV,   12.9388 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE P_GW 19Mar2012                                                                  
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.400    partial core radius                                                         
   POMASS =   30.974; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    2.000    outmost cutoff radius                                                       
   RWIGS  =    1.900; RWIGS  =    1.005    wigner-seitz radius (au A)                               
   ENMAX  =  255.040; ENMIN  =  191.280 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  499.732                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.047    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.059    radius for radial grids                                                     
   RDEPT  =    1.900    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    7 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -2084.0982   2.0000                                                             
     2  0  0.50      -173.9859   2.0000                                                             
     2  1  1.50      -124.4865   6.0000                                                             
     3  0  0.50       -13.9692   2.0000                                                             
     3  1  0.50        -5.5067   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.9691528     23  1.900                                                                 
     0    102.0436950     23  1.900                                                                 
     1     -5.5066939     23  1.900                                                                 
     1    102.0436950     23  1.900                                                                 
     2     -8.1634956     23  2.000                                                                 
     2     81.6349560     23  2.000                                                                 
     3     27.2116520     23  2.000                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE O_GW 19Mar2012                
   VRHFIN =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O_GW 19Mar2012                                                                  
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.800    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.600    outmost cutoff radius                                                       
   RWIGS  =    1.600; RWIGS  =    0.847    wigner-seitz radius (au A)                               
   ENMAX  =  434.431; ENMIN  =  325.824 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   = 1139.609                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.629    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.652    radius for radial grids                                                     
   RDEPT  =    1.200    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    5 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -514.6923   2.0000                                                             
     2  0  0.50       -23.9615   2.0000                                                             
     2  1  0.50        -9.0305   4.0000                                                             
     3  2  1.50        -9.5241   0.0000                                                             
     4  3  2.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615316     23  1.150                                                                 
     0    -25.3221142     23  1.150                                                                 
     0    244.9048680     23  1.300                                                                 
     1     -9.0304908     23  1.500                                                                 
     1     -6.9258396     23  1.500                                                                 
     1    122.4524340     23  1.500                                                                 
     2     13.6058260     23  1.500                                                                 
     2    190.4815640     23  1.600                                                                 
     3     54.4233040     23  1.400                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           8
   number of lm-projection operators is LMMAX =          22
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 22.11
 optimisation between [QCUT,QGAM] = [ 12.38, 24.98] = [ 42.93,174.79] Ry 
 Optimized for a Real-space Cutoff    1.16 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    12.381   251.275    0.65E-04    0.33E-03    0.51E-06
   0      9    12.381   237.878    0.65E-04    0.33E-03    0.51E-06
   0      9    12.381    52.300    0.66E-04    0.34E-03    0.52E-06
   1      8    12.381    94.890    0.27E-03    0.74E-04    0.53E-06
   1      8    12.381    80.208    0.26E-03    0.68E-04    0.52E-06
   1      8    12.381    35.961    0.27E-03    0.12E-03    0.56E-06
   2      8    12.381     3.190    0.31E-03    0.83E-04    0.30E-06
   2      8    12.381     1.966    0.26E-03    0.12E-03    0.23E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 18.90
 optimisation between [QCUT,QGAM] = [ 12.47, 24.94] = [ 43.56,174.24] Ry 
 Optimized for a Real-space Cutoff    1.20 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    12.472     8.355    0.38E-04    0.60E-04    0.46E-07
   0      9    12.472     1.401    0.68E-04    0.14E-03    0.11E-06
   1      8    12.472     4.747    0.19E-03    0.15E-03    0.72E-07
   1      8    12.472     2.025    0.21E-03    0.18E-03    0.84E-07
   2      8    12.472     3.169    0.26E-03    0.41E-04    0.58E-07
   2      8    12.472     3.441    0.12E-03    0.48E-04    0.10E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 23.62
 optimisation between [QCUT,QGAM] = [ 12.52, 25.04] = [ 43.89,175.56] Ry 
 Optimized for a Real-space Cutoff    1.35 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    12.519   116.464    0.13E-03    0.15E-03    0.46E-05
   0     10    12.519   116.329    0.13E-03    0.15E-03    0.44E-05
   0     10    12.519     0.942    0.35E-04    0.90E-04    0.23E-05
   1     10    12.519   133.003    0.28E-03    0.77E-04    0.26E-05
   1     10    12.519   116.443    0.28E-03    0.76E-04    0.26E-05
   1     10    12.519     2.481    0.45E-03    0.95E-04    0.45E-05
   2      9    12.519     2.237    0.21E-04    0.33E-04    0.21E-06
   2      9    12.519     2.497    0.16E-03    0.12E-03    0.32E-06
  PAW_PBE Al_sv_GW 2Feb2008             :
 energy of atom  1       EATOM=-2216.7599
 kinetic energy error for atom=    0.0374 (will be added to EATOM!!)
  PAW_PBE P_GW 19Mar2012                :
 energy of atom  2       EATOM= -176.0430
 kinetic energy error for atom=    0.0006 (will be added to EATOM!!)
  PAW_PBE O_GW 19Mar2012                :
 energy of atom  3       EATOM= -432.3788
 kinetic energy error for atom=    0.0188 (will be added to EATOM!!)
 
 
 POSCAR: Generated by cif2cell 2.0.0.  :  Failed
  positions in direct lattice
  velocities in cartesian coordinates

 METAGGA = R2SCAN                                      LMAXTAU =  6    LMIXTAU =  F

 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 4.1, (05/19/21)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Conjugate-Gradient optimizer
 CHAIN: Read ICHAIN            0
 
 POSCAR: Generated by cif2cell 2.0.0.  :  Failed
  positions in direct lattice
  velocities in cartesian coordinates
 


--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.226  0.997  0.897-  56 1.73  81 1.73  97 1.74  45 1.74
   2  0.003  0.229  0.897-  57 1.73  88 1.73  91 1.74  52 1.74
   3  0.771  0.774  0.897-  61 1.73  79 1.73  96 1.74  43 1.74
   4  0.997  0.771  0.103-  89 1.73  68 1.73 104 1.74  44 1.74
   5  0.229  0.226  0.103-  66 1.73  73 1.73 107 1.74  53 1.74
   6  0.774  0.003  0.103-  80 1.73  72 1.73 103 1.74  37 1.74
   7  0.104  0.440  0.564-  58 1.73  76 1.73  93 1.74  40 1.74
   8  0.560  0.664  0.564-  59 1.73  77 1.73  94 1.74  41 1.74
   9  0.893  0.331  0.230-  55 1.73  82 1.73  98 1.74  46 1.74
  10  0.438  0.107  0.230-  63 1.73  84 1.73  95 1.74  48 1.74
  11  0.331  0.438  0.770-  65 1.73  86 1.73 101 1.74  39 1.74
  12  0.664  0.104  0.436-  69 1.73  90 1.73 105 1.74  42 1.74
  13  0.336  0.896  0.564-  60 1.73  85 1.73  92 1.74  50 1.74
  14  0.669  0.562  0.231-  62 1.73  87 1.73  99 1.74  54 1.74
  15  0.562  0.893  0.770-  67 1.73  74 1.73 106 1.74  49 1.74
  16  0.107  0.669  0.770-  71 1.73  75 1.73 100 1.74  38 1.74
  17  0.896  0.560  0.436-  64 1.73  83 1.73 108 1.74  51 1.74
  18  0.441  0.336  0.436-  70 1.73  78 1.73 102 1.74  47 1.74
  19  0.003  0.229  0.108-  55 1.52  73 1.52  91 1.53  37 1.53
  20  0.337  0.896  0.774-  74 1.52  56 1.52  92 1.53  38 1.53
  21  0.104  0.441  0.774-  75 1.52  57 1.52  93 1.53  39 1.53
  22  0.437  0.107  0.441-  78 1.52  60 1.52  95 1.53  42 1.53
  23  0.771  0.774  0.108-  62 1.52  80 1.52  96 1.53  44 1.53
  24  0.670  0.563  0.441-  59 1.52  83 1.52  99 1.53  47 1.53
  25  0.107  0.670  0.559-  64 1.52  85 1.52 100 1.53  40 1.53
  26  0.441  0.337  0.226-  66 1.52  87 1.52 102 1.53  48 1.53
  27  0.559  0.663  0.774-  61 1.52  86 1.52  94 1.53  49 1.53
  28  0.893  0.330  0.441-  58 1.52  90 1.52  98 1.53  51 1.53
  29  0.226  0.997  0.108-  63 1.52  89 1.52  97 1.53  53 1.53
  30  0.330  0.437  0.559-  76 1.52  70 1.52 101 1.53  41 1.53
  31  0.563  0.893  0.559-  77 1.52  69 1.52 106 1.53  50 1.53
  32  0.663  0.104  0.226-  72 1.52  84 1.52 105 1.53  46 1.53
  33  0.997  0.771  0.892-  71 1.52  79 1.52 104 1.53  45 1.53
  34  0.896  0.559  0.226-  82 1.52  68 1.52 108 1.53  54 1.53
  35  0.774  0.003  0.892-  67 1.52  88 1.52 103 1.53  43 1.53
  36  0.229  0.226  0.892-  65 1.52  81 1.52 107 1.53  52 1.53
  37  0.911  0.108  0.124-  19 1.53   6 1.74
  38  0.245  0.774  0.790-  20 1.53  16 1.74
  39  0.226  0.470  0.790-  21 1.53  11 1.74
  40  0.137  0.578  0.543-  25 1.53   7 1.74
  41  0.422  0.559  0.543-  30 1.53   8 1.74
  42  0.559  0.137  0.457-  22 1.53  12 1.74
  43  0.804  0.911  0.876-  35 1.53   3 1.74
  44  0.892  0.804  0.124-  23 1.53   4 1.74
  45  0.089  0.892  0.876-  33 1.53   1 1.74
  46  0.755  0.226  0.210-  32 1.53   9 1.74
  47  0.578  0.441  0.457-  24 1.53  18 1.74
  48  0.470  0.245  0.210-  26 1.53  10 1.74
  49  0.530  0.755  0.790-  27 1.53  15 1.74
  50  0.441  0.863  0.543-  31 1.53  13 1.74
  51  0.863  0.422  0.457-  28 1.53  17 1.74
  52  0.108  0.196  0.877-  36 1.53   2 1.74
  53  0.196  0.089  0.124-  29 1.53   5 1.74
  54  0.774  0.530  0.210-  34 1.53  14 1.74
  55  0.985  0.309  0.166-  19 1.52   9 1.73
  56  0.318  0.976  0.833-  20 1.52   1 1.73
  57  0.024  0.342  0.833-  21 1.52   2 1.73
  58  0.991  0.348  0.499-  28 1.52   7 1.73
  59  0.652  0.642  0.500-  24 1.52   8 1.73
  60  0.357  0.009  0.499-  22 1.52  13 1.73
  61  0.657  0.682  0.833-  27 1.52   3 1.73
  62  0.691  0.676  0.166-  23 1.52  14 1.73
  63  0.324  0.015  0.166-  29 1.52  10 1.73
  64  0.009  0.652  0.501-  25 1.52  17 1.73
  65  0.309  0.324  0.834-  36 1.52  11 1.73
  66  0.343  0.318  0.167-  26 1.52   5 1.73
  67  0.676  0.985  0.834-  35 1.52  15 1.73
  68  0.976  0.658  0.167-  34 1.52   4 1.73
  69  0.642  0.991  0.500-  31 1.52  12 1.73
  70  0.348  0.357  0.501-  30 1.52  18 1.73
  71  0.015  0.691  0.834-  33 1.52  16 1.73
  72  0.682  0.024  0.167-  32 1.52   6 1.73
  73  0.116  0.241  0.133-  19 1.52   5 1.73
  74  0.449  0.908  0.799-  20 1.52  15 1.73
  75  0.092  0.541  0.799-  21 1.52  16 1.73
  76  0.218  0.426  0.534-  30 1.52   7 1.73
  77  0.574  0.792  0.534-  31 1.52   8 1.73
  78  0.426  0.208  0.466-  22 1.52  18 1.73
  79  0.884  0.759  0.867-  33 1.52   3 1.73
  80  0.759  0.875  0.133-  23 1.52   6 1.73
  81  0.241  0.125  0.867-  36 1.52   1 1.73
  82  0.908  0.459  0.201-  34 1.52   9 1.73
  83  0.782  0.574  0.466-  24 1.52  17 1.73
  84  0.551  0.092  0.201-  32 1.52  10 1.73
  85  0.208  0.782  0.534-  25 1.52  13 1.73
  86  0.459  0.551  0.799-  27 1.52  11 1.73
  87  0.541  0.449  0.201-  26 1.52  14 1.73
  88  0.875  0.116  0.867-  35 1.52   2 1.73
  89  0.125  0.884  0.133-  29 1.52   4 1.73
  90  0.792  0.218  0.466-  28 1.52  12 1.73
  91  0.003  0.261  0.010-  19 1.53   2 1.74
  92  0.337  0.928  0.676-  20 1.53  13 1.74
  93  0.072  0.409  0.676-  21 1.53   7 1.74
  94  0.591  0.663  0.676-  27 1.53   8 1.74
  95  0.405  0.075  0.343-  22 1.53  10 1.74
  96  0.739  0.742  0.010-  23 1.53   3 1.74
  97  0.258  0.997  0.010-  29 1.53   1 1.74
  98  0.925  0.330  0.343-  28 1.53   9 1.74
  99  0.670  0.595  0.343-  24 1.53  14 1.74
 100  0.075  0.670  0.657-  25 1.53  16 1.74
 101  0.330  0.405  0.657-  30 1.53  11 1.74
 102  0.409  0.337  0.324-  26 1.53  18 1.74
 103  0.742  0.003  0.990-  35 1.53   6 1.74
 104  0.997  0.739  0.990-  33 1.53   4 1.74
 105  0.663  0.072  0.324-  32 1.53  12 1.74
 106  0.595  0.925  0.657-  31 1.53  15 1.74
 107  0.261  0.258  0.990-  36 1.53   5 1.74
 108  0.928  0.591  0.324-  34 1.53  17 1.74
 
  LATTYP: Found a triclinic cell.
 ALAT       =    13.7799301198
 B/A-ratio  =     0.9999475523
 C/A-ratio  =     1.0832022300
 COS(alpha) =     0.0000174349
 COS(beta)  =     0.0000923427
 COS(gamma) =     0.5000887647
  
  Lattice vectors:
  
 A1 = ( -13.7799301057,   0.0002919170,  -0.0005507804)
 A2 = (  -6.8905740277,  11.9325833735,  -0.0000098982)
 A3 = (  -0.0007817452,  -0.0001632923, -14.9264510138)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The overall configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations


----------------------------------------------------------------------------------------

                                     Primitive cell                                     

  volume of cell :    2454.3288

  direct lattice vectors                    reciprocal lattice vectors
    13.779930106 -0.000291917  0.000550780     0.072570196  0.041906291 -0.000004259
    -6.890574028 11.932583373 -0.000009898     0.000001775  0.083805175 -0.000000917
     0.000781745  0.000163292 14.926451014    -0.000002678 -0.000001491  0.066995162

  length of vectors
    13.779930120 13.779207394 14.926451035     0.083800780  0.083805175  0.066995162

  position of ions in fractional coordinates (direct lattice)
     0.226172777  0.997269794  0.896963032
     0.002805646  0.228909467  0.897140059
     0.771113067  0.773788203  0.897086595
     0.997264913  0.771136316  0.102922170
     0.229002824  0.226194023  0.102995311
     0.773877813  0.002724900  0.102927740
     0.104365581  0.440453375  0.563703727
     0.559524206  0.663939524  0.563817887
     0.892882718  0.330665547  0.230420951
     0.437701310  0.107161056  0.230333348
     0.330619889  0.437766366  0.769524031
     0.663952908  0.104387593  0.436196137
     0.336160443  0.895641814  0.563665329
     0.669474682  0.562288350  0.230500962
     0.562333245  0.892893382  0.769594612
     0.107173895  0.669363166  0.769590371
     0.895552343  0.559501019  0.436276365
     0.440522436  0.336104637  0.436328140
     0.003275963  0.229279553  0.107734752
     0.336585573  0.895930750  0.774302796
     0.104064768  0.440609285  0.774248320
     0.437311441  0.107323055  0.440894743
     0.770720690  0.774023100  0.107729389
     0.669893838  0.562636661  0.441025984
     0.107231936  0.669882863  0.559017206
     0.440732256  0.336670432  0.225698733
     0.559369934  0.663393433  0.774370251
     0.892692710  0.330045723  0.440998063
     0.226023498  0.996746516  0.107662165
     0.330003715  0.437295668  0.558975573
     0.562671226  0.892766666  0.558998692
     0.663397011  0.104062906  0.225590893
     0.996741482  0.770689499  0.892271835
     0.895950827  0.559329746  0.225713135
     0.774032439  0.003242670  0.892321959
     0.229269578  0.226064333  0.892392977
     0.911298453  0.107627992  0.123507254
     0.244704416  0.774284101  0.790112707
     0.225721989  0.470452192  0.790061705
     0.136843453  0.577939534  0.543195023
     0.422057081  0.558932305  0.543273468
     0.558858642  0.136865565  0.456681660
     0.803778994  0.911368844  0.876461999
     0.892405883  0.803699542  0.123550526
     0.088618785  0.892367946  0.876422175
     0.755302887  0.225692476  0.209844040
     0.577899787  0.441036464  0.456907498
     0.470339068  0.244676301  0.209860485
     0.529569046  0.755269749  0.790117463
     0.440990912  0.863065967  0.543186189
     0.863065867  0.422010711  0.456758478
     0.107632416  0.196231481  0.876575042
     0.196355588  0.088650722  0.123554418
     0.774370947  0.529673019  0.209955253
     0.984834502  0.309043449  0.166145540
     0.318197978  0.975756591  0.832761567
     0.024380088  0.342459689  0.832836829
     0.990780841  0.348363905  0.499422232
     0.651663644  0.642480033  0.499539608
     0.357457503  0.009084413  0.499412396
     0.657487925  0.681837698  0.832909756
     0.690965199  0.675799897  0.166162092
     0.324246431  0.015130366  0.165999417
     0.009097182  0.651559849  0.500522753
     0.309000486  0.324272701  0.833959087
     0.342542044  0.318329577  0.167261203
     0.675813862  0.984781937  0.833881527
     0.975765367  0.657560380  0.167174367
     0.642397248  0.990872233  0.500412212
     0.348360029  0.357461626  0.500517118
     0.015230838  0.690957300  0.833917738
     0.681816685  0.024293245  0.167116800
     0.115611506  0.240890044  0.132822700
     0.448942090  0.907593515  0.799341783
     0.092410857  0.541291439  0.799295272
     0.217767132  0.425827786  0.533922860
     0.574121838  0.791975272  0.533902379
     0.425826895  0.208026280  0.466053582
     0.884421905  0.759065310  0.867303600
     0.759133460  0.874751899  0.132870717
     0.240943454  0.125372994  0.867289045
     0.907503185  0.458625708  0.200580387
     0.782216579  0.574198423  0.466092975
     0.551059601  0.092485947  0.200621522
     0.208134846  0.782272029  0.533858165
     0.458611387  0.551074519  0.799428856
     0.541490540  0.448982249  0.200558030
     0.874692840  0.115615899  0.867203741
     0.125256926  0.884415881  0.132809637
     0.791876762  0.217751354  0.466095325
     0.003340467  0.261209984  0.009669228
     0.336592238  0.927971594  0.676193337
     0.072039916  0.408580658  0.676259606
     0.591385404  0.663406473  0.676322295
     0.405257639  0.075330360  0.342874328
     0.738822518  0.742125432  0.009675134
     0.257819941  0.996645308  0.009589729
     0.924584211  0.330019710  0.342933596
     0.669871624  0.594607949  0.342955208
     0.075395962  0.670045505  0.657079281
     0.329992442  0.405315651  0.657030466
     0.408766581  0.336680426  0.323740140
     0.742046594  0.003194135  0.990417108
     0.996808042  0.738884269  0.990423872
     0.663435154  0.072016112  0.323612333
     0.594560550  0.924646671  0.657082159
     0.261191521  0.257909401  0.990463717
     0.928012521  0.591389474  0.323716358

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107
               108         108

----------------------------------------------------------------------------------------

 
 
 KPOINTS: Automatic kpoint scheme                 

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.072570196  0.041906291 -0.000004259     1.000000000 -0.000000000  0.000000000
     0.000001775  0.083805175 -0.000000917     0.000000000  1.000000000  0.000000000
    -0.000002678 -0.000001491  0.066995162     0.000000000 -0.000000000  1.000000000

  Length of vectors
     0.083800780  0.083805175  0.066995162

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    490
   number of dos      NEDOS =    301   number of ions     NIONS =    108
   non local maximal  LDIM  =      8   non local SUM 2l+1 LMDIM =     22
   total plane-waves  NPLWV = 635040
   max r-space proj   IRMAX =   2692   max aug-charges    IRDMAX=   9739
   dimension x,y,z NGX =    84 NGY =   84 NGZ =   90
   dimension x,y,z NGXF=   168 NGYF=  168 NGZF=  180
   support grid    NGXF=   168 NGYF=  168 NGZF=  180
   ions per type =              18  18  72
   NGX,Y,Z   is equivalent  to a cutoff of  10.13, 10.13, 10.02 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.27, 20.27, 20.05 a.u.

 SYSTEM =  template_dft_relaxation                 
 POSCAR =  Generated by cif2cell 2.0.0.  :  Failed 

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  600.0 eV  44.10 Ry    6.64 a.u.  27.52 27.52 29.81*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  = 1139.6 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-06   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050
 Ionic relaxation
   EDIFFG = -.3E-01   stopping-criterion for IOM
   NSW    =     15    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     15    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.434E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  26.98 30.97 16.00
  Ionic Valenz
   ZVAL   =  11.00  5.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     720.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.51E-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      22.73       153.36
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.087781  2.055608 16.099328  1.183267
  Thomas-Fermi vector in A             =   2.223948
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 vdW DFT:
   LUSE_VDW   =     T    switch on vdW DFT
   IVDW_NL    =     2    kernel type
   LSPIN_VDW  =     F    use spin-polarized vdW DFT
   Zab_VDW    =-.8491    correlation parameter
   PARAM1     =0.1234
   PARAM2     =1.0000
   PARAM3     =0.0000
   -- rVV10 --
   BPARAM     =11.9500
   CPARAM     = 0.0093

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


--------------------------------------------------------------------------------------------------------


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands          130
 real space projection scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      600.00
  volume of cell :     2454.33
      direct lattice vectors                 reciprocal lattice vectors
    13.779930106 -0.000291917  0.000550780     0.072570196  0.041906291 -0.000004259
    -6.890574028 11.932583373 -0.000009898     0.000001775  0.083805175 -0.000000917
     0.000781745  0.000163292 14.926451014    -0.000002678 -0.000001491  0.066995162

  length of vectors
    13.779930120 13.779207394 14.926451035     0.083800780  0.083805175  0.066995162


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2459.99
      direct lattice vectors                 reciprocal lattice vectors
    13.783421636  0.000124550 -0.000541112     0.072550547  0.041894412  0.000000887
    -6.891968535 11.935149813  0.000707875    -0.000000757  0.083785692 -0.000002120
    -0.000401335  0.000378413 14.953601592     0.000002625 -0.000002450  0.066873522

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.22617278  0.99726979  0.89696303
   0.00280565  0.22890947  0.89714006
   0.77111307  0.77378820  0.89708660
   0.99726491  0.77113632  0.10292217
   0.22900282  0.22619402  0.10299531
   0.77387781  0.00272490  0.10292774
   0.10436558  0.44045337  0.56370373
   0.55952421  0.66393952  0.56381789
   0.89288272  0.33066555  0.23042095
   0.43770131  0.10716106  0.23033335
   0.33061989  0.43776637  0.76952403
   0.66395291  0.10438759  0.43619614
   0.33616044  0.89564181  0.56366533
   0.66947468  0.56228835  0.23050096
   0.56233325  0.89289338  0.76959461
   0.10717389  0.66936317  0.76959037
   0.89555234  0.55950102  0.43627637
   0.44052244  0.33610464  0.43632814
   0.00327596  0.22927955  0.10773475
   0.33658557  0.89593075  0.77430280
   0.10406477  0.44060928  0.77424832
   0.43731144  0.10732305  0.44089474
   0.77072069  0.77402310  0.10772939
   0.66989384  0.56263666  0.44102598
   0.10723194  0.66988286  0.55901721
   0.44073226  0.33667043  0.22569873
   0.55936993  0.66339343  0.77437025
   0.89269271  0.33004572  0.44099806
   0.22602350  0.99674652  0.10766217
   0.33000371  0.43729567  0.55897557
   0.56267123  0.89276667  0.55899869
   0.66339701  0.10406291  0.22559089
   0.99674148  0.77068950  0.89227184
   0.89595083  0.55932975  0.22571314
   0.77403244  0.00324267  0.89232196
   0.22926958  0.22606433  0.89239298
   0.91129845  0.10762799  0.12350725
   0.24470442  0.77428410  0.79011271
   0.22572199  0.47045219  0.79006171
   0.13684345  0.57793953  0.54319502
   0.42205708  0.55893231  0.54327347
   0.55885864  0.13686556  0.45668166
   0.80377899  0.91136884  0.87646200
   0.89240588  0.80369954  0.12355053
   0.08861878  0.89236795  0.87642218
   0.75530289  0.22569248  0.20984404
   0.57789979  0.44103646  0.45690750
   0.47033907  0.24467630  0.20986049
   0.52956905  0.75526975  0.79011746
   0.44099091  0.86306597  0.54318619
   0.86306587  0.42201071  0.45675848
   0.10763242  0.19623148  0.87657504
   0.19635559  0.08865072  0.12355442
   0.77437095  0.52967302  0.20995525
   0.98483450  0.30904345  0.16614554
   0.31819798  0.97575659  0.83276157
   0.02438009  0.34245969  0.83283683
   0.99078084  0.34836391  0.49942223
   0.65166364  0.64248003  0.49953961
   0.35745750  0.00908441  0.49941240
   0.65748792  0.68183770  0.83290976
   0.69096520  0.67579990  0.16616209
   0.32424643  0.01513037  0.16599942
   0.00909718  0.65155985  0.50052275
   0.30900049  0.32427270  0.83395909
   0.34254204  0.31832958  0.16726120
   0.67581386  0.98478194  0.83388153
   0.97576537  0.65756038  0.16717437
   0.64239725  0.99087223  0.50041221
   0.34836003  0.35746163  0.50051712
   0.01523084  0.69095730  0.83391774
   0.68181668  0.02429325  0.16711680
   0.11561151  0.24089004  0.13282270
   0.44894209  0.90759352  0.79934178
   0.09241086  0.54129144  0.79929527
   0.21776713  0.42582779  0.53392286
   0.57412184  0.79197527  0.53390238
   0.42582690  0.20802628  0.46605358
   0.88442191  0.75906531  0.86730360
   0.75913346  0.87475190  0.13287072
   0.24094345  0.12537299  0.86728905
   0.90750319  0.45862571  0.20058039
   0.78221658  0.57419842  0.46609298
   0.55105960  0.09248595  0.20062152
   0.20813485  0.78227203  0.53385817
   0.45861139  0.55107452  0.79942886
   0.54149054  0.44898225  0.20055803
   0.87469284  0.11561590  0.86720374
   0.12525693  0.88441588  0.13280964
   0.79187676  0.21775135  0.46609532
   0.00334047  0.26120998  0.00966923
   0.33659224  0.92797159  0.67619334
   0.07203992  0.40858066  0.67625961
   0.59138540  0.66340647  0.67632230
   0.40525764  0.07533036  0.34287433
   0.73882252  0.74212543  0.00967513
   0.25781994  0.99664531  0.00958973
   0.92458421  0.33001971  0.34293360
   0.66987162  0.59460795  0.34295521
   0.07539596  0.67004550  0.65707928
   0.32999244  0.40531565  0.65703047
   0.40876658  0.33668043  0.32374014
   0.74204659  0.00319414  0.99041711
   0.99680804  0.73888427  0.99042387
   0.66343515  0.07201611  0.32361233
   0.59456055  0.92464667  0.65708216
   0.26119152  0.25790940  0.99046372
   0.92801252  0.59138947  0.32371636
 
 position of ions in cartesian coordinates  (Angst):
  -3.75441509 11.90008540 13.38858946
  -1.53795468  2.73162698 13.39111642
   5.29474057  9.23321363 13.39073617
   8.42874939  9.20137407  1.53680438
   1.59711676  2.69902901  1.53747835
  10.64528651  0.03230599  1.53677208
  -1.59638550  5.25580820  8.41414919
   3.13572077  7.92244245  8.41610168
  10.02556615  3.94547118  3.43985555
   5.29327233  1.27861807  3.43829945
   1.54005898  5.22371281 11.48644052
   8.43027522  1.24549106  6.51122494
  -1.53877817 10.68731453  8.41369921
   5.35100501  6.70939483  3.44092448
   1.59696649 10.65448624 11.48761716
  -3.13484604  7.98732616 11.48730538
   8.48570656  6.67610237  6.51254551
   3.75475559  4.01053926  6.51306991
  -1.53464097  2.73591402  1.60809703
  -1.53474618 10.69079655 11.55776927
  -1.60144039  5.25770308 11.55683257
   5.28694830  1.28058564  6.58123359
   5.28709799  9.23588778  1.60843429
   5.35454548  6.71358533  6.58331614
  -3.13779186  7.99349310  8.34419538
   3.75358359  4.01725620  3.36912050
   3.13752239  7.91596061 11.55890114
  10.02738341  3.93810952  6.58302439
  -3.75348349 11.89371250  1.60712866
   1.53464693  5.21806195  8.34369893
   1.60233236 10.65293970  8.34416766
   8.42468764  1.24158248  3.36763577
   8.42523243  9.19617144 13.31899319
   8.49221320  6.67402414  3.36958399
  10.64446662  0.03861319 13.31962630
   1.60230336  2.69761030 13.32038410
  11.81610689  1.28403414  1.84402583
  -1.96263450  9.23926718 11.79370573
  -0.13063480  5.61377313 11.79293700
  -2.09621729  6.89636043  8.10804356
   1.96497736  6.66947184  8.10937173
   6.75830772  1.63307120  6.81694288
   4.79684905 10.87489319 13.08290078
   6.75943608  9.58997146  1.84465445
  -4.92708160 10.64837216 13.08191264
   8.85303431  2.69290807  3.13264056
   4.92478145  5.26261029  6.82032132
   4.79544337  2.91951734  3.13272889
   2.09379999  9.01229368 11.79393381
   0.13022865 10.29856658  8.10807639
   8.98544835  5.03550064  6.81825423
   0.13170489  2.34166022 13.08421177
   2.09500851  1.05779499  1.84433624
   7.02119051  6.32017570  3.13430807
  11.44159372  3.68742636  2.48050263
  -2.33812612 11.64333997 12.43034034
  -2.02313686  4.08655767 12.43130816
  11.25285389  4.15667367  7.45514374
   4.55321374  7.66633790  7.45670606
   4.86353300  0.10837771  7.45465145
   4.36253564  8.13602925 12.43274206
   4.86493282  8.06386405  2.48058421
   4.36396602  0.18047680  2.47796060
  -4.36387156  7.77487130  7.47102692
   2.02423199  3.86945701 12.44821644
   2.52686266  3.79842153  2.49680166
   2.52760683 11.75093145 12.44725424
   8.91514077  7.84613652  2.49585092
   2.02490189 11.82355972  7.46972238
   2.33765233  4.26542069  7.47113257
  -4.55056063  8.24503732 12.44743381
   9.22812250  0.28970943  2.49483601
  -0.06664837  2.87442847  1.98263282
  -0.06682480 10.82993476 11.93157425
  -2.45576873  6.45910876 11.93068726
   0.06703536  5.08124918  7.96968914
   2.45461193  9.45023055  7.96957609
   4.43480871  2.48224273  6.95675844
   6.95755434  9.05749354 12.94624431
   4.43336718 10.43785006  1.98369771
   2.45697006  1.49609499 12.94567892
   9.34529287  5.47235733  2.99444862
   6.82269741  6.85151833  6.95753911
   6.95643836  1.10346817  2.99486992
  -2.52180235  9.33455262  7.96871464
   2.52303804  6.57573931 11.93288281
   4.36811315  5.35739280  2.99391341
  11.25722422  1.37948263 12.94475478
  -4.36799759 10.55335136  1.98243678
   9.41193897  2.59818114  6.95758303
  -1.75384777  3.11691051  0.14432651
  -1.75551083 11.07311057 10.09334292
  -1.82212159  4.87551216 10.09419151
   3.57852683  7.91609086 10.09541077
   5.06562056  0.89882349  5.11811932
   5.06726000  8.85525949  0.14481500
  -3.31471000 11.89247953  0.14327275
  10.46694866  3.93777380  5.11928750
   5.13386217  7.09506938  5.11946717
  -3.57753340  7.99545914  9.80789659
   1.75492892  4.83647376  9.80731081
   3.31310661  4.01740079  4.83251315
  10.20411502  0.03805940 14.78382112
   8.64538265  8.81666889 14.78405512
   8.64611068  0.85919744  4.83074833
   1.82217016 11.03335722  9.80822298
   1.82283137  3.07761092 14.78424946
   8.71318779  7.05658616  4.83244164
 


--------------------------------------------------------------------------------------------------------


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   81979

 maximum and minimum number of plane-waves per node :      2058     2042

 maximum number of plane-waves:     81979
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   27   IZMAX=   29
   IXMIN=  -27   IYMIN=  -27   IZMIN=  -29


 real space projection operators:
  total allocation   :      41315.09 KBytes
  max/ min on nodes  :       1540.14        911.55


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0    55045. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6743. kBytes
   fftplans  :       1699. kBytes
   grid      :       6447. kBytes
   one-center:        139. kBytes
   wavefun   :      10017. kBytes
 
     INWAV:  cpu time      2.9689: real time      2.9764
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 55   NGZ = 59
  (NGX  =168   NGY  =168   NGZ  =180)
  gives a total of 178475 points

 charge density for first step will be calculated from the start-wavefunctions


--------------------------------------------------------------------------------------------------------


 Maximum index for non-local projection operator          388
 Maximum index for augmentation-charges          479 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.131
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0136: real time      0.0137


--------------------------------------- Ionic step        1  -------------------------------------------




--------------------------------------- Iteration      1(   1)  ---------------------------------------


    POTLOK:  cpu time      0.5491: real time      0.5512
    SETDIJ:  cpu time      0.9748: real time      0.9774
    TRIAL :  cpu time      1.9343: real time      1.9439
    CORREC:  cpu time      2.4704: real time      2.4770
    CHARGE:  cpu time      0.1349: real time      0.1352
    --------------------------------------------
      LOOP:  cpu time      6.0714: real time      6.0928

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9962026E+03  (-0.4223339E-03)
 number of electron     719.9999648 magnetization       0.0000000
 augmentation part      132.8113365 magnetization      -0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.17180495
  Ewald energy   TEWEN  =     -1484.53175029
  -Hartree energ DENC   =    -56051.53804712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25022988
  PAW double counting   =     74483.04736153   -79797.65364666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.63367066
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20257238 eV

  energy without entropy =     -996.20257238  energy(sigma->0) =     -996.20257238


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4707: real time      0.4718
    SETDIJ:  cpu time      0.9740: real time      0.9763
    TRIAL :  cpu time      1.8117: real time      1.8162
    CORREC:  cpu time      2.5324: real time      2.5386
    CHARGE:  cpu time      0.1359: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time      5.9269: real time      5.9415

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9499873E-03  (-0.1549219E-03)
 number of electron     719.9999648 magnetization       0.0000000
 augmentation part      132.7896416 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.17180495
  Ewald energy   TEWEN  =     -1484.53175029
  -Hartree energ DENC   =    -56051.59677359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26048787
  PAW double counting   =     74480.52518183   -79797.64115168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.07646745
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20352237 eV

  energy without entropy =     -996.20352237  energy(sigma->0) =     -996.20352237


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4677: real time      0.4688
    SETDIJ:  cpu time      1.0117: real time      1.0141
    TRIAL :  cpu time      1.8117: real time      1.8163
    CORREC:  cpu time      2.3268: real time      2.3326
    CHARGE:  cpu time      0.1362: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      5.7553: real time      5.7696

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7262381E-05  (-0.9811051E-05)
 number of electron     719.9999648 magnetization       0.0000000
 augmentation part      132.7857145 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.17180495
  Ewald energy   TEWEN  =     -1484.53175029
  -Hartree energ DENC   =    -56051.72132770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26849548
  PAW double counting   =     74480.58932702   -79796.68726578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.97794476
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20351511 eV

  energy without entropy =     -996.20351511  energy(sigma->0) =     -996.20351511


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4849: real time      0.4861
    SETDIJ:  cpu time      1.3274: real time      1.3305
    TRIAL :  cpu time      1.9416: real time      1.9465
    CORREC:  cpu time      1.8446: real time      1.8490
    CHARGE:  cpu time      0.1343: real time      0.1346
    --------------------------------------------
      LOOP:  cpu time      5.7340: real time      5.7480

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1324320E-04  ( 0.1037537E-04)
 number of electron     719.9999648 magnetization       0.0000000
 augmentation part      132.7873717 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.17180495
  Ewald energy   TEWEN  =     -1484.53175029
  -Hartree energ DENC   =    -56051.73075825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26960380
  PAW double counting   =     74480.37966846   -79796.27489203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.17232449
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20350187 eV

  energy without entropy =     -996.20350187  energy(sigma->0) =     -996.20350187


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4536: real time      0.4546
    SETDIJ:  cpu time      1.0112: real time      1.0136
    TRIAL :  cpu time      1.7589: real time      1.7634
    CORREC:  cpu time      1.8306: real time      1.8349
    CHARGE:  cpu time      0.1342: real time      0.1345
    --------------------------------------------
      LOOP:  cpu time      5.1896: real time      5.2026

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7338946E-04  ( 0.2090087E-04)
 number of electron     719.9999648 magnetization       0.0000000
 augmentation part      132.7888447 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.17180495
  Ewald energy   TEWEN  =     -1484.53175029
  -Hartree energ DENC   =    -56051.67189174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26838201
  PAW double counting   =     74479.08228562   -79794.96209515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.24545665
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20357526 eV

  energy without entropy =     -996.20357526  energy(sigma->0) =     -996.20357526


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4529: real time      0.4539
    SETDIJ:  cpu time      0.9945: real time      0.9969
    TRIAL :  cpu time      1.8267: real time      1.8313
    CORREC:  cpu time      2.3642: real time      2.3701
    CHARGE:  cpu time      0.1397: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      5.7793: real time      5.7937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3644646E-04  (-0.1184515E-04)
 number of electron     719.9999648 magnetization       0.0000000
 augmentation part      132.7906922 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.17180495
  Ewald energy   TEWEN  =     -1484.53175029
  -Hartree energ DENC   =    -56051.72806769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.27247748
  PAW double counting   =     74477.94464560   -79793.87297524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.14489251
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20361170 eV

  energy without entropy =     -996.20361170  energy(sigma->0) =     -996.20361170


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4532: real time      0.4543
    SETDIJ:  cpu time      1.0156: real time      1.0180
    TRIAL :  cpu time      1.7507: real time      1.7551
    CORREC:  cpu time      2.3463: real time      2.3522
    CHARGE:  cpu time      0.1502: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      5.7168: real time      5.7313

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1859953E-04  (-0.2138327E-05)
 number of electron     719.9999648 magnetization       0.0000000
 augmentation part      132.7900286 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.17180495
  Ewald energy   TEWEN  =     -1484.53175029
  -Hartree energ DENC   =    -56051.66648286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26820471
  PAW double counting   =     74477.89124655   -79793.89361368
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.12818566
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20363030 eV

  energy without entropy =     -996.20363030  energy(sigma->0) =     -996.20363030


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4522: real time      0.4533
    SETDIJ:  cpu time      1.0098: real time      1.0122
    TRIAL :  cpu time      1.7701: real time      1.7746
    CORREC:  cpu time      2.3096: real time      2.3153
    CHARGE:  cpu time      0.1346: real time      0.1349
    --------------------------------------------
      LOOP:  cpu time      5.6775: real time      5.6918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3629568E-05  (-0.7413625E-06)
 number of electron     719.9999648 magnetization       0.0000000
 augmentation part      132.7897600 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.17180495
  Ewald energy   TEWEN  =     -1484.53175029
  -Hartree energ DENC   =    -56051.67114814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26834792
  PAW double counting   =     74477.89872293   -79793.87265046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.15209956
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20362667 eV

  energy without entropy =     -996.20362667  energy(sigma->0) =     -996.20362667


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4691: real time      0.4702
    SETDIJ:  cpu time      1.0035: real time      1.0059
    TRIAL :  cpu time      1.8598: real time      1.8645
    CORREC:  cpu time      1.8856: real time      1.8901
    CHARGE:  cpu time      0.1451: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      5.3642: real time      5.3773

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1064574E-05  ( 0.5261218E-05)
 number of electron     719.9999648 magnetization       0.0000000
 augmentation part      132.7895546 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.17180495
  Ewald energy   TEWEN  =     -1484.53175029
  -Hartree energ DENC   =    -56051.67301983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26833376
  PAW double counting   =     74477.89187419   -79793.85480253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.16121184
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20362561 eV

  energy without entropy =     -996.20362561  energy(sigma->0) =     -996.20362561


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4772: real time      0.4783
    SETDIJ:  cpu time      1.0083: real time      1.0106
    TRIAL :  cpu time      1.8527: real time      1.8574
    CORREC:  cpu time      1.8616: real time      1.8660
    CHARGE:  cpu time      0.1352: real time      0.1355
    --------------------------------------------
      LOOP:  cpu time      5.3360: real time      5.3490

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3647569E-05  ( 0.1757198E-06)
 number of electron     719.9999648 magnetization       0.0000000
 augmentation part      132.7903495 magnetization      -0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.17180495
  Ewald energy   TEWEN  =     -1484.53175029
  -Hartree energ DENC   =    -56051.67359934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26791957
  PAW double counting   =     74477.82693602   -79793.78255620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.16752994
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20362925 eV

  energy without entropy =     -996.20362925  energy(sigma->0) =     -996.20362925


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4457: real time      0.4468
    SETDIJ:  cpu time      1.0060: real time      1.0084
    TRIAL :  cpu time      1.7245: real time      1.7289
    CORREC:  cpu time      1.8362: real time      1.8406
    CHARGE:  cpu time      0.1361: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      5.1493: real time      5.1622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1957652E-04  ( 0.3991458E-07)
 number of electron     719.9999648 magnetization       0.0000000
 augmentation part      132.7904792 magnetization      -0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.17180495
  Ewald energy   TEWEN  =     -1484.53175029
  -Hartree energ DENC   =    -56051.66016562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26658740
  PAW double counting   =     74477.63833817   -79793.62487820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.14873123
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20364883 eV

  energy without entropy =     -996.20364883  energy(sigma->0) =     -996.20364883


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4746: real time      0.4758
    SETDIJ:  cpu time      1.0037: real time      1.0060
    TRIAL :  cpu time      1.8862: real time      1.8910
    CORREC:  cpu time      1.8729: real time      1.8773
    CHARGE:  cpu time      0.1336: real time      0.1339
    --------------------------------------------
      LOOP:  cpu time      5.3718: real time      5.3853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9699696E-05  ( 0.2691454E-07)
 number of electron     719.9999648 magnetization       0.0000000
 augmentation part      132.7911103 magnetization      -0.0000051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.17180495
  Ewald energy   TEWEN  =     -1484.53175029
  -Hartree energ DENC   =    -56051.65899682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26661267
  PAW double counting   =     74477.50175690   -79793.48438843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.15384349
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20365853 eV

  energy without entropy =     -996.20365853  energy(sigma->0) =     -996.20365853


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4625: real time      0.4636
    SETDIJ:  cpu time      1.0042: real time      1.0066
    TRIAL :  cpu time      1.8463: real time      1.8509
    CORREC:  cpu time      1.9328: real time      1.9374
    CHARGE:  cpu time      0.1337: real time      0.1340
    --------------------------------------------
      LOOP:  cpu time      5.3804: real time      5.3937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1694472E-04  ( 0.3088063E-06)
 number of electron     719.9999648 magnetization       0.0000000
 augmentation part      132.7911358 magnetization      -0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.17180495
  Ewald energy   TEWEN  =     -1484.53175029
  -Hartree energ DENC   =    -56051.66416214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26699682
  PAW double counting   =     74477.30047105   -79793.30305907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.12912277
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20367548 eV

  energy without entropy =     -996.20367548  energy(sigma->0) =     -996.20367548


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4826: real time      0.4838
    SETDIJ:  cpu time      1.0103: real time      1.0127
    TRIAL :  cpu time      1.7451: real time      1.7495
    CORREC:  cpu time      1.8732: real time      1.8776
    CHARGE:  cpu time      0.1426: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      5.2548: real time      5.2677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1226814E-05  ( 0.3133854E-07)
 number of electron     719.9999648 magnetization       0.0000000
 augmentation part      132.7916130 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.17180495
  Ewald energy   TEWEN  =     -1484.53175029
  -Hartree energ DENC   =    -56051.65788627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26649036
  PAW double counting   =     74477.24624134   -79793.24567336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.13804942
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20367670 eV

  energy without entropy =     -996.20367670  energy(sigma->0) =     -996.20367670


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4611: real time      0.4622
    SETDIJ:  cpu time      1.1335: real time      1.1362
    TRIAL :  cpu time      1.8191: real time      1.8237
    CORREC:  cpu time      1.8840: real time      1.8885
    CHARGE:  cpu time      0.1524: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      5.4513: real time      5.4644

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1073757E-04  ( 0.2060924E-07)
 number of electron     719.9999648 magnetization       0.0000000
 augmentation part      132.7924869 magnetization      -0.0000088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.17180495
  Ewald energy   TEWEN  =     -1484.53175029
  -Hartree energ DENC   =    -56051.64736901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26558725
  PAW double counting   =     74477.08341264   -79793.09516941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.13534955
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20368744 eV

  energy without entropy =     -996.20368744  energy(sigma->0) =     -996.20368744


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4492: real time      0.4502
    SETDIJ:  cpu time      1.0058: real time      1.0081
    TRIAL :  cpu time      1.7523: real time      1.7567
    CORREC:  cpu time      2.2980: real time      2.3037
    CHARGE:  cpu time      0.1469: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time      5.6531: real time      5.6673

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2389165E-04  (-0.2517165E-05)
 number of electron     719.9999648 magnetization       0.0000000
 augmentation part      132.7918001 magnetization      -0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.17180495
  Ewald energy   TEWEN  =     -1484.53175029
  -Hartree energ DENC   =    -56051.64747543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26548930
  PAW double counting   =     74476.89473313   -79792.93860579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.10305319
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20371133 eV

  energy without entropy =     -996.20371133  energy(sigma->0) =     -996.20371133


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4507: real time      0.4518
    SETDIJ:  cpu time      1.0027: real time      1.0050
    TRIAL :  cpu time      1.9890: real time      1.9940
    CORREC:  cpu time      2.3262: real time      2.3319
    CHARGE:  cpu time      0.1607: real time      0.1611
    --------------------------------------------
      LOOP:  cpu time      5.9307: real time      5.9453

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2873639E-05  (-0.9786044E-05)
 number of electron     719.9999648 magnetization       0.0000000
 augmentation part      132.7924131 magnetization      -0.0000060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.17180495
  Ewald energy   TEWEN  =     -1484.53175029
  -Hartree energ DENC   =    -56051.64070087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26522063
  PAW double counting   =     74476.83520883   -79792.83503450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.15360321
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20370846 eV

  energy without entropy =     -996.20370846  energy(sigma->0) =     -996.20370846


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4536: real time      0.4546
    SETDIJ:  cpu time      1.0081: real time      1.0104
    TRIAL :  cpu time      1.7497: real time      1.7541
    CORREC:  cpu time      1.8529: real time      1.8573
    CHARGE:  cpu time      0.1360: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time      5.2012: real time      5.2141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1280282E-04  ( 0.2558057E-05)
 number of electron     719.9999648 magnetization       0.0000000
 augmentation part      132.7927779 magnetization      -0.0000165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.17180495
  Ewald energy   TEWEN  =     -1484.53175029
  -Hartree energ DENC   =    -56051.64624294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26556721
  PAW double counting   =     74476.83903403   -79792.87093924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.11634097
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20372126 eV

  energy without entropy =     -996.20372126  energy(sigma->0) =     -996.20372126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4590
    SETDIJ:  cpu time      1.0044: real time      1.0068
    TRIAL :  cpu time      1.7404: real time      1.7448
    CORREC:  cpu time      2.3192: real time      2.3250
    CHARGE:  cpu time      0.1404: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      5.6635: real time      5.6775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3066336E-05  (-0.7366586E-06)
 number of electron     719.9999648 magnetization       0.0000000
 augmentation part      132.7926727 magnetization      -0.0000093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.17180495
  Ewald energy   TEWEN  =     -1484.53175029
  -Hartree energ DENC   =    -56051.64953976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26570026
  PAW double counting   =     74476.83550186   -79792.88641930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.09416803
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20372433 eV

  energy without entropy =     -996.20372433  energy(sigma->0) =     -996.20372433


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4712: real time      0.4723
    SETDIJ:  cpu time      1.0039: real time      1.0062
    TRIAL :  cpu time      1.8443: real time      1.8489
    CORREC:  cpu time      2.4454: real time      2.4515
    EDDIAG:  cpu time      0.4956: real time      0.4970
    CHARGE:  cpu time      0.1347: real time      0.1350
    --------------------------------------------
      LOOP:  cpu time      6.3961: real time      6.4122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4118192E-08  (-0.5937975E-07)
 number of electron     719.9999648 magnetization       0.0000000
 augmentation part      132.7926388 magnetization      -0.0000076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.17180495
  Ewald energy   TEWEN  =     -1484.53175029
  -Hartree energ DENC   =    -56051.64710623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26555169
  PAW double counting   =     74476.83571878   -79792.88036124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.10272797
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20372432 eV

  energy without entropy =     -996.20372432  energy(sigma->0) =     -996.20372432


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.4619


 average (electrostatic) potential at core
  the test charge radii are     0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1-105.8432       2-105.8467       3-105.8521       4-105.8292       5-105.8458
       6-105.8378       7-105.8601       8-105.8553       9-105.8476      10-105.8422
      11-105.8501      12-105.8469      13-105.8278      14-105.8447      15-105.8467
      16-105.8505      17-105.8501      18-105.8487      19 -84.9987      20 -84.9989
      21 -85.0004      22 -84.9928      23 -84.9983      24 -85.0063      25 -85.0017
      26 -84.9985      27 -85.0035      28 -85.0025      29 -84.9911      30 -85.0070
      31 -85.0038      32 -84.9930      33 -84.9990      34 -84.9959      35 -85.0001
      36 -84.9984      37-125.3003      38-125.3050      39-125.3015      40-125.3115
      41-125.3073      42-125.2975      43-125.3024      44-125.2927      45-125.2962
      46-125.2971      47-125.3118      48-125.3019      49-125.3003      50-125.2970
      51-125.3062      52-125.3038      53-125.2993      54-125.3033      55-125.2433
      56-125.2404      57-125.2383      58-125.2515      59-125.2433      60-125.2246
      61-125.2485      62-125.2391      63-125.2379      64-125.2428      65-125.2430
      66-125.2375      67-125.2434      68-125.2247      69-125.2466      70-125.2468
      71-125.2493      72-125.2333      73-125.2393      74-125.2413      75-125.2472
      76-125.2563      77-125.2468      78-125.2469      79-125.2499      80-125.2436
      81-125.2386      82-125.2481      83-125.2487      84-125.2407      85-125.2270
      86-125.2476      87-125.2423      88-125.2425      89-125.2301      90-125.2459
      91-125.2862      92-125.2738      93-125.2950      94-125.2927      95-125.2819
      96-125.2879      97-125.2778      98-125.2897      99-125.2941     100-125.2913
     101-125.2917     102-125.2863     103-125.2841     104-125.2760     105-125.2782
     106-125.2925     107-125.2867     108-125.2861
 
 
 
 E-fermi :  -2.7151     XC(G=0):  -6.1730     alpha+bet : -5.8259

 Fermi energy:        -2.7151057126

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -106.6848      1.00000
      2    -106.6801      1.00000
      3    -106.6767      1.00000
      4    -106.6754      1.00000
      5    -106.6750      1.00000
      6    -106.6749      1.00000
      7    -106.6735      1.00000
      8    -106.6722      1.00000
      9    -106.6717      1.00000
     10    -106.6715      1.00000
     11    -106.6714      1.00000
     12    -106.6707      1.00000
     13    -106.6693      1.00000
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     17    -106.6540      1.00000
     18    -106.6525      1.00000
     19     -66.4265      1.00000
     20     -66.4219      1.00000
     21     -66.4184      1.00000
     22     -66.4171      1.00000
     23     -66.4168      1.00000
     24     -66.4166      1.00000
     25     -66.4153      1.00000
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     28     -66.4136      1.00000
     29     -66.4133      1.00000
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     55     -66.3918      1.00000
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    487       9.1068      0.00000
    488       9.1281      0.00000
    489       9.1892      0.00000
    490       9.2341      0.00000
 Fermi energy:        -2.7151057126

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -106.6848      1.00000
      2    -106.6801      1.00000
      3    -106.6767      1.00000
      4    -106.6754      1.00000
      5    -106.6750      1.00000
      6    -106.6749      1.00000
      7    -106.6735      1.00000
      8    -106.6722      1.00000
      9    -106.6717      1.00000
     10    -106.6715      1.00000
     11    -106.6714      1.00000
     12    -106.6707      1.00000
     13    -106.6693      1.00000
     14    -106.6679      1.00000
     15    -106.6669      1.00000
     16    -106.6627      1.00000
     17    -106.6540      1.00000
     18    -106.6525      1.00000
     19     -66.4265      1.00000
     20     -66.4219      1.00000
     21     -66.4184      1.00000
     22     -66.4171      1.00000
     23     -66.4168      1.00000
     24     -66.4166      1.00000
     25     -66.4153      1.00000
     26     -66.4140      1.00000
     27     -66.4138      1.00000
     28     -66.4136      1.00000
     29     -66.4133      1.00000
     30     -66.4132      1.00000
     31     -66.4124      1.00000
     32     -66.4111      1.00000
     33     -66.4098      1.00000
     34     -66.4088      1.00000
     35     -66.4085      1.00000
     36     -66.4057      1.00000
     37     -66.4043      1.00000
     38     -66.4041      1.00000
     39     -66.4039      1.00000
     40     -66.4037      1.00000
     41     -66.4024      1.00000
     42     -66.4011      1.00000
     43     -66.4011      1.00000
     44     -66.4006      1.00000
     45     -66.4005      1.00000
     46     -66.4003      1.00000
     47     -66.3997      1.00000
     48     -66.3983      1.00000
     49     -66.3969      1.00000
     50     -66.3965      1.00000
     51     -66.3959      1.00000
     52     -66.3958      1.00000
     53     -66.3943      1.00000
     54     -66.3931      1.00000
     55     -66.3918      1.00000
     56     -66.3915      1.00000
     57     -66.3914      1.00000
     58     -66.3914      1.00000
     59     -66.3898      1.00000
     60     -66.3886      1.00000
     61     -66.3881      1.00000
     62     -66.3878      1.00000
     63     -66.3877      1.00000
     64     -66.3870      1.00000
     65     -66.3857      1.00000
     66     -66.3841      1.00000
     67     -66.3832      1.00000
     68     -66.3829      1.00000
     69     -66.3815      1.00000
     70     -66.3791      1.00000
     71     -66.3704      1.00000
     72     -66.3687      1.00000
     73     -24.4356      1.00000
     74     -24.3430      1.00000
     75     -24.3417      1.00000
     76     -24.3125      1.00000
     77     -24.3107      1.00000
     78     -24.3082      1.00000
     79     -24.3079      1.00000
     80     -24.2463      1.00000
     81     -24.2460      1.00000
     82     -24.2194      1.00000
     83     -24.2185      1.00000
     84     -24.2042      1.00000
     85     -24.2030      1.00000
     86     -24.1937      1.00000
     87     -24.1935      1.00000
     88     -24.1918      1.00000
     89     -24.1908      1.00000
     90     -24.1716      1.00000
     91     -22.1241      1.00000
     92     -22.1210      1.00000
     93     -22.1200      1.00000
     94     -22.1180      1.00000
     95     -22.1166      1.00000
     96     -22.1129      1.00000
     97     -22.1124      1.00000
     98     -22.1032      1.00000
     99     -22.0975      1.00000
    100     -22.0625      1.00000
    101     -22.0595      1.00000
    102     -21.9710      1.00000
    103     -21.9682      1.00000
    104     -21.9671      1.00000
    105     -21.9652      1.00000
    106     -21.8949      1.00000
    107     -21.8946      1.00000
    108     -21.7700      1.00000
    109     -21.7622      1.00000
    110     -21.7594      1.00000
    111     -21.7561      1.00000
    112     -21.7527      1.00000
    113     -21.7514      1.00000
    114     -21.7509      1.00000
    115     -21.7507      1.00000
    116     -21.7478      1.00000
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    118     -21.7420      1.00000
    119     -21.7407      1.00000
    120     -21.7398      1.00000
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    122     -21.7371      1.00000
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    140     -21.7117      1.00000
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    148     -11.9276      1.00000
    149     -11.9256      1.00000
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    151     -11.9217      1.00000
    152     -11.6534      1.00000
    153     -11.6523      1.00000
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    156     -11.3769      1.00000
    157     -11.3759      1.00000
    158     -11.3744      1.00000
    159     -11.3734      1.00000
    160     -11.3363      1.00000
    161     -11.3336      1.00000
    162     -11.3324      1.00000
    163     -10.2336      1.00000
    164     -10.0333      1.00000
    165     -10.0296      1.00000
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    167     -10.0272      1.00000
    168      -9.9955      1.00000
    169      -9.9932      1.00000
    170      -9.7822      1.00000
    171      -9.7791      1.00000
    172      -9.6052      1.00000
    173      -9.6036      1.00000
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    177      -9.1641      1.00000
    178      -9.0847      1.00000
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    195      -8.6375      1.00000
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    198      -8.5789      1.00000
    199      -8.5769      1.00000
    200      -8.5755      1.00000
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    202      -8.5391      1.00000
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    210      -8.2638      1.00000
    211      -8.2613      1.00000
    212      -8.2600      1.00000
    213      -8.2566      1.00000
    214      -8.1163      1.00000
    215      -8.1133      1.00000
    216      -8.0455      1.00000
    217      -6.4648      1.00000
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    220      -6.4235      1.00000
    221      -6.4218      1.00000
    222      -6.3942      1.00000
    223      -6.3930      1.00000
    224      -6.3922      1.00000
    225      -6.3906      1.00000
    226      -6.3530      1.00000
    227      -6.3510      1.00000
    228      -6.3252      1.00000
    229      -6.3235      1.00000
    230      -6.2728      1.00000
    231      -6.2469      1.00000
    232      -6.2453      1.00000
    233      -6.2430      1.00000
    234      -6.2420      1.00000
    235      -6.1887      1.00000
    236      -6.1228      1.00000
    237      -6.1216      1.00000
    238      -6.1207      1.00000
    239      -6.1196      1.00000
    240      -6.0176      1.00000
    241      -6.0175      1.00000
    242      -6.0121      1.00000
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    245      -5.6482      1.00000
    246      -5.6226      1.00000
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    248      -5.5937      1.00000
    249      -5.5373      1.00000
    250      -5.4741      1.00000
    251      -5.4720      1.00000
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    253      -5.4609      1.00000
    254      -5.4274      1.00000
    255      -5.4268      1.00000
    256      -5.4258      1.00000
    257      -5.4241      1.00000
    258      -5.3811      1.00000
    259      -5.3788      1.00000
    260      -5.2292      1.00000
    261      -5.2261      1.00000
    262      -5.2174      1.00000
    263      -5.1937      1.00000
    264      -5.1920      1.00000
    265      -5.1913      1.00000
    266      -5.1898      1.00000
    267      -5.1548      1.00000
    268      -5.1541      1.00000
    269      -5.1196      1.00000
    270      -5.1178      1.00000
    271      -5.1157      1.00000
    272      -5.1147      1.00000
    273      -5.0922      1.00000
    274      -5.0835      1.00000
    275      -5.0826      1.00000
    276      -5.0812      1.00000
    277      -5.0794      1.00000
    278      -5.0783      1.00000
    279      -5.0769      1.00000
    280      -5.0730      1.00000
    281      -5.0704      1.00000
    282      -5.0503      1.00000
    283      -5.0483      1.00000
    284      -5.0465      1.00000
    285      -5.0463      1.00000
    286      -5.0449      1.00000
    287      -5.0434      1.00000
    288      -5.0003      1.00000
    289      -4.9981      1.00000
    290      -4.9968      1.00000
    291      -4.9959      1.00000
    292      -4.9951      1.00000
    293      -4.9944      1.00000
    294      -4.9817      1.00000
    295      -4.9453      1.00000
    296      -4.9433      1.00000
    297      -4.9310      1.00000
    298      -4.9250      1.00000
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    300      -4.8676      1.00000
    301      -4.8663      1.00000
    302      -4.8333      1.00000
    303      -4.8312      1.00000
    304      -4.8299      1.00000
    305      -4.8284      1.00000
    306      -4.7419      1.00000
    307      -4.0239      1.00000
    308      -4.0224      1.00000
    309      -4.0211      1.00000
    310      -4.0204      1.00000
    311      -4.0057      1.00000
    312      -4.0052      1.00000
    313      -3.9915      1.00000
    314      -3.9755      1.00000
    315      -3.9754      1.00000
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    317      -3.9505      1.00000
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    319      -3.9187      1.00000
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    321      -3.9167      1.00000
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    325      -3.8649      1.00000
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    347      -3.2752      1.00000
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    350      -3.2723      1.00000
    351      -3.2622      1.00000
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    358      -3.1396      1.00000
    359      -3.1367      1.00000
    360      -3.1347      1.00000
    361       3.3031      0.00000
    362       4.0617      0.00000
    363       4.0634      0.00000
    364       4.7019      0.00000
    365       4.7041      0.00000
    366       4.7056      0.00000
    367       4.7069      0.00000
    368       4.9287      0.00000
    369       4.9300      0.00000
    370       5.1562      0.00000
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    378       5.5976      0.00000
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    380       5.5994      0.00000
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    382       6.3420      0.00000
    383       6.3422      0.00000
    384       6.3629      0.00000
    385       6.3663      0.00000
    386       6.4155      0.00000
    387       6.4340      0.00000
    388       6.6940      0.00000
    389       6.6968      0.00000
    390       6.7244      0.00000
    391       6.7283      0.00000
    392       6.7636      0.00000
    393       6.7641      0.00000
    394       6.7653      0.00000
    395       6.7670      0.00000
    396       6.8430      0.00000
    397       6.8451      0.00000
    398       6.8881      0.00000
    399       6.8909      0.00000
    400       6.8919      0.00000
    401       6.8930      0.00000
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    403       6.8966      0.00000
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    405       6.9868      0.00000
    406       6.9869      0.00000
    407       6.9874      0.00000
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    429       7.6025      0.00000
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    482       9.0334      0.00000
    483       9.0510      0.00000
    484       9.0535      0.00000
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    490       9.2313      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-68.706  69.201  19.254  -0.008   0.006  -0.006   0.008  -0.006
 69.201 -69.734 -18.933   0.008  -0.006   0.006  -0.008   0.006
 19.254 -18.933   6.186   0.002  -0.001   0.001  -0.002   0.001
 -0.008   0.008   0.002 -66.407   0.002  -0.004  67.084  -0.002
  0.006  -0.006  -0.001   0.002 -66.410  -0.006  -0.002  67.087
 -0.006   0.006   0.001  -0.004  -0.006 -66.414   0.004   0.006
  0.008  -0.008  -0.002  67.084  -0.002   0.004 -68.046   0.002
 -0.006   0.006   0.001  -0.002  67.087   0.006   0.002 -68.049
  0.006  -0.006  -0.001   0.004   0.006  67.091  -0.004  -0.006
  0.002  -0.001   0.000   4.198  -0.000   0.000  -4.226   0.000
 -0.001   0.001  -0.000  -0.000   4.198   0.001   0.000  -4.226
  0.001  -0.001   0.000   0.000   0.001   4.199  -0.000  -0.000
 -0.001   0.002   0.004  -0.003   0.000  -0.002   0.007  -0.001
  0.000  -0.001  -0.001   0.000  -0.001   0.000   0.001   0.002
  0.000  -0.000  -0.000   0.001   0.003   0.002  -0.000  -0.006
 -0.001   0.002   0.005   0.000   0.001  -0.001  -0.001  -0.003
 -0.001   0.001   0.003   0.000  -0.000   0.000   0.002   0.001
  0.003  -0.003  -0.003   0.020  -0.003   0.011  -0.022   0.003
 -0.001   0.002   0.001   0.004   0.005  -0.003  -0.005  -0.005
 -0.000   0.000   0.000  -0.002  -0.019  -0.012   0.002   0.021
  0.005  -0.005  -0.004  -0.003  -0.009   0.008   0.003   0.010
  0.003  -0.004  -0.003   0.003   0.002  -0.008  -0.004  -0.002
 pseudopotential strength for first ion, spin component:           2
-68.706  69.201  19.254  -0.008   0.006  -0.006   0.008  -0.006
 69.201 -69.734 -18.933   0.008  -0.006   0.006  -0.008   0.006
 19.254 -18.933   6.186   0.002  -0.001   0.001  -0.002   0.001
 -0.008   0.008   0.002 -66.407   0.002  -0.004  67.084  -0.002
  0.006  -0.006  -0.001   0.002 -66.410  -0.006  -0.002  67.087
 -0.006   0.006   0.001  -0.004  -0.006 -66.414   0.004   0.006
  0.008  -0.008  -0.002  67.084  -0.002   0.004 -68.046   0.002
 -0.006   0.006   0.001  -0.002  67.087   0.006   0.002 -68.049
  0.006  -0.006  -0.001   0.004   0.006  67.091  -0.004  -0.006
  0.002  -0.001   0.000   4.198  -0.000   0.000  -4.226   0.000
 -0.001   0.001  -0.000  -0.000   4.198   0.001   0.000  -4.226
  0.001  -0.001   0.000   0.000   0.001   4.199  -0.000  -0.000
 -0.001   0.002   0.004  -0.003   0.000  -0.002   0.007  -0.001
  0.000  -0.001  -0.001   0.000  -0.001   0.000   0.001   0.002
  0.000  -0.000  -0.000   0.001   0.003   0.002  -0.000  -0.006
 -0.001   0.002   0.005   0.000   0.001  -0.001  -0.001  -0.003
 -0.001   0.001   0.003   0.000  -0.000   0.000   0.002   0.001
  0.003  -0.003  -0.003   0.020  -0.003   0.011  -0.022   0.003
 -0.001   0.002   0.001   0.004   0.005  -0.003  -0.005  -0.005
 -0.000   0.000   0.000  -0.002  -0.019  -0.012   0.002   0.021
  0.005  -0.005  -0.004  -0.003  -0.009   0.008   0.003   0.010
  0.003  -0.004  -0.003   0.003   0.002  -0.008  -0.004  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.647   1.492   0.964   0.027  -0.015   0.023   0.029  -0.026   0.024   0.011  -0.011   0.010  -0.007  -0.004  -0.000  -0.006
  1.492   2.358   0.866   0.029  -0.022   0.024   0.031  -0.033   0.026   0.011  -0.009   0.010  -0.007  -0.004  -0.000  -0.006
  0.964   0.866   0.528  -0.004   0.002  -0.004  -0.005   0.004  -0.004  -0.012   0.011  -0.009  -0.008   0.003  -0.000  -0.009
  0.027   0.029  -0.004   3.289  -0.009  -0.023   1.251  -0.011  -0.018   0.664   0.001  -0.012  -0.157  -0.072  -0.006   0.020
 -0.015  -0.022   0.002  -0.009   3.291  -0.025  -0.011   1.256  -0.019   0.001   0.659  -0.015   0.020  -0.005   0.152   0.109
  0.023   0.024  -0.004  -0.023  -0.025   3.278  -0.018  -0.019   1.250  -0.012  -0.015   0.653  -0.068   0.021   0.093  -0.108
  0.029   0.031  -0.005   1.251  -0.011  -0.018   1.213  -0.013  -0.013   0.707   0.001  -0.014  -0.159  -0.073  -0.006   0.020
 -0.026  -0.033   0.004  -0.011   1.256  -0.019  -0.013   1.219  -0.013   0.001   0.701  -0.017   0.021  -0.005   0.154   0.110
  0.024   0.026  -0.004  -0.018  -0.019   1.250  -0.013  -0.013   1.222  -0.014  -0.017   0.693  -0.069   0.021   0.094  -0.109
  0.011   0.011  -0.012   0.664   0.001  -0.012   0.707   0.001  -0.014   0.487   0.010  -0.017  -0.090  -0.037  -0.004   0.012
 -0.011  -0.009   0.011   0.001   0.659  -0.015   0.001   0.701  -0.017   0.010   0.474  -0.022   0.014  -0.006   0.086   0.059
  0.010   0.010  -0.009  -0.012  -0.015   0.653  -0.014  -0.017   0.693  -0.017  -0.022   0.456  -0.039   0.014   0.053  -0.060
 -0.007  -0.007  -0.008  -0.157   0.020  -0.068  -0.159   0.021  -0.069  -0.090   0.014  -0.039   0.054   0.010  -0.003   0.007
 -0.004  -0.004   0.003  -0.072  -0.005   0.021  -0.073  -0.005   0.021  -0.037  -0.006   0.014   0.010   0.028   0.001  -0.004
 -0.000  -0.000  -0.000  -0.006   0.152   0.093  -0.006   0.154   0.094  -0.004   0.086   0.053  -0.003   0.001   0.058   0.006
 -0.006  -0.006  -0.009   0.020   0.109  -0.108   0.020   0.110  -0.109   0.012   0.059  -0.060   0.007  -0.004   0.006   0.045
  0.001   0.002  -0.005  -0.075  -0.016   0.105  -0.076  -0.017   0.107  -0.040  -0.009   0.060   0.003   0.007   0.008  -0.015
 -0.000  -0.000  -0.000  -0.009   0.001  -0.004  -0.008   0.001  -0.004  -0.004   0.001  -0.002   0.002   0.001  -0.000   0.000
 -0.000  -0.000  -0.000  -0.004  -0.000   0.001  -0.004  -0.000   0.001  -0.002  -0.000   0.001   0.001   0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.009   0.005  -0.000   0.008   0.005  -0.000   0.004   0.002  -0.000   0.000   0.002   0.000
 -0.000  -0.000  -0.000   0.001   0.006  -0.006   0.001   0.006  -0.006   0.001   0.003  -0.003   0.000  -0.000   0.000   0.002
  0.000   0.000  -0.000  -0.004  -0.001   0.006  -0.004  -0.001   0.006  -0.002  -0.000   0.003   0.000   0.000   0.000  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0043: real time      0.0043
    FORNL :  cpu time      0.2083: real time      0.2089
    STRESS:  cpu time      2.6081: real time      2.6149
    FORCOR:  cpu time      0.4285: real time      0.4298
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   673.17180   673.17180   673.17180
  Ewald    -350.23942  -352.16764  -782.41283    -3.19089     2.21888     3.67779
  Hartree 18845.70168 18846.29373 18359.65087    -1.64975    -0.28194     2.44741
  E(xc)   -4094.61897 -4094.60645 -4094.31381     0.01624    -0.00149    -0.00112
  Local  -34372.96093-34371.93304-33458.19528     4.60822    -1.73012    -6.08524
  n-local  1802.09993  1801.96066  1800.67588    -0.11516     0.13734     0.04402
  augment  3908.63633  3908.68600  3909.05390     0.04906     0.00327     0.01407
  Kinetic 13588.41266 13588.56387 13592.38642     0.12220    -0.11935    -0.04431
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.20308    -0.03107     0.01696    -0.16007     0.22659     0.05262
  in kB       0.13257    -0.02028     0.01107    -0.10450     0.14792     0.03435
  external pressure =        0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2454.33
      direct lattice vectors                 reciprocal lattice vectors
    13.779930106 -0.000291917  0.000550780     0.072570196  0.041906291 -0.000004259
    -6.890574028 11.932583373 -0.000009898     0.000001775  0.083805175 -0.000000917
     0.000781745  0.000163292 14.926451014    -0.000002678 -0.000001491  0.066995162

  length of vectors
    13.779930120 13.779207394 14.926451035     0.083800780  0.083805175  0.066995162


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.206E+03 -.140E+03 0.158E+03   0.205E+03 0.139E+03 -.158E+03   0.534E+00 0.698E+00 -.399E+00
   0.224E+03 -.108E+03 0.158E+03   -.223E+03 0.108E+03 -.158E+03   -.930E+00 0.705E-01 -.412E+00
   -.181E+02 0.248E+03 0.158E+03   0.177E+02 -.248E+03 -.158E+03   0.334E+00 -.805E+00 -.413E+00
   -.224E+03 0.109E+03 -.158E+03   0.223E+03 -.109E+03 0.158E+03   0.870E+00 -.117E+00 0.409E+00
   0.181E+02 -.248E+03 -.159E+03   -.177E+02 0.247E+03 0.158E+03   -.366E+00 0.823E+00 0.452E+00
   0.206E+03 0.140E+03 -.158E+03   -.205E+03 -.139E+03 0.158E+03   -.525E+00 -.703E+00 0.407E+00
   -.182E+02 0.248E+03 0.159E+03   0.178E+02 -.247E+03 -.158E+03   0.356E+00 -.828E+00 -.447E+00
   -.206E+03 -.140E+03 0.158E+03   0.205E+03 0.140E+03 -.158E+03   0.509E+00 0.726E+00 -.452E+00
   -.206E+03 -.140E+03 0.159E+03   0.205E+03 0.139E+03 -.158E+03   0.524E+00 0.669E+00 -.430E+00
   -.183E+02 0.248E+03 0.158E+03   0.180E+02 -.247E+03 -.158E+03   0.355E+00 -.828E+00 -.423E+00
   -.224E+03 0.109E+03 -.158E+03   0.223E+03 -.109E+03 0.158E+03   0.865E+00 -.110E+00 0.417E+00
   -.223E+03 0.108E+03 -.158E+03   0.223E+03 -.108E+03 0.157E+03   0.815E+00 -.626E-01 0.410E+00
   0.224E+03 -.108E+03 0.158E+03   -.223E+03 0.108E+03 -.157E+03   -.898E+00 0.813E-01 -.399E+00
   0.224E+03 -.109E+03 0.158E+03   -.223E+03 0.109E+03 -.158E+03   -.871E+00 0.986E-01 -.429E+00
   0.182E+02 -.248E+03 -.159E+03   -.179E+02 0.247E+03 0.158E+03   -.369E+00 0.787E+00 0.427E+00
   0.206E+03 0.140E+03 -.159E+03   -.205E+03 -.139E+03 0.158E+03   -.539E+00 -.682E+00 0.443E+00
   0.185E+02 -.248E+03 -.158E+03   -.181E+02 0.247E+03 0.158E+03   -.361E+00 0.790E+00 0.414E+00
   0.206E+03 0.140E+03 -.158E+03   -.205E+03 -.139E+03 0.158E+03   -.522E+00 -.733E+00 0.409E+00
   -.147E+02 -.117E+03 -.821E+02   0.147E+02 0.117E+03 0.818E+02   0.107E+00 0.237E+00 0.310E+00
   -.145E+02 -.117E+03 -.819E+02   0.144E+02 0.117E+03 0.816E+02   0.724E-01 0.284E+00 0.278E+00
   0.109E+03 0.463E+02 -.820E+02   -.108E+03 -.462E+02 0.817E+02   -.274E+00 -.771E-01 0.342E+00
   0.109E+03 0.463E+02 -.819E+02   -.108E+03 -.462E+02 0.816E+02   -.288E+00 -.120E+00 0.329E+00
   0.109E+03 0.458E+02 -.819E+02   -.108E+03 -.458E+02 0.816E+02   -.232E+00 -.185E-01 0.317E+00
   -.146E+02 -.117E+03 -.817E+02   0.146E+02 0.117E+03 0.815E+02   0.106E+00 0.242E+00 0.275E+00
   0.942E+02 -.714E+02 0.818E+02   -.940E+02 0.713E+02 -.815E+02   -.169E+00 0.293E+00 -.328E+00
   0.940E+02 -.712E+02 0.820E+02   -.938E+02 0.710E+02 -.817E+02   -.171E+00 0.208E+00 -.322E+00
   -.943E+02 0.711E+02 -.820E+02   0.941E+02 -.709E+02 0.817E+02   0.190E+00 -.205E+00 0.301E+00
   -.940E+02 0.713E+02 -.820E+02   0.939E+02 -.711E+02 0.817E+02   0.139E+00 -.235E+00 0.284E+00
   -.941E+02 0.712E+02 -.817E+02   0.940E+02 -.710E+02 0.814E+02   0.163E+00 -.238E+00 0.304E+00
   0.146E+02 0.117E+03 0.822E+02   -.146E+02 -.117E+03 -.819E+02   -.695E-01 -.248E+00 -.317E+00
   -.109E+03 -.463E+02 0.816E+02   0.109E+03 0.462E+02 -.813E+02   0.240E+00 0.783E-01 -.297E+00
   0.148E+02 0.117E+03 0.823E+02   -.147E+02 -.117E+03 -.820E+02   -.111E+00 -.279E+00 -.327E+00
   0.145E+02 0.117E+03 0.819E+02   -.144E+02 -.117E+03 -.816E+02   -.831E-01 -.245E+00 -.240E+00
   -.109E+03 -.462E+02 0.821E+02   0.109E+03 0.461E+02 -.818E+02   0.295E+00 0.988E-01 -.344E+00
   0.942E+02 -.712E+02 0.818E+02   -.940E+02 0.710E+02 -.815E+02   -.209E+00 0.211E+00 -.280E+00
   -.109E+03 -.462E+02 0.818E+02   0.108E+03 0.461E+02 -.815E+02   0.287E+00 0.427E-01 -.293E+00
   -.149E+03 0.999E+01 -.217E+03   0.154E+03 -.363E+02 0.229E+03   -.444E+01 0.264E+02 -.120E+02
   -.149E+03 0.104E+02 -.217E+03   0.154E+03 -.368E+02 0.229E+03   -.451E+01 0.264E+02 -.120E+02
   0.653E+02 -.135E+03 -.217E+03   -.447E+02 0.152E+03 0.229E+03   -.206E+02 -.172E+02 -.121E+02
   -.834E+02 -.124E+03 0.216E+03   0.108E+03 0.114E+03 -.228E+03   -.251E+02 0.931E+01 0.121E+02
   0.149E+03 -.103E+02 0.216E+03   -.153E+03 0.366E+02 -.228E+03   0.441E+01 -.264E+02 0.120E+02
   0.649E+02 -.134E+03 -.216E+03   -.443E+02 0.151E+03 0.228E+03   -.206E+02 -.170E+02 -.120E+02
   -.839E+02 -.124E+03 0.217E+03   0.109E+03 0.114E+03 -.229E+03   -.251E+02 0.931E+01 0.121E+02
   0.661E+02 -.134E+03 -.217E+03   -.455E+02 0.151E+03 0.229E+03   -.207E+02 -.170E+02 -.121E+02
   0.149E+03 -.106E+02 0.217E+03   -.154E+03 0.369E+02 -.229E+03   0.453E+01 -.264E+02 0.120E+02
   0.149E+03 -.108E+02 0.217E+03   -.153E+03 0.371E+02 -.229E+03   0.448E+01 -.264E+02 0.120E+02
   -.149E+03 0.100E+02 -.217E+03   0.154E+03 -.363E+02 0.229E+03   -.442E+01 0.264E+02 -.121E+02
   -.835E+02 -.124E+03 0.217E+03   0.108E+03 0.115E+03 -.229E+03   -.251E+02 0.935E+01 0.120E+02
   0.840E+02 0.124E+03 -.217E+03   -.109E+03 -.114E+03 0.229E+03   0.252E+02 -.928E+01 -.120E+02
   -.663E+02 0.134E+03 0.216E+03   0.458E+02 -.151E+03 -.228E+03   0.206E+02 0.171E+02 0.120E+02
   0.835E+02 0.124E+03 -.216E+03   -.108E+03 -.114E+03 0.228E+03   0.251E+02 -.934E+01 -.120E+02
   -.655E+02 0.135E+03 0.217E+03   0.449E+02 -.152E+03 -.229E+03   0.206E+02 0.172E+02 0.121E+02
   0.837E+02 0.124E+03 -.217E+03   -.109E+03 -.114E+03 0.229E+03   0.251E+02 -.929E+01 -.121E+02
   -.654E+02 0.134E+03 0.216E+03   0.448E+02 -.151E+03 -.228E+03   0.206E+02 0.171E+02 0.120E+02
   -.209E+03 -.252E+03 0.209E+02   0.205E+03 0.278E+03 -.797E+01   0.372E+01 -.267E+02 -.130E+02
   -.210E+03 -.252E+03 0.209E+02   0.206E+03 0.278E+03 -.795E+01   0.366E+01 -.267E+02 -.130E+02
   0.322E+03 -.554E+02 0.206E+02   -.343E+03 0.390E+02 -.760E+01   0.212E+02 0.165E+02 -.130E+02
   -.114E+03 0.307E+03 0.203E+02   0.139E+03 -.317E+03 -.735E+01   -.250E+02 0.102E+02 -.130E+02
   -.209E+03 -.252E+03 0.203E+02   0.206E+03 0.279E+03 -.730E+01   0.359E+01 -.267E+02 -.130E+02
   0.323E+03 -.554E+02 0.211E+02   -.344E+03 0.390E+02 -.814E+01   0.213E+02 0.166E+02 -.130E+02
   -.113E+03 0.307E+03 0.205E+02   0.138E+03 -.317E+03 -.742E+01   -.249E+02 0.101E+02 -.131E+02
   0.323E+03 -.550E+02 0.210E+02   -.344E+03 0.385E+02 -.810E+01   0.213E+02 0.166E+02 -.130E+02
   -.114E+03 0.307E+03 0.214E+02   0.139E+03 -.317E+03 -.847E+01   -.250E+02 0.102E+02 -.129E+02
   0.113E+03 -.307E+03 -.210E+02   -.138E+03 0.317E+03 0.805E+01   0.250E+02 -.102E+02 0.130E+02
   -.322E+03 0.547E+02 -.212E+02   0.343E+03 -.381E+02 0.828E+01   -.212E+02 -.166E+02 0.129E+02
   0.114E+03 -.307E+03 -.206E+02   -.139E+03 0.317E+03 0.766E+01   0.250E+02 -.102E+02 0.130E+02
   0.113E+03 -.307E+03 -.212E+02   -.138E+03 0.317E+03 0.829E+01   0.249E+02 -.101E+02 0.130E+02
   -.323E+03 0.556E+02 -.207E+02   0.344E+03 -.392E+02 0.769E+01   -.213E+02 -.166E+02 0.130E+02
   -.323E+03 0.559E+02 -.210E+02   0.344E+03 -.395E+02 0.799E+01   -.212E+02 -.165E+02 0.131E+02
   0.210E+03 0.252E+03 -.208E+02   -.206E+03 -.279E+03 0.783E+01   -.368E+01 0.268E+02 0.130E+02
   0.209E+03 0.252E+03 -.211E+02   -.205E+03 -.278E+03 0.817E+01   -.377E+01 0.267E+02 0.129E+02
   0.210E+03 0.251E+03 -.204E+02   -.206E+03 -.278E+03 0.740E+01   -.371E+01 0.267E+02 0.130E+02
   0.598E+02 -.181E+03 -.290E+03   -.387E+02 0.188E+03 0.309E+03   -.212E+02 -.740E+01 -.191E+02
   0.599E+02 -.181E+03 -.289E+03   -.388E+02 0.189E+03 0.308E+03   -.212E+02 -.741E+01 -.191E+02
   0.127E+03 0.143E+03 -.289E+03   -.144E+03 -.128E+03 0.308E+03   0.170E+02 -.146E+02 -.191E+02
   -.597E+02 0.181E+03 0.290E+03   0.386E+02 -.188E+03 -.309E+03   0.212E+02 0.733E+01 0.191E+02
   -.127E+03 -.142E+03 0.290E+03   0.143E+03 0.127E+03 -.309E+03   -.169E+02 0.147E+02 0.192E+02
   0.127E+03 0.142E+03 -.290E+03   -.144E+03 -.127E+03 0.309E+03   0.169E+02 -.146E+02 -.192E+02
   -.598E+02 0.182E+03 0.289E+03   0.387E+02 -.189E+03 -.308E+03   0.212E+02 0.736E+01 0.191E+02
   0.127E+03 0.143E+03 -.290E+03   -.144E+03 -.128E+03 0.309E+03   0.170E+02 -.146E+02 -.192E+02
   -.127E+03 -.143E+03 0.289E+03   0.144E+03 0.128E+03 -.308E+03   -.170E+02 0.146E+02 0.191E+02
   -.127E+03 -.142E+03 0.290E+03   0.144E+03 0.128E+03 -.309E+03   -.169E+02 0.146E+02 0.192E+02
   0.599E+02 -.181E+03 -.289E+03   -.388E+02 0.188E+03 0.309E+03   -.211E+02 -.741E+01 -.192E+02
   -.602E+02 0.181E+03 0.289E+03   0.391E+02 -.188E+03 -.308E+03   0.212E+02 0.737E+01 0.191E+02
   0.187E+03 -.377E+02 0.289E+03   -.182E+03 0.596E+02 -.309E+03   -.424E+01 -.220E+02 0.192E+02
   -.187E+03 0.386E+02 -.290E+03   0.183E+03 -.605E+02 0.309E+03   0.422E+01 0.220E+02 -.192E+02
   0.187E+03 -.383E+02 0.290E+03   -.182E+03 0.602E+02 -.309E+03   -.419E+01 -.220E+02 0.192E+02
   0.187E+03 -.391E+02 0.290E+03   -.183E+03 0.611E+02 -.309E+03   -.412E+01 -.221E+02 0.192E+02
   -.187E+03 0.383E+02 -.290E+03   0.183E+03 -.603E+02 0.309E+03   0.420E+01 0.220E+02 -.192E+02
   -.186E+03 0.382E+02 -.290E+03   0.182E+03 -.601E+02 0.309E+03   0.424E+01 0.220E+02 -.192E+02
   0.159E+03 -.303E+03 -.692E+02   -.169E+03 0.321E+03 0.489E+02   0.102E+02 -.181E+02 0.203E+02
   0.159E+03 -.303E+03 -.697E+02   -.170E+03 0.321E+03 0.494E+02   0.103E+02 -.182E+02 0.203E+02
   0.183E+03 0.290E+03 -.689E+02   -.193E+03 -.308E+03 0.487E+02   0.106E+02 0.180E+02 0.203E+02
   -.342E+03 0.136E+02 -.693E+02   0.363E+03 -.138E+02 0.491E+02   -.209E+02 0.186E+00 0.203E+02
   0.183E+03 0.290E+03 -.691E+02   -.194E+03 -.307E+03 0.489E+02   0.106E+02 0.180E+02 0.203E+02
   0.183E+03 0.289E+03 -.690E+02   -.193E+03 -.307E+03 0.487E+02   0.106E+02 0.179E+02 0.203E+02
   -.342E+03 0.139E+02 -.687E+02   0.362E+03 -.142E+02 0.484E+02   -.208E+02 0.255E+00 0.203E+02
   -.342E+03 0.139E+02 -.693E+02   0.363E+03 -.141E+02 0.491E+02   -.208E+02 0.217E+00 0.203E+02
   0.160E+03 -.303E+03 -.697E+02   -.170E+03 0.321E+03 0.495E+02   0.103E+02 -.182E+02 0.203E+02
   0.342E+03 -.141E+02 0.693E+02   -.363E+03 0.144E+02 -.491E+02   0.208E+02 -.306E+00 -.203E+02
   -.159E+03 0.304E+03 0.692E+02   0.169E+03 -.322E+03 -.490E+02   -.103E+02 0.182E+02 -.203E+02
   0.342E+03 -.138E+02 0.690E+02   -.363E+03 0.140E+02 -.488E+02   0.209E+02 -.185E+00 -.203E+02
   0.342E+03 -.134E+02 0.696E+02   -.363E+03 0.136E+02 -.494E+02   0.209E+02 -.160E+00 -.203E+02
   -.159E+03 0.303E+03 0.697E+02   0.170E+03 -.321E+03 -.495E+02   -.103E+02 0.180E+02 -.203E+02
   -.159E+03 0.303E+03 0.688E+02   0.169E+03 -.321E+03 -.486E+02   -.103E+02 0.182E+02 -.202E+02
   -.183E+03 -.289E+03 0.696E+02   0.193E+03 0.307E+03 -.493E+02   -.105E+02 -.179E+02 -.203E+02
   -.183E+03 -.289E+03 0.694E+02   0.193E+03 0.307E+03 -.492E+02   -.106E+02 -.179E+02 -.203E+02
   -.183E+03 -.290E+03 0.688E+02   0.194E+03 0.308E+03 -.486E+02   -.106E+02 -.180E+02 -.203E+02
 -----------------------------------------------------------------------------------------------
   -.333E+00 0.134E+00 0.261E+00   -.909E-12 -.512E-12 -.711E-13   0.220E+00 -.169E+00 -.266E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -3.75442     11.90009     13.38859         0.026809      0.023916      0.061879
     -1.53795      2.73163     13.39112        -0.069549      0.000558      0.020100
      5.29474      9.23321     13.39074        -0.012505     -0.014665      0.044379
      8.42875      9.20137      1.53680         0.052159     -0.026111     -0.020895
      1.59712      2.69903      1.53748        -0.031078      0.050725     -0.012391
     10.64529      0.03231      1.53677        -0.052824     -0.022287     -0.024836
     -1.59639      5.25581      8.41415         0.004471     -0.050269      0.029131
      3.13572      7.92244      8.41610         0.034891      0.034921      0.004191
     10.02557      3.94547      3.43986         0.017597     -0.018000      0.017723
      5.29327      1.27862      3.43830         0.015671     -0.059463      0.039319
      1.54006      5.22371     11.48644         0.016522     -0.018539     -0.009394
      8.43028      1.24549      6.51122        -0.005945     -0.003003     -0.054397
     -1.53878     10.68731      8.41370        -0.085019      0.003958      0.039063
      5.35101      6.70939      3.44092        -0.052016      0.006275     -0.002369
      1.59697     10.65449     11.48762        -0.033858      0.017121     -0.018451
     -3.13485      7.98733     11.48731        -0.030593     -0.010083     -0.028497
      8.48571      6.67610      6.51255         0.006071      0.048796     -0.044877
      3.75476      4.01054      6.51307        -0.046668     -0.057729     -0.053644
     -1.53464      2.73591      1.60810         0.040919     -0.019997     -0.000134
     -1.53475     10.69080     11.55777         0.016591      0.030558     -0.039593
     -1.60144      5.25770     11.55683         0.001159      0.000774      0.052407
      5.28695      1.28059      6.58123        -0.012256     -0.059107      0.034307
      5.28710      9.23589      1.60843         0.038652      0.031796      0.020460
      5.35455      6.71359      6.58332         0.029945      0.008328      0.006594
     -3.13779      7.99349      8.34420         0.033071      0.113948     -0.035524
      3.75358      4.01726      3.36912         0.004173      0.014003     -0.020273
      3.13752      7.91596     11.55890        -0.032315     -0.001048      0.003647
     10.02738      3.93811      6.58302        -0.047741     -0.030406     -0.018662
     -3.75348     11.89371      1.60713        -0.026372     -0.054807     -0.003791
      1.53465      5.21806      8.34370         0.015285      0.014990      0.004568
      1.60233     10.65294      8.34417        -0.036347     -0.029235     -0.014605
      8.42469      1.24158      3.36764        -0.012936     -0.011500      0.001197
      8.42523      9.19617     13.31899        -0.001985      0.041395      0.075485
      8.49221      6.67402      3.36958         0.025665      0.054240     -0.047222
     10.64447      0.03861     13.31963        -0.000857      0.019856      0.013880
      1.60230      2.69761     13.32038         0.026524     -0.040501     -0.000722
     11.81611      1.28403      1.84403        -0.002259      0.031677      0.001764
     -1.96263      9.23927     11.79371        -0.022420      0.009232      0.000539
     -0.13063      5.61377     11.79294         0.017054     -0.025867     -0.009404
     -2.09622      6.89636      8.10804         0.000221     -0.037430      0.001959
      1.96498      6.66947      8.10937         0.015663     -0.018441     -0.005791
      6.75831      1.63307      6.81694         0.043034     -0.016905     -0.004382
      4.79685     10.87489     13.08290        -0.009965     -0.026769      0.005360
      6.75944      9.58997      1.84465        -0.055268     -0.023669     -0.006240
     -4.92708     10.64837     13.08191         0.023881     -0.016240     -0.002382
      8.85303      2.69291      3.13264         0.033312      0.014039     -0.002185
      4.92478      5.26261      6.82032        -0.002790      0.026522     -0.002183
      4.79544      2.91952      3.13273        -0.022327     -0.000363     -0.000004
      2.09380      9.01229     11.79393         0.025462      0.021365     -0.004713
      0.13023     10.29857      8.10808         0.057195      0.029732      0.003096
      8.98545      5.03550      6.81825         0.007955      0.023545      0.006125
      0.13170      2.34166     13.08421        -0.010267      0.022730      0.000927
      2.09501      1.05779      1.84434         0.007535      0.037956     -0.000159
      7.02119      6.32018      3.13431        -0.023661      0.015745      0.001789
     11.44159      3.68743      2.48050        -0.000936     -0.014472      0.024755
     -2.33813     11.64334     12.43034         0.019207     -0.039935      0.004415
     -2.02314      4.08656     12.43131         0.025632      0.023415      0.005065
     11.25285      4.15667      7.45514         0.020631      0.027019      0.048319
      4.55321      7.66634      7.45671        -0.018651     -0.019067      0.023212
      4.86353      0.10838      7.45465         0.030920      0.055518     -0.013393
      4.36254      8.13603     12.43274        -0.021320      0.003120      0.009202
      4.86493      8.06386      2.48058         0.019776      0.009304      0.022332
      4.36397      0.18048      2.47796        -0.005629      0.015876      0.030856
     -4.36387      7.77487      7.47103         0.029797     -0.009577     -0.002897
      2.02423      3.86946     12.44822        -0.017818      0.003807     -0.027938
      2.52686      3.79842      2.49680         0.026303     -0.018019     -0.020965
      2.52761     11.75093     12.44725         0.030793     -0.001895     -0.007980
      8.91514      7.84614      2.49585        -0.032227     -0.049970      0.007393
      2.02490     11.82356      7.46972        -0.012273     -0.034745      0.015237
      2.33765      4.26542      7.47113        -0.017732      0.036664     -0.006979
     -4.55056      8.24504     12.44743         0.009823      0.000880     -0.036172
      9.22812      0.28971      2.49484        -0.011942      0.030521     -0.018605
     -0.06665      2.87443      1.98263         0.031027     -0.005505     -0.009803
     -0.06682     10.82993     11.93157         0.036789     -0.003141     -0.006583
     -2.45577      6.45911     11.93069        -0.024402      0.040935     -0.003730
      0.06704      5.08125      7.96969        -0.048908      0.000763      0.001346
      2.45461      9.45023      7.96958         0.034828     -0.049953      0.016260
      4.43481      2.48224      6.95676        -0.038702      0.069065     -0.003460
      6.95755      9.05749     12.94624        -0.048974     -0.008431     -0.007951
      4.43337     10.43785      1.98370        -0.000154      0.006452     -0.011130
      2.45697      1.49609     12.94568         0.012736     -0.022739      0.004890
      9.34529      5.47236      2.99445         0.027477     -0.039362      0.007858
      6.82270      6.85152      6.95754         0.027127     -0.009656     -0.018423
      6.95644      1.10347      2.99487        -0.022287     -0.000098      0.001052
     -2.52180      9.33455      7.96871        -0.019078     -0.050173      0.025723
      2.52304      6.57574     11.93288        -0.007363     -0.028426     -0.010897
      4.36811      5.35739      2.99391         0.012196      0.010750      0.014373
     11.25722      1.37948     12.94475         0.023120      0.031159      0.017487
     -4.36800     10.55335      1.98244         0.000196     -0.001316     -0.007561
      9.41194      2.59818      6.95758        -0.005919     -0.014009     -0.009368
     -1.75385      3.11691      0.14433        -0.009476      0.010971     -0.009738
     -1.75551     11.07311     10.09334        -0.000041     -0.005875      0.051488
     -1.82212      4.87551     10.09419        -0.005095     -0.018045     -0.038476
      3.57853      7.91609     10.09541         0.014523      0.001627      0.000066
      5.06562      0.89882      5.11812        -0.006194     -0.007323     -0.015201
      5.06726      8.85526      0.14481        -0.006191     -0.008431     -0.020717
     -3.31471     11.89248      0.14327         0.009721      0.005112     -0.028554
     10.46695      3.93777      5.11929         0.018195     -0.000031     -0.001584
      5.13386      7.09507      5.11947        -0.003470      0.004582      0.032333
     -3.57753      7.99546      9.80790        -0.013704     -0.007402     -0.001654
      1.75493      4.83647      9.80731         0.007100     -0.012535      0.001904
      3.31311      4.01740      4.83251        -0.002704      0.002066      0.022140
     10.20412      0.03806     14.78382        -0.000448     -0.000248     -0.030476
      8.64538      8.81667     14.78406         0.005883     -0.006929     -0.050454
      8.64611      0.85920      4.83075         0.005033     -0.002592      0.033418
      1.82217     11.03336      9.80822         0.014034      0.020726     -0.028427
      1.82283      3.07761     14.78425         0.005541      0.019396     -0.005140
      8.71319      7.05659      4.83244         0.005561      0.003907      0.030967
 -----------------------------------------------------------------------------------
    total drift:                               -0.113144     -0.035289     -0.005594


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -996.20372432 eV

  energy  without entropy=     -996.20372432  energy(sigma->0) =     -996.20372432
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.4871: real time      1.4906


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.20308     -0.16030      0.05262
     -0.16007     -0.03107      0.22660
      0.05262      0.22659      0.01696
  FORCES: max atom, RMS     0.123854    0.046185
  FORCE total and by dimension    0.479972    0.113948
  Stress total and by dimension    0.449494    0.226602


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time     12.6948: real time     12.7862
    FEWALD:  cpu time      0.0019: real time      0.0020
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      41313.27 KBytes
  max/ min on nodes  :       1539.83        911.41

    ORTHCH:  cpu time      0.1576: real time      0.1580
    POTLOK:  cpu time      1.5130: real time      1.5166
    EDDIAG:  cpu time      0.4847: real time      0.4860
    CHARGE:  cpu time      0.1519: real time      0.1523
     LOOP+:  cpu time    132.7670: real time    133.1661


--------------------------------------- Ionic step        2  -------------------------------------------




--------------------------------------- Iteration      2(   1)  ---------------------------------------


    POTLOK:  cpu time      0.4499: real time      0.4509
    SETDIJ:  cpu time      1.0251: real time      1.0275
    TRIAL :  cpu time      1.7323: real time      1.7366
    CORREC:  cpu time      2.2974: real time      2.3031
    CHARGE:  cpu time      0.1754: real time      0.1758
    --------------------------------------------
      LOOP:  cpu time      5.6883: real time      5.7023

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4011237E+00  (-0.2989387E+00)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7825700 magnetization       0.0000860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56049.71974400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.15962980
  PAW double counting   =     74469.19830659   -79785.80744504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17009.56921549
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -995.80260064 eV

  energy without entropy =     -995.80260064  energy(sigma->0) =     -995.80260064


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   2)  ---------------------------------------


    POTLOK:  cpu time      0.5410: real time      0.5423
    SETDIJ:  cpu time      1.3596: real time      1.3628
    TRIAL :  cpu time      1.7423: real time      1.7467
    CORREC:  cpu time      2.2866: real time      2.2922
    CHARGE:  cpu time      0.1354: real time      0.1358
    --------------------------------------------
      LOOP:  cpu time      6.0658: real time      6.0810

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2978274E+00  (-0.4717372E-01)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.8623787 magnetization       0.0000498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56057.46494362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.39649511
  PAW double counting   =     74474.14353466   -79789.56444730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17003.54693444
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.10042809 eV

  energy without entropy =     -996.10042809  energy(sigma->0) =     -996.10042809


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4583: real time      0.4594
    SETDIJ:  cpu time      1.0094: real time      1.0118
    TRIAL :  cpu time      1.7500: real time      1.7544
    CORREC:  cpu time      2.2787: real time      2.2843
    CHARGE:  cpu time      0.1451: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      5.6425: real time      5.6567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4734270E-01  (-0.2475413E-01)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7531228 magnetization       0.0000131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.56278065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24301970
  PAW double counting   =     74470.03071484   -79788.45235162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17002.34224055
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.14777079 eV

  energy without entropy =     -996.14777079  energy(sigma->0) =     -996.14777079


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4725: real time      0.4736
    SETDIJ:  cpu time      1.0048: real time      1.0072
    TRIAL :  cpu time      1.7702: real time      1.7747
    CORREC:  cpu time      2.3340: real time      2.3398
    CHARGE:  cpu time      0.1351: real time      0.1354
    --------------------------------------------
      LOOP:  cpu time      5.7178: real time      5.7320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2441817E-01  (-0.1180008E-01)
 number of electron     719.9999646 magnetization       0.0000000
 augmentation part      132.8456888 magnetization      -0.0000944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.97276466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24553233
  PAW double counting   =     74469.71377851   -79783.49664902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.59795362
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.17218895 eV

  energy without entropy =     -996.17218895  energy(sigma->0) =     -996.17218895


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4693: real time      0.4704
    SETDIJ:  cpu time      1.0022: real time      1.0046
    TRIAL :  cpu time      1.7277: real time      1.7321
    CORREC:  cpu time      2.3086: real time      2.3143
    CHARGE:  cpu time      0.1348: real time      0.1351
    --------------------------------------------
      LOOP:  cpu time      5.6435: real time      5.6577

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1202473E-01  (-0.5452657E-02)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7944450 magnetization       0.0000221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.72231068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22851096
  PAW double counting   =     74466.52177268   -79784.93281423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17002.21523992
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.18421368 eV

  energy without entropy =     -996.18421368  energy(sigma->0) =     -996.18421368


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4823: real time      0.4835
    SETDIJ:  cpu time      1.0121: real time      1.0145
    TRIAL :  cpu time      1.7659: real time      1.7703
    CORREC:  cpu time      2.3185: real time      2.3242
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      5.7170: real time      5.7312

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5319491E-02  (-0.2477447E-02)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7924504 magnetization       0.0000541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.78738027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.23203005
  PAW double counting   =     74467.12991817   -79783.11231946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.58764916
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.18953317 eV

  energy without entropy =     -996.18953317  energy(sigma->0) =     -996.18953317


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4713: real time      0.4724
    SETDIJ:  cpu time      1.0498: real time      1.0523
    TRIAL :  cpu time      1.8190: real time      1.8236
    CORREC:  cpu time      2.3779: real time      2.3838
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      5.8566: real time      5.8711

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2462627E-02  (-0.1882342E-02)
 number of electron     719.9999647 magnetization      -0.0000000
 augmentation part      132.8185540 magnetization       0.0000536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.86972401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.23690565
  PAW double counting   =     74467.66734863   -79783.46602229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.69637128
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19199580 eV

  energy without entropy =     -996.19199580  energy(sigma->0) =     -996.19199580


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4750: real time      0.4762
    SETDIJ:  cpu time      1.0099: real time      1.0123
    TRIAL :  cpu time      1.8137: real time      1.8184
    CORREC:  cpu time      2.2973: real time      2.3030
    CHARGE:  cpu time      0.1348: real time      0.1351
    --------------------------------------------
      LOOP:  cpu time      5.7316: real time      5.7462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1857208E-02  (-0.7781462E-03)
 number of electron     719.9999647 magnetization      -0.0000000
 augmentation part      132.8009107 magnetization      -0.0000096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56056.05883243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25134089
  PAW double counting   =     74467.93172744   -79784.95801798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17003.29593844
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19385301 eV

  energy without entropy =     -996.19385301  energy(sigma->0) =     -996.19385301


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4519: real time      0.4530
    SETDIJ:  cpu time      1.0076: real time      1.0100
    TRIAL :  cpu time      1.7989: real time      1.8035
    CORREC:  cpu time      2.3390: real time      2.3448
    CHARGE:  cpu time      0.1527: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      5.7510: real time      5.7656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7266359E-03  (-0.4399629E-03)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7946453 magnetization      -0.0000120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56056.18514194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26111193
  PAW double counting   =     74468.69918113   -79784.92750196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17003.97809631
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19457965 eV

  energy without entropy =     -996.19457965  energy(sigma->0) =     -996.19457965


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4701: real time      0.4712
    SETDIJ:  cpu time      1.0063: real time      1.0087
    TRIAL :  cpu time      1.7586: real time      1.7630
    CORREC:  cpu time      2.3434: real time      2.3492
    CHARGE:  cpu time      0.1409: real time      0.1413
    --------------------------------------------
      LOOP:  cpu time      5.7201: real time      5.7346

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4419139E-03  (-0.6301725E-03)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.8126697 magnetization       0.0000461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56056.07400495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25630117
  PAW double counting   =     74468.83031256   -79784.78853587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.35496197
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19502156 eV

  energy without entropy =     -996.19502156  energy(sigma->0) =     -996.19502156


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5172: real time      0.5185
    SETDIJ:  cpu time      1.0348: real time      1.0372
    TRIAL :  cpu time      1.7955: real time      1.8000
    CORREC:  cpu time      2.2846: real time      2.2902
    CHARGE:  cpu time      0.1422: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      5.7756: real time      5.7899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2386498E-03  (-0.3730514E-03)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7988954 magnetization      -0.0000146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.65046086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.23525921
  PAW double counting   =     74468.06966987   -79784.92879169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17003.85680425
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19526021 eV

  energy without entropy =     -996.19526021  energy(sigma->0) =     -996.19526021


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4546: real time      0.4557
    SETDIJ:  cpu time      1.0077: real time      1.0101
    TRIAL :  cpu time      1.9263: real time      1.9311
    CORREC:  cpu time      2.4615: real time      2.4675
    CHARGE:  cpu time      0.1354: real time      0.1358
    --------------------------------------------
      LOOP:  cpu time      5.9865: real time      6.0015

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2850015E-03  (-0.9228237E-04)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7963475 magnetization      -0.0000277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.76185232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24138965
  PAW double counting   =     74468.24769252   -79784.45961302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.39902954
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19554521 eV

  energy without entropy =     -996.19554521  energy(sigma->0) =     -996.19554521


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4713: real time      0.4725
    SETDIJ:  cpu time      1.0029: real time      1.0053
    TRIAL :  cpu time      1.7546: real time      1.7590
    CORREC:  cpu time      9.2352: real time      9.2581
    CHARGE:  cpu time      0.1350: real time      0.1353
    --------------------------------------------
      LOOP:  cpu time     12.5999: real time     12.6314

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7202220E-04  (-0.3162010E-03)
 number of electron     719.9999647 magnetization      -0.0000000
 augmentation part      132.8272371 magnetization       0.0000835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.83744659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24564350
  PAW double counting   =     74468.19067786   -79784.28137966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.44897984
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19561723 eV

  energy without entropy =     -996.19561723  energy(sigma->0) =     -996.19561723


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4775: real time      0.4786
    SETDIJ:  cpu time      1.0037: real time      1.0061
    TRIAL :  cpu time      1.7514: real time      1.7558
    CORREC:  cpu time      2.2955: real time      2.3012
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      5.6668: real time      5.6811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5756501E-03  (-0.7852112E-03)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.8021826 magnetization       0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.96169782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25282949
  PAW double counting   =     74466.96623909   -79784.47573589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17002.91254396
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19504158 eV

  energy without entropy =     -996.19504158  energy(sigma->0) =     -996.19504158


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4546: real time      0.4556
    SETDIJ:  cpu time      0.9973: real time      0.9996
    TRIAL :  cpu time      1.7841: real time      1.7886
    CORREC:  cpu time      2.3020: real time      2.3078
    CHARGE:  cpu time      0.1353: real time      0.1357
    --------------------------------------------
      LOOP:  cpu time      5.6742: real time      5.6885

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6252155E-03  (-0.5246305E-04)
 number of electron     719.9999647 magnetization      -0.0000000
 augmentation part      132.7968133 magnetization      -0.0000130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.99789055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25421113
  PAW double counting   =     74467.52891046   -79783.86421301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.05255232
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19566680 eV

  energy without entropy =     -996.19566680  energy(sigma->0) =     -996.19566680


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4616: real time      0.4627
    SETDIJ:  cpu time      1.0094: real time      1.0118
    TRIAL :  cpu time      1.9300: real time      1.9348
    CORREC:  cpu time      2.0499: real time      2.0547
    CHARGE:  cpu time      0.1337: real time      0.1341
    --------------------------------------------
      LOOP:  cpu time      5.5853: real time      5.5993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4227343E-04  ( 0.8082469E-04)
 number of electron     719.9999647 magnetization      -0.0000000
 augmentation part      132.7988270 magnetization      -0.0000175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.99137646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25359637
  PAW double counting   =     74467.71650202   -79783.81566802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.29463048
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19570907 eV

  energy without entropy =     -996.19570907  energy(sigma->0) =     -996.19570907


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4501: real time      0.4511
    SETDIJ:  cpu time      1.0014: real time      1.0038
    TRIAL :  cpu time      1.8291: real time      1.8337
    CORREC:  cpu time      1.8610: real time      1.8654
    CHARGE:  cpu time      0.1354: real time      0.1357
    --------------------------------------------
      LOOP:  cpu time      5.2782: real time      5.2909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1092742E-03  ( 0.1622796E-04)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7999936 magnetization      -0.0000174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.93781881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25030363
  PAW double counting   =     74467.77275794   -79783.98766485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.22926375
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19581835 eV

  energy without entropy =     -996.19581835  energy(sigma->0) =     -996.19581835


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4622: real time      0.4633
    SETDIJ:  cpu time      1.0052: real time      1.0076
    TRIAL :  cpu time      1.7298: real time      1.7342
    CORREC:  cpu time      2.3352: real time      2.3410
    CHARGE:  cpu time      0.1350: real time      0.1353
    --------------------------------------------
      LOOP:  cpu time      5.6685: real time      5.6825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2835318E-04  (-0.3781980E-05)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7994942 magnetization      -0.0000142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.88711099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24729068
  PAW double counting   =     74467.72896960   -79783.99275397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.22810952
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19584670 eV

  energy without entropy =     -996.19584670  energy(sigma->0) =     -996.19584670


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4560: real time      0.4571
    SETDIJ:  cpu time      1.0026: real time      1.0079
    TRIAL :  cpu time      1.9772: real time      1.9856
    CORREC:  cpu time      2.2965: real time      2.3030
    CHARGE:  cpu time      0.1349: real time      0.1353
    --------------------------------------------
      LOOP:  cpu time      5.8681: real time      5.8901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3902969E-06  (-0.2013895E-05)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7991842 magnetization      -0.0000127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.88034762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24692539
  PAW double counting   =     74467.71133971   -79783.95082627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.25880581
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19584709 eV

  energy without entropy =     -996.19584709  energy(sigma->0) =     -996.19584709


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4544: real time      0.4555
    SETDIJ:  cpu time      1.3167: real time      1.3203
    TRIAL :  cpu time      1.7663: real time      1.7712
    CORREC:  cpu time      2.3630: real time      2.3696
    CHARGE:  cpu time      0.1352: real time      0.1356
    --------------------------------------------
      LOOP:  cpu time      6.0366: real time      6.0534

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9854994E-06  (-0.1381777E-05)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7990439 magnetization      -0.0000117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.88973043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24751519
  PAW double counting   =     74467.70474446   -79783.93152631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.26271652
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19584610 eV

  energy without entropy =     -996.19584610  energy(sigma->0) =     -996.19584610


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4544: real time      0.4555
    SETDIJ:  cpu time      1.0070: real time      1.0096
    TRIAL :  cpu time      1.7793: real time      1.7844
    CORREC:  cpu time      2.6525: real time      2.6599
    CHARGE:  cpu time      0.1688: real time      0.1692
    --------------------------------------------
      LOOP:  cpu time      6.0632: real time      6.0799

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3268506E-06  (-0.1299230E-05)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7989904 magnetization      -0.0000111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.89641682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24794393
  PAW double counting   =     74467.69370693   -79783.91493620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.26201111
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19584578 eV

  energy without entropy =     -996.19584578  energy(sigma->0) =     -996.19584578


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4703: real time      0.4714
    SETDIJ:  cpu time      1.0122: real time      1.0148
    TRIAL :  cpu time      1.7925: real time      1.7976
    CORREC:  cpu time      2.3035: real time      2.3101
    CHARGE:  cpu time      0.1796: real time      0.1800
    --------------------------------------------
      LOOP:  cpu time      5.7590: real time      5.7753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3162277E-06  (-0.1314469E-05)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7989839 magnetization      -0.0000103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.90158039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24828221
  PAW double counting   =     74467.67918678   -79783.89844674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.25915546
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19584609 eV

  energy without entropy =     -996.19584609  energy(sigma->0) =     -996.19584609


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4839: real time      0.4850
    SETDIJ:  cpu time      1.0084: real time      1.0110
    TRIAL :  cpu time      1.7372: real time      1.7423
    CORREC:  cpu time      2.2914: real time      2.2976
    CHARGE:  cpu time      0.1384: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      5.6612: real time      5.6768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8262577E-06  (-0.1310287E-05)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7989844 magnetization      -0.0000097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.90540662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24853768
  PAW double counting   =     74467.66259406   -79783.88173799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.25570155
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19584692 eV

  energy without entropy =     -996.19584692  energy(sigma->0) =     -996.19584692


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4544: real time      0.4558
    SETDIJ:  cpu time      1.0037: real time      1.0064
    TRIAL :  cpu time      1.8038: real time      1.8090
    CORREC:  cpu time      2.2898: real time      2.2960
    CHARGE:  cpu time      0.1350: real time      0.1353
    --------------------------------------------
      LOOP:  cpu time      5.6879: real time      5.7038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1145294E-05  (-0.1365162E-05)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7989785 magnetization      -0.0000093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.90824985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24872731
  PAW double counting   =     74467.64631827   -79783.86558220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.25292909
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19584807 eV

  energy without entropy =     -996.19584807  energy(sigma->0) =     -996.19584807


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4612
    SETDIJ:  cpu time      1.0045: real time      1.0072
    TRIAL :  cpu time      1.7479: real time      1.7526
    CORREC:  cpu time      2.3377: real time      2.3443
    CHARGE:  cpu time      0.1367: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      5.6858: real time      5.7035

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1484063E-05  (-0.1455521E-05)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7989699 magnetization      -0.0000088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.91059216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24887980
  PAW double counting   =     74467.63067688   -79783.84988684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.25079473
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19584955 eV

  energy without entropy =     -996.19584955  energy(sigma->0) =     -996.19584955


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4850: real time      0.4862
    SETDIJ:  cpu time      1.0003: real time      1.0029
    TRIAL :  cpu time      1.7590: real time      1.7640
    CORREC:  cpu time      2.3260: real time      2.3323
    CHARGE:  cpu time      0.1348: real time      0.1354
    --------------------------------------------
      LOOP:  cpu time      5.7059: real time      5.7221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1819280E-05  (-0.1428637E-05)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7989566 magnetization      -0.0000085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.91247302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24899836
  PAW double counting   =     74467.61559629   -79783.83479719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.24904331
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19585137 eV

  energy without entropy =     -996.19585137  energy(sigma->0) =     -996.19585137


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4609: real time      0.4619
    SETDIJ:  cpu time      1.1019: real time      1.1048
    TRIAL :  cpu time      1.7969: real time      1.8020
    CORREC:  cpu time      2.3048: real time      2.3111
    CHARGE:  cpu time      0.1397: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      5.8051: real time      5.8210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1888475E-05  (-0.1422713E-05)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7989435 magnetization      -0.0000082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.91373720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24907508
  PAW double counting   =     74467.60225394   -79783.82135163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.24796095
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19585326 eV

  energy without entropy =     -996.19585326  energy(sigma->0) =     -996.19585326


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4566: real time      0.4580
    SETDIJ:  cpu time      0.9972: real time      0.9998
    TRIAL :  cpu time      1.7371: real time      1.7421
    CORREC:  cpu time      2.3373: real time      2.3436
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      5.6676: real time      5.6837

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1970548E-05  (-0.1213901E-05)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7989277 magnetization      -0.0000082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.91451715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24912141
  PAW double counting   =     74467.58976631   -79783.80885772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.24723557
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19585523 eV

  energy without entropy =     -996.19585523  energy(sigma->0) =     -996.19585523


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4862: real time      0.4876
    SETDIJ:  cpu time      0.9971: real time      0.9997
    TRIAL :  cpu time      1.7346: real time      1.7391
    CORREC:  cpu time      2.4299: real time      2.4378
    CHARGE:  cpu time      0.1408: real time      0.1411
    --------------------------------------------
      LOOP:  cpu time      5.7893: real time      5.8067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1663604E-05  (-0.1225433E-05)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7989186 magnetization      -0.0000082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.91489446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24914409
  PAW double counting   =     74467.57946538   -79783.79837733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.24706207
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19585689 eV

  energy without entropy =     -996.19585689  energy(sigma->0) =     -996.19585689


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4565: real time      0.4576
    SETDIJ:  cpu time      1.0046: real time      1.0072
    TRIAL :  cpu time      1.8674: real time      1.8727
    CORREC:  cpu time      2.4237: real time      2.4305
    CHARGE:  cpu time      0.1428: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      5.8961: real time      5.9124

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1764580E-05  (-0.9170622E-06)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7989007 magnetization      -0.0000081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.91503877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24915432
  PAW double counting   =     74467.56883617   -79783.78789404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.24678384
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19585866 eV

  energy without entropy =     -996.19585866  energy(sigma->0) =     -996.19585866


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4718: real time      0.4729
    SETDIJ:  cpu time      1.0039: real time      1.0065
    TRIAL :  cpu time      1.8161: real time      1.8214
    CORREC:  cpu time      2.3801: real time      2.3866
    CHARGE:  cpu time      0.1518: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      5.8258: real time      5.8421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1248496E-05  (-0.1338265E-05)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7989042 magnetization      -0.0000078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.91512785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24916135
  PAW double counting   =     74467.56089584   -79783.77956281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.24709393
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19585990 eV

  energy without entropy =     -996.19585990  energy(sigma->0) =     -996.19585990


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  32)  ---------------------------------------


    POTLOK:  cpu time      0.5391: real time      0.5403
    SETDIJ:  cpu time      1.1802: real time      1.1832
    TRIAL :  cpu time      1.8325: real time      1.8380
    CORREC:  cpu time      2.3374: real time      2.3438
    CHARGE:  cpu time      0.1350: real time      0.1357
    --------------------------------------------
      LOOP:  cpu time      6.0253: real time      6.0425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2088404E-05  (-0.5224356E-06)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7988798 magnetization      -0.0000076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.91490711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24915246
  PAW double counting   =     74467.54844666   -79783.76784349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.24657801
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19586199 eV

  energy without entropy =     -996.19586199  energy(sigma->0) =     -996.19586199


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4681: real time      0.4692
    SETDIJ:  cpu time      1.0073: real time      1.0099
    TRIAL :  cpu time      1.7285: real time      1.7334
    CORREC:  cpu time      2.2797: real time      2.2859
    CHARGE:  cpu time      0.1425: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      5.6267: real time      5.6424

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5465990E-06  (-0.7008553E-06)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7988799 magnetization      -0.0000080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.91511819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24916610
  PAW double counting   =     74467.54406858   -79783.76261131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.24723522
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19586254 eV

  energy without entropy =     -996.19586254  energy(sigma->0) =     -996.19586254


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4696: real time      0.4710
    SETDIJ:  cpu time      1.0038: real time      1.0064
    TRIAL :  cpu time      1.8523: real time      1.8576
    CORREC:  cpu time      9.2127: real time      9.2380
    CHARGE:  cpu time      0.1356: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time     12.6750: real time     12.7101

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8094794E-06  (-0.1372396E-05)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7989270 magnetization      -0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.91484530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24915199
  PAW double counting   =     74467.53860835   -79783.75735497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.24729093
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19586335 eV

  energy without entropy =     -996.19586335  energy(sigma->0) =     -996.19586335


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4808: real time      0.4820
    SETDIJ:  cpu time      1.0023: real time      1.0049
    TRIAL :  cpu time      1.8208: real time      1.8261
    CORREC:  cpu time      2.3427: real time      2.3494
    CHARGE:  cpu time      0.1701: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time      5.8177: real time      5.8341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7599272E-05  (-0.9442545E-06)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7988392 magnetization      -0.0000051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.91357062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24910033
  PAW double counting   =     74467.47565110   -79783.69908725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.24383201
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19587095 eV

  energy without entropy =     -996.19587095  energy(sigma->0) =     -996.19587095


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4913: real time      0.4925
    SETDIJ:  cpu time      1.0100: real time      1.0126
    TRIAL :  cpu time      1.8391: real time      1.8443
    CORREC:  cpu time      2.3758: real time      2.3826
    CHARGE:  cpu time      0.1546: real time      0.1550
    --------------------------------------------
      LOOP:  cpu time      5.8720: real time      5.8886

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1468579E-06  (-0.1054732E-06)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7988158 magnetization      -0.0000056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.91421049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24913610
  PAW double counting   =     74467.47762192   -79783.69717139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.24711473
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19587110 eV

  energy without entropy =     -996.19587110  energy(sigma->0) =     -996.19587110


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4650: real time      0.4661
    SETDIJ:  cpu time      0.9993: real time      1.0019
    TRIAL :  cpu time      1.7876: real time      1.7927
    CORREC:  cpu time      9.4029: real time      9.4292
    CHARGE:  cpu time      0.1347: real time      0.1351
    --------------------------------------------
      LOOP:  cpu time     12.7903: real time     12.8262

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1070293E-06  (-0.2346775E-05)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7987843 magnetization      -0.0000065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.91436346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24914520
  PAW double counting   =     74467.47735870   -79783.69588806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.24799087
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19587099 eV

  energy without entropy =     -996.19587099  energy(sigma->0) =     -996.19587099


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4579
    SETDIJ:  cpu time      1.0131: real time      1.0155
    TRIAL :  cpu time      1.7921: real time      1.7966
    CORREC:  cpu time      2.3846: real time      2.3905
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      5.7983: real time      5.8127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2326051E-05  (-0.3354327E-06)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7987971 magnetization      -0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.91410325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24914695
  PAW double counting   =     74467.45221971   -79783.66991476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.24908946
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19587331 eV

  energy without entropy =     -996.19587331  energy(sigma->0) =     -996.19587331


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4586: real time      0.4597
    SETDIJ:  cpu time      0.9997: real time      1.0021
    TRIAL :  cpu time      1.7570: real time      1.7613
    CORREC:  cpu time      2.3781: real time      2.3840
    CHARGE:  cpu time      0.1684: real time      0.1688
    --------------------------------------------
      LOOP:  cpu time      5.7629: real time      5.7771

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4305621E-06  (-0.1862579E-05)
 number of electron     719.9999647 magnetization      -0.0000000
 augmentation part      132.7988160 magnetization       0.0000147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.91414726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24914267
  PAW double counting   =     74467.44986999   -79783.66840209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.24820455
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19587374 eV

  energy without entropy =     -996.19587374  energy(sigma->0) =     -996.19587374


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  40)  ---------------------------------------


    POTLOK:  cpu time      0.5603: real time      0.5616
    SETDIJ:  cpu time      1.1214: real time      1.1241
    TRIAL :  cpu time      1.7862: real time      1.7907
    CORREC:  cpu time      2.3159: real time      2.3217
    CHARGE:  cpu time      0.1351: real time      0.1354
    --------------------------------------------
      LOOP:  cpu time      5.9199: real time      5.9347

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2248373E-05  (-0.6534828E-05)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7987034 magnetization       0.0000182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.91405950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24906798
  PAW double counting   =     74467.42192986   -79783.64384790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.24483394
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19587599 eV

  energy without entropy =     -996.19587599  energy(sigma->0) =     -996.19587599


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4630: real time      0.4641
    SETDIJ:  cpu time      1.0059: real time      1.0083
    TRIAL :  cpu time      1.7430: real time      1.7474
    CORREC:  cpu time      2.2950: real time      2.3006
    CHARGE:  cpu time      0.1432: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      5.6510: real time      5.6652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5945447E-05  (-0.2174691E-05)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7986395 magnetization       0.0000044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.91295739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24892544
  PAW double counting   =     74467.35795714   -79783.57823215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.24744248
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19588194 eV

  energy without entropy =     -996.19588194  energy(sigma->0) =     -996.19588194


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  42)  ---------------------------------------


    POTLOK:  cpu time      0.5065: real time      0.5077
    SETDIJ:  cpu time      1.0057: real time      1.0081
    TRIAL :  cpu time      1.7768: real time      1.7812
    CORREC:  cpu time      2.3194: real time      2.3251
    CHARGE:  cpu time      0.1357: real time      0.1360
    --------------------------------------------
      LOOP:  cpu time      5.7448: real time      5.7593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1311550E-05  (-0.1763614E-06)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7986517 magnetization       0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.91199985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24891752
  PAW double counting   =     74467.32091725   -79783.53800971
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.25157595
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19588325 eV

  energy without entropy =     -996.19588325  energy(sigma->0) =     -996.19588325


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4634: real time      0.4645
    SETDIJ:  cpu time      1.0023: real time      1.0047
    TRIAL :  cpu time      1.7408: real time      1.7452
    CORREC:  cpu time      2.3465: real time      2.3523
    EDDIAG:  cpu time      0.4739: real time      0.4751
    CHARGE:  cpu time      0.1338: real time      0.1341
    --------------------------------------------
      LOOP:  cpu time      6.1618: real time      6.1771

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2271554E-07  (-0.3241261E-07)
 number of electron     719.9999647 magnetization       0.0000000
 augmentation part      132.7986534 magnetization       0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11499759
  Ewald energy   TEWEN  =     -1480.86427607
  -Hartree energ DENC   =    -56055.91205402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24896508
  PAW double counting   =     74467.30740432   -79783.52444958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.25161657
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19588327 eV

  energy without entropy =     -996.19588327  energy(sigma->0) =     -996.19588327


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.0262


 average (electrostatic) potential at core
  the test charge radii are     0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1-105.8601       2-105.8413       3-105.8199       4-105.9187       5-105.8481
       6-105.8676       7-105.7778       8-105.8174       9-105.8277      10-105.8506
      11-105.8219      12-105.8432      13-105.9247      14-105.8384      15-105.8410
      16-105.8097      17-105.8261      18-105.8206      19 -85.0073      20 -85.0077
      21 -84.9880      22 -85.0300      23 -85.0109      24 -84.9785      25 -84.9892
      26 -85.0016      27 -84.9839      28 -84.9876      29 -85.0329      30 -84.9739
      31 -84.9914      32 -85.0208      33 -85.0059      34 -85.0153      35 -85.0028
      36 -85.0018      37-125.3112      38-125.2771      39-125.2832      40-125.2413
      41-125.2765      42-125.3037      43-125.2822      44-125.3413      45-125.3115
      46-125.2986      47-125.2665      48-125.2916      49-125.2906      50-125.3271
      51-125.2779      52-125.2837      53-125.3021      54-125.2887      55-125.2278
      56-125.2447      57-125.2478      58-125.1895      59-125.2133      60-125.3151
      61-125.2153      62-125.2396      63-125.2511      64-125.2199      65-125.2264
      66-125.2449      67-125.2365      68-125.3087      69-125.2274      70-125.2198
      71-125.2061      72-125.2648      73-125.2652      74-125.2519      75-125.2282
      76-125.2007      77-125.2275      78-125.2422      79-125.2275      80-125.2628
      81-125.2658      82-125.2375      83-125.2343      84-125.2678      85-125.3186
      86-125.2331      87-125.2556      88-125.2535      89-125.3134      90-125.2530
      91-125.2892      92-125.3377      93-125.2405      94-125.2634      95-125.3061
      96-125.2791      97-125.3154      98-125.2807      99-125.2762     100-125.2575
     101-125.2654     102-125.2784     103-125.3088     104-125.3444     105-125.3014
     106-125.2748     107-125.2901     108-125.2829
 
 
 
 E-fermi :  -2.7260     XC(G=0):  -6.1727     alpha+bet : -5.8254

 Fermi energy:        -2.7259888409

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -106.7492      1.00000
      2    -106.7435      1.00000
      3    -106.6924      1.00000
      4    -106.6847      1.00000
      5    -106.6751      1.00000
      6    -106.6728      1.00000
      7    -106.6680      1.00000
      8    -106.6658      1.00000
      9    -106.6658      1.00000
     10    -106.6630      1.00000
     11    -106.6524      1.00000
     12    -106.6509      1.00000
     13    -106.6466      1.00000
     14    -106.6453      1.00000
     15    -106.6445      1.00000
     16    -106.6420      1.00000
     17    -106.6345      1.00000
     18    -106.6023      1.00000
     19     -66.4912      1.00000
     20     -66.4854      1.00000
     21     -66.4780      1.00000
     22     -66.4724      1.00000
     23     -66.4659      1.00000
     24     -66.4600      1.00000
     25     -66.4344      1.00000
     26     -66.4267      1.00000
     27     -66.4213      1.00000
     28     -66.4171      1.00000
     29     -66.4148      1.00000
     30     -66.4135      1.00000
     31     -66.4099      1.00000
     32     -66.4087      1.00000
     33     -66.4079      1.00000
     34     -66.4076      1.00000
     35     -66.4050      1.00000
     36     -66.4041      1.00000
     37     -66.4017      1.00000
     38     -66.4008      1.00000
     39     -66.3967      1.00000
     40     -66.3948      1.00000
     41     -66.3945      1.00000
     42     -66.3942      1.00000
     43     -66.3929      1.00000
     44     -66.3919      1.00000
     45     -66.3913      1.00000
     46     -66.3889      1.00000
     47     -66.3886      1.00000
     48     -66.3874      1.00000
     49     -66.3863      1.00000
     50     -66.3844      1.00000
     51     -66.3841      1.00000
     52     -66.3822      1.00000
     53     -66.3820      1.00000
     54     -66.3814      1.00000
     55     -66.3797      1.00000
     56     -66.3792      1.00000
     57     -66.3766      1.00000
     58     -66.3754      1.00000
     59     -66.3742      1.00000
     60     -66.3734      1.00000
     61     -66.3709      1.00000
     62     -66.3685      1.00000
     63     -66.3671      1.00000
     64     -66.3633      1.00000
     65     -66.3629      1.00000
     66     -66.3615      1.00000
     67     -66.3606      1.00000
     68     -66.3581      1.00000
     69     -66.3506      1.00000
     70     -66.3444      1.00000
     71     -66.3313      1.00000
     72     -66.3183      1.00000
     73     -24.4356      1.00000
     74     -24.3455      1.00000
     75     -24.3396      1.00000
     76     -24.3162      1.00000
     77     -24.3142      1.00000
     78     -24.3027      1.00000
     79     -24.2980      1.00000
     80     -24.2464      1.00000
     81     -24.2441      1.00000
     82     -24.2206      1.00000
     83     -24.2184      1.00000
     84     -24.2064      1.00000
     85     -24.2024      1.00000
     86     -24.1922      1.00000
     87     -24.1902      1.00000
     88     -24.1845      1.00000
     89     -24.1815      1.00000
     90     -24.1622      1.00000
     91     -22.1558      1.00000
     92     -22.1450      1.00000
     93     -22.1238      1.00000
     94     -22.1184      1.00000
     95     -22.1171      1.00000
     96     -22.1080      1.00000
     97     -22.0992      1.00000
     98     -22.0897      1.00000
     99     -22.0834      1.00000
    100     -22.0573      1.00000
    101     -22.0502      1.00000
    102     -21.9843      1.00000
    103     -21.9728      1.00000
    104     -21.9654      1.00000
    105     -21.9551      1.00000
    106     -21.9005      1.00000
    107     -21.8930      1.00000
    108     -21.7995      1.00000
    109     -21.7938      1.00000
    110     -21.7910      1.00000
    111     -21.7812      1.00000
    112     -21.7737      1.00000
    113     -21.7661      1.00000
    114     -21.7623      1.00000
    115     -21.7569      1.00000
    116     -21.7524      1.00000
    117     -21.7497      1.00000
    118     -21.7475      1.00000
    119     -21.7436      1.00000
    120     -21.7434      1.00000
    121     -21.7413      1.00000
    122     -21.7365      1.00000
    123     -21.7337      1.00000
    124     -21.7325      1.00000
    125     -21.7295      1.00000
    126     -21.7279      1.00000
    127     -21.7265      1.00000
    128     -21.7231      1.00000
    129     -21.7191      1.00000
    130     -21.7177      1.00000
    131     -21.7155      1.00000
    132     -21.7136      1.00000
    133     -21.7122      1.00000
    134     -21.7107      1.00000
    135     -21.7090      1.00000
    136     -21.7076      1.00000
    137     -21.7050      1.00000
    138     -21.7036      1.00000
    139     -21.7021      1.00000
    140     -21.6973      1.00000
    141     -21.6934      1.00000
    142     -21.6873      1.00000
    143     -21.6798      1.00000
    144     -21.6677      1.00000
    145     -12.6323      1.00000
    146     -12.1603      1.00000
    147     -12.1535      1.00000
    148     -11.9387      1.00000
    149     -11.9340      1.00000
    150     -11.9235      1.00000
    151     -11.9140      1.00000
    152     -11.6580      1.00000
    153     -11.6538      1.00000
    154     -11.4007      1.00000
    155     -11.3970      1.00000
    156     -11.3851      1.00000
    157     -11.3802      1.00000
    158     -11.3759      1.00000
    159     -11.3711      1.00000
    160     -11.3358      1.00000
    161     -11.3345      1.00000
    162     -11.3298      1.00000
    163     -10.2338      1.00000
    164     -10.0401      1.00000
    165     -10.0310      1.00000
    166     -10.0290      1.00000
    167     -10.0128      1.00000
    168      -9.9947      1.00000
    169      -9.9917      1.00000
    170      -9.7912      1.00000
    171      -9.7789      1.00000
    172      -9.6017      1.00000
    173      -9.5964      1.00000
    174      -9.1740      1.00000
    175      -9.1695      1.00000
    176      -9.1673      1.00000
    177      -9.1650      1.00000
    178      -9.0888      1.00000
    179      -9.0829      1.00000
    180      -8.9648      1.00000
    181      -8.9612      1.00000
    182      -8.9553      1.00000
    183      -8.9403      1.00000
    184      -8.9239      1.00000
    185      -8.8733      1.00000
    186      -8.8605      1.00000
    187      -8.8303      1.00000
    188      -8.8220      1.00000
    189      -8.7887      1.00000
    190      -8.7794      1.00000
    191      -8.7756      1.00000
    192      -8.7714      1.00000
    193      -8.7686      1.00000
    194      -8.7672      1.00000
    195      -8.6415      1.00000
    196      -8.5941      1.00000
    197      -8.5914      1.00000
    198      -8.5840      1.00000
    199      -8.5812      1.00000
    200      -8.5781      1.00000
    201      -8.5708      1.00000
    202      -8.5336      1.00000
    203      -8.5247      1.00000
    204      -8.5134      1.00000
    205      -8.4862      1.00000
    206      -8.4835      1.00000
    207      -8.4804      1.00000
    208      -8.4729      1.00000
    209      -8.4214      1.00000
    210      -8.2776      1.00000
    211      -8.2688      1.00000
    212      -8.2601      1.00000
    213      -8.2496      1.00000
    214      -8.1256      1.00000
    215      -8.1116      1.00000
    216      -8.0478      1.00000
    217      -6.4710      1.00000
    218      -6.4605      1.00000
    219      -6.4492      1.00000
    220      -6.4257      1.00000
    221      -6.4198      1.00000
    222      -6.3955      1.00000
    223      -6.3910      1.00000
    224      -6.3859      1.00000
    225      -6.3824      1.00000
    226      -6.3527      1.00000
    227      -6.3508      1.00000
    228      -6.3262      1.00000
    229      -6.3196      1.00000
    230      -6.2742      1.00000
    231      -6.2538      1.00000
    232      -6.2486      1.00000
    233      -6.2377      1.00000
    234      -6.2320      1.00000
    235      -6.1825      1.00000
    236      -6.1234      1.00000
    237      -6.1201      1.00000
    238      -6.1158      1.00000
    239      -6.1097      1.00000
    240      -6.0223      1.00000
    241      -6.0145      1.00000
    242      -6.0078      1.00000
    243      -5.9964      1.00000
    244      -5.6585      1.00000
    245      -5.6468      1.00000
    246      -5.6228      1.00000
    247      -5.5993      1.00000
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    249      -5.5355      1.00000
    250      -5.4904      1.00000
    251      -5.4731      1.00000
    252      -5.4620      1.00000
    253      -5.4605      1.00000
    254      -5.4338      1.00000
    255      -5.4305      1.00000
    256      -5.4216      1.00000
    257      -5.4178      1.00000
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    259      -5.3727      1.00000
    260      -5.2363      1.00000
    261      -5.2266      1.00000
    262      -5.2140      1.00000
    263      -5.1960      1.00000
    264      -5.1928      1.00000
    265      -5.1888      1.00000
    266      -5.1815      1.00000
    267      -5.1548      1.00000
    268      -5.1510      1.00000
    269      -5.1323      1.00000
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    271      -5.1157      1.00000
    272      -5.1077      1.00000
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    275      -5.0874      1.00000
    276      -5.0830      1.00000
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    280      -5.0710      1.00000
    281      -5.0661      1.00000
    282      -5.0579      1.00000
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    284      -5.0465      1.00000
    285      -5.0452      1.00000
    286      -5.0398      1.00000
    287      -5.0320      1.00000
    288      -5.0103      1.00000
    289      -4.9971      1.00000
    290      -4.9956      1.00000
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    292      -4.9917      1.00000
    293      -4.9869      1.00000
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    296      -4.9382      1.00000
    297      -4.9344      1.00000
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    300      -4.8689      1.00000
    301      -4.8655      1.00000
    302      -4.8405      1.00000
    303      -4.8319      1.00000
    304      -4.8273      1.00000
    305      -4.8191      1.00000
    306      -4.7417      1.00000
    307      -4.0289      1.00000
    308      -4.0279      1.00000
    309      -4.0216      1.00000
    310      -4.0179      1.00000
    311      -4.0064      1.00000
    312      -4.0021      1.00000
    313      -3.9880      1.00000
    314      -3.9791      1.00000
    315      -3.9746      1.00000
    316      -3.9549      1.00000
    317      -3.9508      1.00000
    318      -3.9256      1.00000
    319      -3.9228      1.00000
    320      -3.9219      1.00000
    321      -3.9181      1.00000
    322      -3.9169      1.00000
    323      -3.9119      1.00000
    324      -3.8955      1.00000
    325      -3.8684      1.00000
    326      -3.8597      1.00000
    327      -3.8579      1.00000
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    331      -3.8204      1.00000
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    335      -3.4846      1.00000
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    339      -3.4603      1.00000
    340      -3.4541      1.00000
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    343      -3.3595      1.00000
    344      -3.3478      1.00000
    345      -3.3012      1.00000
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    347      -3.2829      1.00000
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    357      -3.1462      1.00000
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    360      -3.1258      1.00000
    361       3.3041      0.00000
    362       4.0589      0.00000
    363       4.0687      0.00000
    364       4.6976      0.00000
    365       4.7001      0.00000
    366       4.7092      0.00000
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    368       4.9265      0.00000
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    370       5.1555      0.00000
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    375       5.5398      0.00000
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    388       6.6928      0.00000
    389       6.7014      0.00000
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    391       6.7227      0.00000
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    393       6.7658      0.00000
    394       6.7677      0.00000
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    400       6.8933      0.00000
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    422       7.4372      0.00000
    423       7.4994      0.00000
    424       7.5007      0.00000
    425       7.5036      0.00000
    426       7.5097      0.00000
    427       7.5104      0.00000
    428       7.5139      0.00000
    429       7.6025      0.00000
    430       7.6053      0.00000
    431       7.6590      0.00000
    432       7.7284      0.00000
    433       7.7298      0.00000
    434       7.7327      0.00000
    435       7.7368      0.00000
    436       7.8283      0.00000
    437       7.8344      0.00000
    438       7.8468      0.00000
    439       7.8535      0.00000
    440       7.8890      0.00000
    441       7.8944      0.00000
    442       7.9002      0.00000
    443       7.9041      0.00000
    444       8.0190      0.00000
    445       8.0208      0.00000
    446       8.0799      0.00000
    447       8.1455      0.00000
    448       8.1501      0.00000
    449       8.1516      0.00000
    450       8.1536      0.00000
    451       8.1789      0.00000
    452       8.2845      0.00000
    453       8.2876      0.00000
    454       8.2886      0.00000
    455       8.2906      0.00000
    456       8.3395      0.00000
    457       8.3410      0.00000
    458       8.3604      0.00000
    459       8.3674      0.00000
    460       8.4083      0.00000
    461       8.4928      0.00000
    462       8.4956      0.00000
    463       8.6444      0.00000
    464       8.6516      0.00000
    465       8.6559      0.00000
    466       8.6567      0.00000
    467       8.6586      0.00000
    468       8.6657      0.00000
    469       8.7610      0.00000
    470       8.7664      0.00000
    471       8.7675      0.00000
    472       8.7747      0.00000
    473       8.7803      0.00000
    474       8.7825      0.00000
    475       8.9069      0.00000
    476       8.9143      0.00000
    477       8.9262      0.00000
    478       8.9354      0.00000
    479       8.9371      0.00000
    480       8.9421      0.00000
    481       8.9909      0.00000
    482       9.0239      0.00000
    483       9.0466      0.00000
    484       9.0497      0.00000
    485       9.0514      0.00000
    486       9.0579      0.00000
    487       9.1025      0.00000
    488       9.1279      0.00000
    489       9.1793      0.00000
    490       9.2295      0.00000
 Fermi energy:        -2.7259888409

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -106.7492      1.00000
      2    -106.7435      1.00000
      3    -106.6924      1.00000
      4    -106.6847      1.00000
      5    -106.6751      1.00000
      6    -106.6728      1.00000
      7    -106.6680      1.00000
      8    -106.6658      1.00000
      9    -106.6658      1.00000
     10    -106.6630      1.00000
     11    -106.6524      1.00000
     12    -106.6509      1.00000
     13    -106.6466      1.00000
     14    -106.6453      1.00000
     15    -106.6445      1.00000
     16    -106.6420      1.00000
     17    -106.6345      1.00000
     18    -106.6023      1.00000
     19     -66.4912      1.00000
     20     -66.4854      1.00000
     21     -66.4780      1.00000
     22     -66.4724      1.00000
     23     -66.4659      1.00000
     24     -66.4600      1.00000
     25     -66.4344      1.00000
     26     -66.4267      1.00000
     27     -66.4213      1.00000
     28     -66.4171      1.00000
     29     -66.4148      1.00000
     30     -66.4135      1.00000
     31     -66.4099      1.00000
     32     -66.4087      1.00000
     33     -66.4079      1.00000
     34     -66.4076      1.00000
     35     -66.4050      1.00000
     36     -66.4041      1.00000
     37     -66.4017      1.00000
     38     -66.4008      1.00000
     39     -66.3967      1.00000
     40     -66.3948      1.00000
     41     -66.3945      1.00000
     42     -66.3942      1.00000
     43     -66.3929      1.00000
     44     -66.3919      1.00000
     45     -66.3913      1.00000
     46     -66.3889      1.00000
     47     -66.3886      1.00000
     48     -66.3874      1.00000
     49     -66.3863      1.00000
     50     -66.3844      1.00000
     51     -66.3841      1.00000
     52     -66.3822      1.00000
     53     -66.3820      1.00000
     54     -66.3814      1.00000
     55     -66.3797      1.00000
     56     -66.3792      1.00000
     57     -66.3766      1.00000
     58     -66.3754      1.00000
     59     -66.3742      1.00000
     60     -66.3734      1.00000
     61     -66.3709      1.00000
     62     -66.3685      1.00000
     63     -66.3671      1.00000
     64     -66.3633      1.00000
     65     -66.3629      1.00000
     66     -66.3615      1.00000
     67     -66.3606      1.00000
     68     -66.3581      1.00000
     69     -66.3506      1.00000
     70     -66.3444      1.00000
     71     -66.3313      1.00000
     72     -66.3183      1.00000
     73     -24.4356      1.00000
     74     -24.3455      1.00000
     75     -24.3396      1.00000
     76     -24.3162      1.00000
     77     -24.3142      1.00000
     78     -24.3027      1.00000
     79     -24.2980      1.00000
     80     -24.2464      1.00000
     81     -24.2441      1.00000
     82     -24.2206      1.00000
     83     -24.2184      1.00000
     84     -24.2064      1.00000
     85     -24.2024      1.00000
     86     -24.1922      1.00000
     87     -24.1902      1.00000
     88     -24.1845      1.00000
     89     -24.1815      1.00000
     90     -24.1622      1.00000
     91     -22.1558      1.00000
     92     -22.1450      1.00000
     93     -22.1238      1.00000
     94     -22.1184      1.00000
     95     -22.1171      1.00000
     96     -22.1080      1.00000
     97     -22.0992      1.00000
     98     -22.0897      1.00000
     99     -22.0834      1.00000
    100     -22.0573      1.00000
    101     -22.0502      1.00000
    102     -21.9843      1.00000
    103     -21.9728      1.00000
    104     -21.9654      1.00000
    105     -21.9551      1.00000
    106     -21.9005      1.00000
    107     -21.8930      1.00000
    108     -21.7995      1.00000
    109     -21.7938      1.00000
    110     -21.7910      1.00000
    111     -21.7812      1.00000
    112     -21.7737      1.00000
    113     -21.7661      1.00000
    114     -21.7623      1.00000
    115     -21.7569      1.00000
    116     -21.7524      1.00000
    117     -21.7497      1.00000
    118     -21.7475      1.00000
    119     -21.7436      1.00000
    120     -21.7434      1.00000
    121     -21.7413      1.00000
    122     -21.7365      1.00000
    123     -21.7337      1.00000
    124     -21.7325      1.00000
    125     -21.7295      1.00000
    126     -21.7279      1.00000
    127     -21.7265      1.00000
    128     -21.7231      1.00000
    129     -21.7191      1.00000
    130     -21.7177      1.00000
    131     -21.7155      1.00000
    132     -21.7136      1.00000
    133     -21.7122      1.00000
    134     -21.7107      1.00000
    135     -21.7090      1.00000
    136     -21.7076      1.00000
    137     -21.7050      1.00000
    138     -21.7036      1.00000
    139     -21.7021      1.00000
    140     -21.6973      1.00000
    141     -21.6934      1.00000
    142     -21.6873      1.00000
    143     -21.6798      1.00000
    144     -21.6677      1.00000
    145     -12.6323      1.00000
    146     -12.1603      1.00000
    147     -12.1535      1.00000
    148     -11.9387      1.00000
    149     -11.9340      1.00000
    150     -11.9235      1.00000
    151     -11.9140      1.00000
    152     -11.6580      1.00000
    153     -11.6538      1.00000
    154     -11.4007      1.00000
    155     -11.3970      1.00000
    156     -11.3851      1.00000
    157     -11.3802      1.00000
    158     -11.3759      1.00000
    159     -11.3711      1.00000
    160     -11.3358      1.00000
    161     -11.3345      1.00000
    162     -11.3298      1.00000
    163     -10.2338      1.00000
    164     -10.0401      1.00000
    165     -10.0310      1.00000
    166     -10.0290      1.00000
    167     -10.0128      1.00000
    168      -9.9947      1.00000
    169      -9.9917      1.00000
    170      -9.7912      1.00000
    171      -9.7789      1.00000
    172      -9.6017      1.00000
    173      -9.5964      1.00000
    174      -9.1740      1.00000
    175      -9.1695      1.00000
    176      -9.1673      1.00000
    177      -9.1650      1.00000
    178      -9.0888      1.00000
    179      -9.0829      1.00000
    180      -8.9648      1.00000
    181      -8.9612      1.00000
    182      -8.9553      1.00000
    183      -8.9403      1.00000
    184      -8.9239      1.00000
    185      -8.8733      1.00000
    186      -8.8605      1.00000
    187      -8.8303      1.00000
    188      -8.8220      1.00000
    189      -8.7887      1.00000
    190      -8.7794      1.00000
    191      -8.7756      1.00000
    192      -8.7714      1.00000
    193      -8.7686      1.00000
    194      -8.7672      1.00000
    195      -8.6415      1.00000
    196      -8.5941      1.00000
    197      -8.5914      1.00000
    198      -8.5840      1.00000
    199      -8.5812      1.00000
    200      -8.5781      1.00000
    201      -8.5708      1.00000
    202      -8.5336      1.00000
    203      -8.5247      1.00000
    204      -8.5134      1.00000
    205      -8.4862      1.00000
    206      -8.4835      1.00000
    207      -8.4804      1.00000
    208      -8.4729      1.00000
    209      -8.4214      1.00000
    210      -8.2776      1.00000
    211      -8.2688      1.00000
    212      -8.2601      1.00000
    213      -8.2496      1.00000
    214      -8.1256      1.00000
    215      -8.1116      1.00000
    216      -8.0478      1.00000
    217      -6.4710      1.00000
    218      -6.4605      1.00000
    219      -6.4492      1.00000
    220      -6.4257      1.00000
    221      -6.4198      1.00000
    222      -6.3955      1.00000
    223      -6.3910      1.00000
    224      -6.3859      1.00000
    225      -6.3824      1.00000
    226      -6.3527      1.00000
    227      -6.3508      1.00000
    228      -6.3262      1.00000
    229      -6.3196      1.00000
    230      -6.2742      1.00000
    231      -6.2538      1.00000
    232      -6.2486      1.00000
    233      -6.2377      1.00000
    234      -6.2320      1.00000
    235      -6.1825      1.00000
    236      -6.1234      1.00000
    237      -6.1201      1.00000
    238      -6.1158      1.00000
    239      -6.1097      1.00000
    240      -6.0223      1.00000
    241      -6.0145      1.00000
    242      -6.0078      1.00000
    243      -5.9964      1.00000
    244      -5.6585      1.00000
    245      -5.6468      1.00000
    246      -5.6228      1.00000
    247      -5.5993      1.00000
    248      -5.5867      1.00000
    249      -5.5355      1.00000
    250      -5.4904      1.00000
    251      -5.4731      1.00000
    252      -5.4620      1.00000
    253      -5.4605      1.00000
    254      -5.4338      1.00000
    255      -5.4305      1.00000
    256      -5.4216      1.00000
    257      -5.4178      1.00000
    258      -5.3811      1.00000
    259      -5.3727      1.00000
    260      -5.2363      1.00000
    261      -5.2266      1.00000
    262      -5.2140      1.00000
    263      -5.1960      1.00000
    264      -5.1928      1.00000
    265      -5.1888      1.00000
    266      -5.1815      1.00000
    267      -5.1548      1.00000
    268      -5.1510      1.00000
    269      -5.1323      1.00000
    270      -5.1228      1.00000
    271      -5.1157      1.00000
    272      -5.1077      1.00000
    273      -5.0949      1.00000
    274      -5.0901      1.00000
    275      -5.0874      1.00000
    276      -5.0830      1.00000
    277      -5.0776      1.00000
    278      -5.0761      1.00000
    279      -5.0736      1.00000
    280      -5.0710      1.00000
    281      -5.0661      1.00000
    282      -5.0579      1.00000
    283      -5.0480      1.00000
    284      -5.0465      1.00000
    285      -5.0452      1.00000
    286      -5.0398      1.00000
    287      -5.0320      1.00000
    288      -5.0103      1.00000
    289      -4.9971      1.00000
    290      -4.9956      1.00000
    291      -4.9949      1.00000
    292      -4.9917      1.00000
    293      -4.9869      1.00000
    294      -4.9747      1.00000
    295      -4.9446      1.00000
    296      -4.9382      1.00000
    297      -4.9344      1.00000
    298      -4.9176      1.00000
    299      -4.9129      1.00000
    300      -4.8689      1.00000
    301      -4.8655      1.00000
    302      -4.8405      1.00000
    303      -4.8319      1.00000
    304      -4.8273      1.00000
    305      -4.8191      1.00000
    306      -4.7417      1.00000
    307      -4.0289      1.00000
    308      -4.0279      1.00000
    309      -4.0216      1.00000
    310      -4.0179      1.00000
    311      -4.0064      1.00000
    312      -4.0021      1.00000
    313      -3.9880      1.00000
    314      -3.9791      1.00000
    315      -3.9746      1.00000
    316      -3.9549      1.00000
    317      -3.9508      1.00000
    318      -3.9256      1.00000
    319      -3.9228      1.00000
    320      -3.9219      1.00000
    321      -3.9181      1.00000
    322      -3.9169      1.00000
    323      -3.9119      1.00000
    324      -3.8955      1.00000
    325      -3.8684      1.00000
    326      -3.8597      1.00000
    327      -3.8579      1.00000
    328      -3.8390      1.00000
    329      -3.8357      1.00000
    330      -3.8229      1.00000
    331      -3.8204      1.00000
    332      -3.8142      1.00000
    333      -3.8083      1.00000
    334      -3.6516      1.00000
    335      -3.4846      1.00000
    336      -3.4821      1.00000
    337      -3.4766      1.00000
    338      -3.4730      1.00000
    339      -3.4603      1.00000
    340      -3.4541      1.00000
    341      -3.3699      1.00000
    342      -3.3631      1.00000
    343      -3.3595      1.00000
    344      -3.3478      1.00000
    345      -3.3012      1.00000
    346      -3.2915      1.00000
    347      -3.2829      1.00000
    348      -3.2807      1.00000
    349      -3.2687      1.00000
    350      -3.2630      1.00000
    351      -3.2616      1.00000
    352      -3.2541      1.00000
    353      -3.1725      1.00000
    354      -3.1661      1.00000
    355      -3.1574      1.00000
    356      -3.1510      1.00000
    357      -3.1462      1.00000
    358      -3.1437      1.00000
    359      -3.1348      1.00000
    360      -3.1258      1.00000
    361       3.3041      0.00000
    362       4.0589      0.00000
    363       4.0687      0.00000
    364       4.6976      0.00000
    365       4.7001      0.00000
    366       4.7091      0.00000
    367       4.7192      0.00000
    368       4.9265      0.00000
    369       4.9318      0.00000
    370       5.1555      0.00000
    371       5.4788      0.00000
    372       5.4875      0.00000
    373       5.4996      0.00000
    374       5.5039      0.00000
    375       5.5398      0.00000
    376       5.5455      0.00000
    377       5.5913      0.00000
    378       5.5946      0.00000
    379       5.5984      0.00000
    380       5.6038      0.00000
    381       5.6353      0.00000
    382       6.3398      0.00000
    383       6.3403      0.00000
    384       6.3639      0.00000
    385       6.3699      0.00000
    386       6.4136      0.00000
    387       6.4323      0.00000
    388       6.6928      0.00000
    389       6.7014      0.00000
    390       6.7170      0.00000
    391       6.7227      0.00000
    392       6.7592      0.00000
    393       6.7658      0.00000
    394       6.7677      0.00000
    395       6.7738      0.00000
    396       6.8422      0.00000
    397       6.8474      0.00000
    398       6.8869      0.00000
    399       6.8908      0.00000
    400       6.8933      0.00000
    401       6.8976      0.00000
    402       6.8982      0.00000
    403       6.9053      0.00000
    404       6.9202      0.00000
    405       6.9835      0.00000
    406       6.9892      0.00000
    407       6.9904      0.00000
    408       6.9924      0.00000
    409       7.0250      0.00000
    410       7.0348      0.00000
    411       7.1861      0.00000
    412       7.2067      0.00000
    413       7.2092      0.00000
    414       7.2228      0.00000
    415       7.2294      0.00000
    416       7.3845      0.00000
    417       7.3955      0.00000
    418       7.3983      0.00000
    419       7.4068      0.00000
    420       7.4285      0.00000
    421       7.4340      0.00000
    422       7.4372      0.00000
    423       7.4994      0.00000
    424       7.5007      0.00000
    425       7.5036      0.00000
    426       7.5097      0.00000
    427       7.5104      0.00000
    428       7.5139      0.00000
    429       7.6025      0.00000
    430       7.6053      0.00000
    431       7.6590      0.00000
    432       7.7284      0.00000
    433       7.7297      0.00000
    434       7.7327      0.00000
    435       7.7368      0.00000
    436       7.8283      0.00000
    437       7.8344      0.00000
    438       7.8468      0.00000
    439       7.8535      0.00000
    440       7.8890      0.00000
    441       7.8944      0.00000
    442       7.9002      0.00000
    443       7.9040      0.00000
    444       8.0190      0.00000
    445       8.0208      0.00000
    446       8.0798      0.00000
    447       8.1455      0.00000
    448       8.1501      0.00000
    449       8.1516      0.00000
    450       8.1536      0.00000
    451       8.1789      0.00000
    452       8.2845      0.00000
    453       8.2876      0.00000
    454       8.2886      0.00000
    455       8.2906      0.00000
    456       8.3395      0.00000
    457       8.3409      0.00000
    458       8.3604      0.00000
    459       8.3674      0.00000
    460       8.4083      0.00000
    461       8.4928      0.00000
    462       8.4956      0.00000
    463       8.6444      0.00000
    464       8.6516      0.00000
    465       8.6559      0.00000
    466       8.6567      0.00000
    467       8.6587      0.00000
    468       8.6657      0.00000
    469       8.7608      0.00000
    470       8.7664      0.00000
    471       8.7674      0.00000
    472       8.7746      0.00000
    473       8.7802      0.00000
    474       8.7825      0.00000
    475       8.9070      0.00000
    476       8.9144      0.00000
    477       8.9256      0.00000
    478       8.9360      0.00000
    479       8.9373      0.00000
    480       8.9429      0.00000
    481       8.9905      0.00000
    482       9.0265      0.00000
    483       9.0477      0.00000
    484       9.0502      0.00000
    485       9.0533      0.00000
    486       9.0619      0.00000
    487       9.0965      0.00000
    488       9.1259      0.00000
    489       9.1506      0.00000
    490       9.2270      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-68.711  69.205  19.258  -0.008   0.007  -0.006   0.007  -0.007
 69.205 -69.739 -18.937   0.008  -0.007   0.006  -0.007   0.007
 19.258 -18.937   6.186   0.002  -0.001   0.001  -0.002   0.001
 -0.008   0.008   0.002 -66.420   0.002  -0.005  67.097  -0.002
  0.007  -0.007  -0.001   0.002 -66.423  -0.006  -0.002  67.100
 -0.006   0.006   0.001  -0.005  -0.006 -66.428   0.005   0.006
  0.007  -0.007  -0.002  67.097  -0.002   0.005 -68.059   0.002
 -0.007   0.007   0.001  -0.002  67.100   0.006   0.002 -68.062
  0.006  -0.006  -0.001   0.005   0.006  67.105  -0.004  -0.006
  0.001  -0.001   0.000   4.200  -0.000   0.000  -4.228   0.000
 -0.001   0.001  -0.001  -0.000   4.200   0.001   0.000  -4.228
  0.001  -0.001   0.000   0.000   0.001   4.201  -0.000  -0.001
 -0.001   0.002   0.005  -0.003   0.000  -0.002   0.007  -0.001
  0.000  -0.000  -0.001   0.000  -0.001   0.000   0.001   0.002
  0.000  -0.001  -0.001   0.000   0.003   0.002  -0.000  -0.007
 -0.001   0.002   0.004   0.000   0.001  -0.001  -0.001  -0.003
 -0.001   0.001   0.003   0.000  -0.000   0.000   0.002   0.001
  0.003  -0.004  -0.003   0.019  -0.002   0.011  -0.021   0.003
 -0.001   0.001   0.001   0.003   0.005  -0.002  -0.004  -0.004
 -0.001   0.001   0.000  -0.002  -0.020  -0.012   0.002   0.022
  0.004  -0.005  -0.004  -0.002  -0.009   0.007   0.003   0.010
  0.003  -0.004  -0.003   0.004   0.002  -0.008  -0.005  -0.002
 pseudopotential strength for first ion, spin component:           2
-68.711  69.205  19.258  -0.008   0.007  -0.006   0.007  -0.007
 69.205 -69.739 -18.937   0.008  -0.007   0.006  -0.007   0.007
 19.258 -18.937   6.186   0.002  -0.001   0.001  -0.002   0.001
 -0.008   0.008   0.002 -66.420   0.002  -0.005  67.097  -0.002
  0.007  -0.007  -0.001   0.002 -66.423  -0.006  -0.002  67.100
 -0.006   0.006   0.001  -0.005  -0.006 -66.428   0.005   0.006
  0.007  -0.007  -0.002  67.097  -0.002   0.005 -68.059   0.002
 -0.007   0.007   0.001  -0.002  67.100   0.006   0.002 -68.062
  0.006  -0.006  -0.001   0.005   0.006  67.105  -0.004  -0.006
  0.001  -0.001   0.000   4.200  -0.000   0.000  -4.228   0.000
 -0.001   0.001  -0.001  -0.000   4.200   0.001   0.000  -4.228
  0.001  -0.001   0.000   0.000   0.001   4.201  -0.000  -0.001
 -0.001   0.002   0.005  -0.003   0.000  -0.002   0.007  -0.001
  0.000  -0.000  -0.001   0.000  -0.001   0.000   0.001   0.002
  0.000  -0.001  -0.001   0.000   0.003   0.002  -0.000  -0.007
 -0.001   0.002   0.004   0.000   0.001  -0.001  -0.001  -0.003
 -0.001   0.001   0.003   0.000  -0.000   0.000   0.002   0.001
  0.003  -0.004  -0.003   0.019  -0.002   0.011  -0.021   0.003
 -0.001   0.001   0.001   0.003   0.005  -0.002  -0.004  -0.004
 -0.001   0.001   0.000  -0.002  -0.020  -0.012   0.002   0.022
  0.004  -0.005  -0.004  -0.002  -0.009   0.007   0.003   0.010
  0.003  -0.004  -0.003   0.004   0.002  -0.008  -0.005  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.656   1.499   0.965   0.040   0.017   0.025   0.040  -0.002   0.027   0.017   0.002   0.011  -0.009  -0.005   0.005  -0.003
  1.499   2.363   0.867   0.044   0.011   0.028   0.043  -0.008   0.030   0.017   0.004   0.011  -0.009  -0.005   0.005  -0.003
  0.965   0.867   0.527  -0.004   0.002  -0.004  -0.004   0.005  -0.004  -0.012   0.012  -0.010  -0.008   0.003   0.000  -0.009
  0.040   0.044  -0.004   3.287  -0.011  -0.028   1.250  -0.013  -0.023   0.664   0.000  -0.014  -0.156  -0.072  -0.007   0.020
  0.017   0.011   0.002  -0.011   3.305  -0.018  -0.013   1.269  -0.013  -0.000   0.664  -0.013   0.021  -0.005   0.154   0.109
  0.025   0.028  -0.004  -0.028  -0.018   3.271  -0.023  -0.013   1.244  -0.014  -0.012   0.651  -0.067   0.021   0.093  -0.106
  0.040   0.043  -0.004   1.250  -0.013  -0.023   1.212  -0.015  -0.018   0.706   0.000  -0.016  -0.159  -0.074  -0.007   0.020
 -0.002  -0.008   0.005  -0.013   1.269  -0.013  -0.015   1.232  -0.008   0.000   0.706  -0.015   0.021  -0.005   0.157   0.111
  0.027   0.030  -0.004  -0.023  -0.013   1.244  -0.018  -0.008   1.216  -0.016  -0.014   0.690  -0.068   0.021   0.095  -0.108
  0.017   0.017  -0.012   0.664  -0.000  -0.014   0.706   0.000  -0.016   0.487   0.010  -0.018  -0.090  -0.037  -0.004   0.012
  0.002   0.004   0.012   0.000   0.664  -0.012   0.000   0.706  -0.014   0.010   0.476  -0.021   0.014  -0.006   0.088   0.059
  0.011   0.011  -0.010  -0.014  -0.013   0.651  -0.016  -0.015   0.690  -0.018  -0.021   0.455  -0.039   0.014   0.053  -0.059
 -0.009  -0.009  -0.008  -0.156   0.021  -0.067  -0.159   0.021  -0.068  -0.090   0.014  -0.039   0.054   0.010  -0.003   0.007
 -0.005  -0.005   0.003  -0.072  -0.005   0.021  -0.074  -0.005   0.021  -0.037  -0.006   0.014   0.010   0.028   0.001  -0.005
  0.005   0.005   0.000  -0.007   0.154   0.093  -0.007   0.157   0.095  -0.004   0.088   0.053  -0.003   0.001   0.058   0.006
 -0.003  -0.003  -0.009   0.020   0.109  -0.106   0.020   0.111  -0.108   0.012   0.059  -0.059   0.007  -0.005   0.006   0.045
  0.000   0.000  -0.005  -0.075  -0.016   0.105  -0.076  -0.016   0.106  -0.040  -0.009   0.059   0.003   0.007   0.009  -0.015
 -0.001  -0.000  -0.000  -0.009   0.001  -0.004  -0.008   0.001  -0.004  -0.004   0.001  -0.002   0.002   0.001  -0.000   0.000
 -0.000  -0.000  -0.000  -0.004  -0.000   0.001  -0.004  -0.000   0.001  -0.002  -0.000   0.001   0.001   0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.009   0.005  -0.000   0.008   0.005  -0.000   0.004   0.002  -0.000   0.000   0.002   0.000
 -0.000   0.000  -0.000   0.001   0.006  -0.006   0.001   0.006  -0.006   0.001   0.003  -0.003   0.000  -0.000   0.000   0.002
  0.000   0.000  -0.000  -0.004  -0.001   0.006  -0.004  -0.001   0.006  -0.002  -0.000   0.003   0.000   0.000   0.000  -0.001
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0043: real time      0.0043
    FORNL :  cpu time      0.2075: real time      0.2080
    STRESS:  cpu time      2.5990: real time      2.6051
    FORCOR:  cpu time      0.5032: real time      0.5044
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   673.11500   673.11500   673.11500
  Ewald    -373.85889  -360.48882  -746.80448     5.97185    -8.49161     2.88706
  Hartree 18834.01677 18836.98337 18384.91207    -0.21547     0.23010     3.36348
  E(xc)   -4094.58810 -4094.60123 -4094.27285    -0.00825     0.02065     0.00047
  Local  -34338.40082-34353.83533-33518.46871    -5.06603     7.36659    -6.33543
  n-local  1801.69701  1802.36806  1800.70141     0.47870    -0.60134    -0.09568
  augment  3908.73599  3908.77571  3909.22172     0.05090     0.00130    -0.01023
  Kinetic 13588.26978 13588.02005 13592.10763    -0.24841     0.25188    -0.03970
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.01326     0.33682     0.51179     0.96330    -1.22243    -0.23003
  in kB      -0.66139     0.21986     0.33407     0.62878    -0.79793    -0.15015
  external pressure =       -0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2454.54
      direct lattice vectors                 reciprocal lattice vectors
    13.781180179 -0.001278568  0.000874644     0.072566615  0.041912063 -0.000010207
    -6.892052331 11.932911163  0.001035973     0.000007776  0.083806339 -0.000009400
     0.001132627  0.001674036 14.926564124    -0.000004253 -0.000008272  0.066994655

  length of vectors
    13.781180266 13.780230594 14.926564261     0.083800565  0.083806340  0.066994656


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.206E+03 -.139E+03 0.159E+03   0.206E+03 0.139E+03 -.159E+03   0.500E+00 0.607E+00 -.533E+00
   0.224E+03 -.109E+03 0.158E+03   -.223E+03 0.109E+03 -.158E+03   -.757E+00 0.187E+00 -.474E+00
   -.177E+02 0.249E+03 0.159E+03   0.174E+02 -.248E+03 -.158E+03   0.298E+00 -.782E+00 -.480E+00
   -.223E+03 0.109E+03 -.158E+03   0.223E+03 -.109E+03 0.157E+03   0.733E+00 -.136E+00 0.457E+00
   0.175E+02 -.248E+03 -.158E+03   -.172E+02 0.248E+03 0.158E+03   -.285E+00 0.735E+00 0.472E+00
   0.206E+03 0.139E+03 -.158E+03   -.206E+03 -.139E+03 0.157E+03   -.459E+00 -.591E+00 0.434E+00
   -.180E+02 0.247E+03 0.158E+03   0.176E+02 -.247E+03 -.158E+03   0.352E+00 -.674E+00 -.474E+00
   -.206E+03 -.139E+03 0.158E+03   0.205E+03 0.138E+03 -.157E+03   0.427E+00 0.530E+00 -.420E+00
   -.206E+03 -.140E+03 0.158E+03   0.206E+03 0.139E+03 -.158E+03   0.500E+00 0.681E+00 -.436E+00
   -.180E+02 0.247E+03 0.159E+03   0.176E+02 -.247E+03 -.158E+03   0.337E+00 -.690E+00 -.474E+00
   -.224E+03 0.108E+03 -.158E+03   0.223E+03 -.108E+03 0.157E+03   0.804E+00 -.644E-01 0.426E+00
   -.224E+03 0.109E+03 -.159E+03   0.223E+03 -.109E+03 0.158E+03   0.885E+00 -.809E-01 0.506E+00
   0.224E+03 -.109E+03 0.159E+03   -.223E+03 0.109E+03 -.158E+03   -.797E+00 0.114E+00 -.536E+00
   0.223E+03 -.109E+03 0.157E+03   -.223E+03 0.109E+03 -.157E+03   -.795E+00 0.860E-01 -.387E+00
   0.173E+02 -.248E+03 -.158E+03   -.170E+02 0.248E+03 0.158E+03   -.231E+00 0.776E+00 0.473E+00
   0.206E+03 0.140E+03 -.158E+03   -.205E+03 -.139E+03 0.158E+03   -.416E+00 -.627E+00 0.450E+00
   0.180E+02 -.248E+03 -.159E+03   -.177E+02 0.247E+03 0.159E+03   -.332E+00 0.732E+00 0.519E+00
   0.206E+03 0.138E+03 -.159E+03   -.206E+03 -.138E+03 0.158E+03   -.493E+00 -.476E+00 0.518E+00
   -.150E+02 -.118E+03 -.823E+02   0.148E+02 0.117E+03 0.820E+02   0.931E-01 0.428E+00 0.297E+00
   -.152E+02 -.117E+03 -.825E+02   0.150E+02 0.117E+03 0.823E+02   0.218E+00 0.189E+00 0.461E+00
   0.109E+03 0.450E+02 -.814E+02   -.109E+03 -.450E+02 0.811E+02   -.333E+00 0.713E-01 0.848E-01
   0.109E+03 0.442E+02 -.814E+02   -.108E+03 -.442E+02 0.811E+02   -.251E+00 0.364E+00 0.147E+00
   0.109E+03 0.457E+02 -.816E+02   -.109E+03 -.456E+02 0.813E+02   -.514E+00 -.137E+00 0.178E+00
   -.150E+02 -.117E+03 -.824E+02   0.149E+02 0.117E+03 0.821E+02   0.995E-01 0.340E+00 0.368E+00
   0.941E+02 -.700E+02 0.818E+02   -.939E+02 0.697E+02 -.815E+02   -.260E+00 -.173E+00 -.169E+00
   0.940E+02 -.712E+02 0.818E+02   -.938E+02 0.710E+02 -.815E+02   -.221E+00 0.241E+00 -.198E+00
   -.939E+02 0.712E+02 -.821E+02   0.937E+02 -.710E+02 0.818E+02   0.226E+00 -.259E+00 0.291E+00
   -.944E+02 0.709E+02 -.826E+02   0.942E+02 -.706E+02 0.823E+02   0.378E+00 -.136E+00 0.410E+00
   -.943E+02 0.706E+02 -.818E+02   0.941E+02 -.703E+02 0.816E+02   0.283E+00 -.582E-01 0.265E+00
   0.155E+02 0.117E+03 0.820E+02   -.154E+02 -.117E+03 -.818E+02   -.290E+00 -.323E+00 -.299E+00
   -.109E+03 -.451E+02 0.817E+02   0.109E+03 0.451E+02 -.815E+02   0.542E+00 -.644E-01 -.254E+00
   0.151E+02 0.117E+03 0.821E+02   -.150E+02 -.117E+03 -.818E+02   -.124E+00 -.230E+00 -.251E+00
   0.151E+02 0.118E+03 0.830E+02   -.150E+02 -.117E+03 -.828E+02   -.191E+00 -.442E+00 -.626E+00
   -.109E+03 -.446E+02 0.812E+02   0.108E+03 0.445E+02 -.809E+02   0.239E+00 -.256E+00 -.717E-01
   0.936E+02 -.712E+02 0.824E+02   -.935E+02 0.710E+02 -.821E+02   -.835E-01 0.233E+00 -.382E+00
   -.109E+03 -.458E+02 0.821E+02   0.108E+03 0.458E+02 -.818E+02   0.280E+00 0.108E+00 -.316E+00
   -.148E+03 0.116E+02 -.217E+03   0.152E+03 -.379E+02 0.229E+03   -.428E+01 0.264E+02 -.121E+02
   -.149E+03 0.105E+02 -.217E+03   0.154E+03 -.368E+02 0.229E+03   -.435E+01 0.265E+02 -.122E+02
   0.656E+02 -.135E+03 -.216E+03   -.450E+02 0.152E+03 0.228E+03   -.207E+02 -.170E+02 -.119E+02
   -.827E+02 -.124E+03 0.216E+03   0.107E+03 0.114E+03 -.228E+03   -.249E+02 0.971E+01 0.120E+02
   0.148E+03 -.111E+02 0.216E+03   -.152E+03 0.375E+02 -.228E+03   0.431E+01 -.264E+02 0.120E+02
   0.666E+02 -.134E+03 -.216E+03   -.460E+02 0.151E+03 0.228E+03   -.207E+02 -.171E+02 -.120E+02
   -.836E+02 -.124E+03 0.217E+03   0.109E+03 0.115E+03 -.229E+03   -.251E+02 0.948E+01 0.122E+02
   0.627E+02 -.134E+03 -.216E+03   -.419E+02 0.151E+03 0.228E+03   -.206E+02 -.169E+02 -.121E+02
   0.149E+03 -.114E+02 0.217E+03   -.153E+03 0.377E+02 -.230E+03   0.437E+01 -.264E+02 0.123E+02
   0.150E+03 -.995E+01 0.217E+03   -.154E+03 0.363E+02 -.229E+03   0.434E+01 -.265E+02 0.120E+02
   -.148E+03 0.114E+02 -.217E+03   0.152E+03 -.377E+02 0.229E+03   -.427E+01 0.264E+02 -.121E+02
   -.839E+02 -.123E+03 0.216E+03   0.109E+03 0.113E+03 -.228E+03   -.250E+02 0.945E+01 0.120E+02
   0.838E+02 0.123E+03 -.216E+03   -.109E+03 -.114E+03 0.228E+03   0.250E+02 -.943E+01 -.120E+02
   -.624E+02 0.134E+03 0.216E+03   0.416E+02 -.151E+03 -.228E+03   0.205E+02 0.169E+02 0.120E+02
   0.834E+02 0.123E+03 -.217E+03   -.108E+03 -.114E+03 0.229E+03   0.249E+02 -.955E+01 -.121E+02
   -.651E+02 0.134E+03 0.216E+03   0.444E+02 -.151E+03 -.228E+03   0.207E+02 0.169E+02 0.121E+02
   0.830E+02 0.124E+03 -.216E+03   -.108E+03 -.114E+03 0.228E+03   0.250E+02 -.958E+01 -.121E+02
   -.657E+02 0.134E+03 0.216E+03   0.452E+02 -.151E+03 -.228E+03   0.207E+02 0.171E+02 0.119E+02
   -.210E+03 -.251E+03 0.214E+02   0.206E+03 0.278E+03 -.845E+01   0.384E+01 -.266E+02 -.130E+02
   -.209E+03 -.251E+03 0.200E+02   0.205E+03 0.278E+03 -.699E+01   0.375E+01 -.265E+02 -.131E+02
   0.322E+03 -.554E+02 0.204E+02   -.343E+03 0.388E+02 -.736E+01   0.211E+02 0.166E+02 -.130E+02
   -.111E+03 0.308E+03 0.223E+02   0.136E+03 -.318E+03 -.942E+01   -.250E+02 0.998E+01 -.130E+02
   -.210E+03 -.251E+03 0.209E+02   0.206E+03 0.277E+03 -.792E+01   0.376E+01 -.265E+02 -.130E+02
   0.322E+03 -.538E+02 0.194E+02   -.343E+03 0.372E+02 -.627E+01   0.211E+02 0.165E+02 -.130E+02
   -.113E+03 0.307E+03 0.206E+02   0.137E+03 -.317E+03 -.759E+01   -.249E+02 0.101E+02 -.130E+02
   0.322E+03 -.560E+02 0.213E+02   -.343E+03 0.395E+02 -.843E+01   0.212E+02 0.166E+02 -.129E+02
   -.113E+03 0.307E+03 0.224E+02   0.137E+03 -.317E+03 -.953E+01   -.250E+02 0.989E+01 -.129E+02
   0.113E+03 -.306E+03 -.212E+02   -.138E+03 0.316E+03 0.839E+01   0.249E+02 -.976E+01 0.129E+02
   -.322E+03 0.560E+02 -.219E+02   0.343E+03 -.395E+02 0.897E+01   -.210E+02 -.167E+02 0.130E+02
   0.113E+03 -.307E+03 -.207E+02   -.138E+03 0.317E+03 0.770E+01   0.249E+02 -.100E+02 0.130E+02
   0.113E+03 -.306E+03 -.204E+02   -.138E+03 0.316E+03 0.739E+01   0.249E+02 -.998E+01 0.130E+02
   -.322E+03 0.543E+02 -.193E+02   0.343E+03 -.377E+02 0.621E+01   -.211E+02 -.165E+02 0.130E+02
   -.322E+03 0.546E+02 -.202E+02   0.344E+03 -.381E+02 0.721E+01   -.213E+02 -.165E+02 0.129E+02
   0.209E+03 0.251E+03 -.204E+02   -.205E+03 -.278E+03 0.740E+01   -.370E+01 0.266E+02 0.130E+02
   0.210E+03 0.251E+03 -.220E+02   -.207E+03 -.277E+03 0.903E+01   -.372E+01 0.266E+02 0.131E+02
   0.210E+03 0.251E+03 -.203E+02   -.206E+03 -.277E+03 0.732E+01   -.378E+01 0.265E+02 0.130E+02
   0.611E+02 -.181E+03 -.290E+03   -.400E+02 0.188E+03 0.309E+03   -.212E+02 -.737E+01 -.192E+02
   0.613E+02 -.181E+03 -.290E+03   -.403E+02 0.188E+03 0.309E+03   -.212E+02 -.728E+01 -.192E+02
   0.126E+03 0.144E+03 -.289E+03   -.143E+03 -.129E+03 0.308E+03   0.170E+02 -.147E+02 -.190E+02
   -.618E+02 0.180E+03 0.290E+03   0.408E+02 -.187E+03 -.309E+03   0.212E+02 0.729E+01 0.191E+02
   -.125E+03 -.144E+03 0.290E+03   0.142E+03 0.129E+03 -.309E+03   -.170E+02 0.146E+02 0.191E+02
   0.124E+03 0.145E+03 -.290E+03   -.141E+03 -.130E+03 0.309E+03   0.169E+02 -.149E+02 -.191E+02
   -.615E+02 0.181E+03 0.290E+03   0.405E+02 -.189E+03 -.309E+03   0.212E+02 0.748E+01 0.193E+02
   0.126E+03 0.142E+03 -.290E+03   -.143E+03 -.128E+03 0.309E+03   0.170E+02 -.146E+02 -.192E+02
   -.127E+03 -.143E+03 0.290E+03   0.144E+03 0.128E+03 -.309E+03   -.170E+02 0.146E+02 0.192E+02
   -.126E+03 -.144E+03 0.289E+03   0.142E+03 0.129E+03 -.308E+03   -.169E+02 0.148E+02 0.191E+02
   0.603E+02 -.180E+03 -.290E+03   -.392E+02 0.188E+03 0.309E+03   -.212E+02 -.724E+01 -.192E+02
   -.611E+02 0.180E+03 0.290E+03   0.399E+02 -.188E+03 -.309E+03   0.212E+02 0.727E+01 0.191E+02
   0.185E+03 -.399E+02 0.290E+03   -.180E+03 0.620E+02 -.309E+03   -.431E+01 -.218E+02 0.191E+02
   -.187E+03 0.378E+02 -.290E+03   0.183E+03 -.598E+02 0.309E+03   0.415E+01 0.221E+02 -.191E+02
   0.187E+03 -.374E+02 0.290E+03   -.182E+03 0.593E+02 -.309E+03   -.430E+01 -.220E+02 0.191E+02
   0.188E+03 -.373E+02 0.290E+03   -.183E+03 0.592E+02 -.309E+03   -.421E+01 -.220E+02 0.192E+02
   -.186E+03 0.386E+02 -.290E+03   0.182E+03 -.605E+02 0.309E+03   0.423E+01 0.219E+02 -.193E+02
   -.186E+03 0.382E+02 -.290E+03   0.182E+03 -.602E+02 0.310E+03   0.420E+01 0.220E+02 -.193E+02
   0.159E+03 -.303E+03 -.703E+02   -.169E+03 0.322E+03 0.501E+02   0.103E+02 -.182E+02 0.203E+02
   0.159E+03 -.303E+03 -.681E+02   -.169E+03 0.321E+03 0.479E+02   0.103E+02 -.181E+02 0.201E+02
   0.183E+03 0.290E+03 -.717E+02   -.193E+03 -.307E+03 0.516E+02   0.106E+02 0.180E+02 0.204E+02
   -.342E+03 0.138E+02 -.699E+02   0.363E+03 -.140E+02 0.497E+02   -.210E+02 0.203E+00 0.203E+02
   0.183E+03 0.289E+03 -.708E+02   -.194E+03 -.307E+03 0.507E+02   0.106E+02 0.178E+02 0.204E+02
   0.183E+03 0.289E+03 -.709E+02   -.194E+03 -.307E+03 0.508E+02   0.106E+02 0.180E+02 0.203E+02
   -.342E+03 0.136E+02 -.710E+02   0.363E+03 -.137E+02 0.509E+02   -.208E+02 0.783E-01 0.203E+02
   -.342E+03 0.135E+02 -.701E+02   0.363E+03 -.136E+02 0.499E+02   -.209E+02 0.947E-01 0.203E+02
   0.159E+03 -.303E+03 -.690E+02   -.170E+03 0.321E+03 0.487E+02   0.104E+02 -.181E+02 0.202E+02
   0.342E+03 -.136E+02 0.703E+02   -.363E+03 0.135E+02 -.501E+02   0.209E+02 0.771E-01 -.203E+02
   -.159E+03 0.304E+03 0.697E+02   0.169E+03 -.322E+03 -.495E+02   -.102E+02 0.182E+02 -.203E+02
   0.342E+03 -.140E+02 0.712E+02   -.363E+03 0.142E+02 -.510E+02   0.208E+02 -.210E+00 -.203E+02
   0.342E+03 -.135E+02 0.691E+02   -.363E+03 0.136E+02 -.489E+02   0.208E+02 -.101E+00 -.202E+02
   -.159E+03 0.303E+03 0.681E+02   0.169E+03 -.321E+03 -.478E+02   -.103E+02 0.182E+02 -.201E+02
   -.160E+03 0.304E+03 0.709E+02   0.170E+03 -.322E+03 -.507E+02   -.104E+02 0.181E+02 -.203E+02
   -.183E+03 -.289E+03 0.692E+02   0.194E+03 0.307E+03 -.490E+02   -.107E+02 -.180E+02 -.202E+02
   -.183E+03 -.289E+03 0.699E+02   0.193E+03 0.307E+03 -.498E+02   -.105E+02 -.180E+02 -.203E+02
   -.183E+03 -.289E+03 0.713E+02   0.194E+03 0.307E+03 -.511E+02   -.105E+02 -.178E+02 -.204E+02
 -----------------------------------------------------------------------------------------------
   -.894E-01 -.913E+00 -.970E-01   0.284E-12 0.796E-12 0.142E-13   0.213E+00 0.977E+00 0.844E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -3.75400     11.90270     13.39279         0.008052     -0.061043     -0.067312
     -1.54133      2.73308     13.39243         0.109373      0.051150     -0.006044
      5.29427      9.23335     13.39404        -0.034497     -0.011344     -0.039810
      8.43141      9.19954      1.53694        -0.098888     -0.023147     -0.010976
      1.59561      2.70148      1.53720         0.074873     -0.029068     -0.019254
     10.64374      0.03062      1.53584         0.035940      0.053567     -0.006894
     -1.59649      5.25428      8.41611        -0.030727      0.065706     -0.000171
      3.13732      7.92464      8.41724        -0.010391     -0.097258      0.022274
     10.02712      3.94418      3.44137         0.024077      0.009983      0.012147
      5.29450      1.27570      3.44048        -0.053522      0.094804     -0.017420
      1.54089      5.22380     11.48664        -0.026468     -0.005226     -0.028603
      8.43082      1.24538      6.50897         0.033035     -0.044536      0.068180
     -1.54359     10.68832      8.41669         0.128382      0.010218      0.004857
      5.34858      6.70957      3.44164         0.061662      0.028034      0.055146
      1.59499     10.65621     11.48793         0.092840     -0.008932     -0.030502
     -3.13691      7.98812     11.48675        -0.003241      0.045596     -0.017196
      8.48644      6.67842      6.51131         0.036262     -0.039577      0.051435
      3.75271      4.00809      6.51103         0.009088      0.163341      0.039791
     -1.53296      2.73518      1.60834        -0.074709      0.114449      0.007203
     -1.53458     10.69340     11.55699         0.045507     -0.142036      0.219868
     -1.60163      5.25895     11.55994        -0.019061      0.096408     -0.222527
      5.28690      1.27800      6.58319         0.059822      0.381529     -0.144346
      5.28882      9.23708      1.61049        -0.202255     -0.113513     -0.100500
      5.35615      6.71418      6.58449        -0.046965     -0.011857      0.065340
     -3.13686      7.99995      8.34328        -0.086878     -0.506524      0.133251
      3.75392      4.01795      3.36866        -0.004661     -0.028705      0.078175
      3.13595      7.91675     11.56004         0.064378     -0.022264     -0.012899
     10.02586      3.93654      6.58281         0.180849      0.125825      0.125309
     -3.75591     11.89133      1.60807         0.084940      0.235911      0.006016
      1.53535      5.21945      8.34455        -0.154692     -0.020364     -0.013025
      1.60016     10.65211      8.34464         0.237982     -0.039768      0.029358
      8.42482      1.24075      3.36804         0.005519      0.085806      0.036091
      8.42556      9.19879     13.32386        -0.072128     -0.139788     -0.381151
      8.49382      6.67628      3.36821        -0.093886     -0.330306      0.221305
     10.64570      0.04016     13.32065         0.074743     -0.054364     -0.110454
      1.60385      2.69685     13.32076        -0.074031      0.093404     -0.035773
     11.81702      1.28489      1.84453        -0.048355     -0.091204     -0.003680
     -1.96428      9.24092     11.79471         0.012442      0.071939     -0.027140
     -0.12995      5.61365     11.79314        -0.017287     -0.014068      0.003971
     -2.09670      6.89543      8.10885        -0.094977      0.134262      0.017446
      1.96563      6.66917      8.10987         0.040911      0.059020      0.000772
      6.76104      1.63244      6.81711        -0.134644     -0.041554     -0.012962
      4.79633     10.87443     13.08447        -0.053245      0.056874      0.022560
      6.75674      9.58840      1.84550         0.251685      0.012786      0.004688
     -4.92683     10.64912     13.08286         0.043563      0.072496      0.024656
      8.85533      2.69323      3.13304        -0.032152     -0.098881      0.010012
      4.92488      5.26415      6.82092        -0.044523     -0.050147     -0.010285
      4.79467      2.91943      3.13316         0.005494     -0.049490      0.010083
      2.09485      9.01424     11.79476        -0.022937      0.039776     -0.001083
      0.13245     10.30067      8.10933        -0.291698     -0.013071     -0.006737
      8.98645      5.03661      6.81932         0.006424     -0.005586     -0.016225
      0.13136      2.34404     13.08460         0.010631      0.014559      0.019879
      2.09553      1.05965      1.84450         0.060396     -0.069801     -0.024468
      7.02031      6.32066      3.13522         0.074005      0.047194      0.007321
     11.44238      3.68611      2.48236         0.080274     -0.065291     -0.039983
     -2.33795     11.64268     12.43177        -0.020222      0.015444      0.038095
     -2.02208      4.08903     12.43201        -0.022775     -0.047031      0.073040
     11.25475      4.15787      7.45822        -0.200463     -0.080237     -0.127028
      4.55235      7.66574      7.45877         0.058812     -0.032330     -0.021657
      4.86563      0.11146      7.45419        -0.049144     -0.188679      0.163914
      4.36161      8.13701     12.43421        -0.045096     -0.003584      0.006296
      4.86581      8.06410      2.48261         0.009465      0.065717     -0.015769
      4.36414      0.18118      2.47959        -0.108063     -0.055663     -0.056445
     -4.36321      7.77537      7.47163         0.026700      0.036896     -0.017706
      2.02357      3.87070     12.44740        -0.003673     -0.098940      0.038212
      2.52815      3.79757      2.49625         0.009022      0.010619     -0.017554
      2.52877     11.75176     12.44821         0.001052      0.000045     -0.023609
      8.91389      7.84323      2.49723         0.050580      0.185041     -0.163496
      2.02382     11.82233      7.47176        -0.012829      0.038578     -0.063004
      2.33688      4.26772      7.47134         0.013270     -0.010558     -0.041293
     -4.55080      8.24655     12.44651        -0.127884      0.122628      0.114485
      9.22842      0.29077      2.49420        -0.026012      0.005090     -0.012458
     -0.06532      2.87433      1.98246        -0.018470      0.002855      0.002015
     -0.06555     10.83085     11.93244        -0.075293      0.008052     -0.020349
     -2.45735      6.46238     11.93119         0.050175     -0.078133     -0.000322
      0.06451      5.08202      7.97033         0.145406      0.006452      0.025017
      2.45603      9.44832      7.97143        -0.072073      0.094884      0.017181
      4.43333      2.48593      6.95700         0.132568     -0.232331     -0.028011
      6.95548      9.05777     12.94704         0.132836      0.014272      0.050385
      4.43306     10.43790      1.98434        -0.006731      0.022412     -0.008084
      2.45800      1.49611     12.94622         0.021396     -0.027955     -0.000678
      9.34715      5.47002      2.99562        -0.065431      0.121395      0.021760
      6.82430      6.85117      6.95756         0.015043      0.010668     -0.005662
      6.95599      1.10325      2.99522         0.044784     -0.007698      0.009562
     -2.52343      9.33299      7.97090         0.154985      0.342000     -0.065391
      2.52272      6.57530     11.93317         0.001047      0.017051     -0.005044
      4.36879      5.35783      2.99527        -0.016982     -0.005016     -0.005565
     11.25957      1.38147     12.94610        -0.034766     -0.050868      0.011249
     -4.36909     10.55365      1.98305        -0.053203     -0.119483      0.011599
      9.41248      2.59750      6.95767        -0.033856     -0.058720     -0.003737
     -1.75468      3.11754      0.14413         0.003565      0.007014      0.064200
     -1.75623     11.07382     10.09698        -0.020347      0.048585     -0.187394
     -1.82264      4.87573     10.09286         0.005295      0.010498      0.233092
      3.57922      7.91683     10.09638        -0.006713     -0.001684      0.043219
      5.06584      0.89861      5.11763        -0.008355     -0.019289      0.121431
      5.06679      8.85438      0.14483         0.004287      0.010237      0.152332
     -3.31539     11.89281      0.14302         0.000856     -0.018850      0.123633
     10.46861      3.93749      5.11989         0.006260     -0.014129      0.021965
      5.13377      7.09534      5.12190        -0.002970      0.024369     -0.055261
     -3.57886      7.99624      9.80862         0.010109      0.034607     -0.105458
      1.75532      4.83667      9.80801         0.005963     -0.015105     -0.007665
      3.31310      4.01770      4.83410        -0.009117      0.004968     -0.137459
     10.20536      0.03881     14.78271        -0.027656      0.009695      0.067682
      8.64617      8.81709     14.78283         0.026086     -0.041486      0.219602
      8.64719      0.85893      4.83269        -0.004138     -0.012362     -0.115490
      1.82245     11.03507      9.80809        -0.004871     -0.000955     -0.000251
      1.82339      3.07987     14.78447         0.013241      0.001329     -0.029097
      8.71386      7.05654      4.83489         0.008004      0.013758     -0.178741
 -----------------------------------------------------------------------------------
    total drift:                                0.123432      0.064391     -0.012572


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -996.19588327 eV

  energy  without entropy=     -996.19588327  energy(sigma->0) =     -996.19588327
 
 d Force =-0.8137929E-02[-0.274E-01, 0.111E-01]  d Energy =-0.7841050E-02-0.297E-03
 d Force =-0.3632861E+01[-0.373E+01,-0.354E+01]  d Ewald  =-0.3667474E+01 0.346E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.4782: real time      1.4817


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -1.01326      0.96313     -0.23003
      0.96330      0.33682     -1.22244
     -0.23002     -1.22243      0.51179
  FORCES: max atom, RMS     0.530915    0.156453
  FORCE total and by dimension    1.625908    0.506524
  Stress total and by dimension    2.520349    1.222445
 Steepest descent step on ions:
 trial-energy change:    0.007841  1 .order    0.008337   -0.011204    0.027879
  (g-gl).g = 0.112E-01      g.g   = 0.112E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.111E-01   g(Stress)= 0.903E-04 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.30276  (harmonic =   0.28667) maximal distance =0.00166432
 next E    =  -996.205434   (d E  =  -0.00171)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0181: real time      0.0184
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      41313.72 KBytes
  max/ min on nodes  :       1539.97        911.38

    ORTHCH:  cpu time      0.1556: real time      0.1560
    POTLOK:  cpu time      1.5125: real time      1.5161
    EDDIAG:  cpu time      0.4952: real time      0.4963
    CHARGE:  cpu time      0.1412: real time      0.1416
     LOOP+:  cpu time    277.2069: real time    277.9479


--------------------------------------- Ionic step        3  -------------------------------------------




--------------------------------------- Iteration      3(   1)  ---------------------------------------


    POTLOK:  cpu time      0.5409: real time      0.5421
    SETDIJ:  cpu time      1.0081: real time      1.0105
    TRIAL :  cpu time      1.8248: real time      1.8294
    CORREC:  cpu time      2.3468: real time      2.3526
    CHARGE:  cpu time      0.1362: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      5.8637: real time      5.8781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1809329E+00  (-0.1441784E+00)
 number of electron     719.9999646 magnetization       0.0000000
 augmentation part      132.8295267 magnetization      -0.0000578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56056.92243624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.29995887
  PAW double counting   =     74476.72519710   -79792.55214705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17000.96292318
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.01495034 eV

  energy without entropy =     -996.01495034  energy(sigma->0) =     -996.01495034


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4610: real time      0.4621
    SETDIJ:  cpu time      1.0087: real time      1.0111
    TRIAL :  cpu time      1.7408: real time      1.7452
    CORREC:  cpu time      2.3036: real time      2.3093
    CHARGE:  cpu time      0.1473: real time      0.1477
    --------------------------------------------
      LOOP:  cpu time      5.6627: real time      5.6767

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1445595E+00  (-0.2211911E-01)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7405811 magnetization       0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56053.00037009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22472947
  PAW double counting   =     74470.10178400   -79788.17141276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17002.71164063
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.15950985 eV

  energy without entropy =     -996.15950985  energy(sigma->0) =     -996.15950985


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4720: real time      0.4731
    SETDIJ:  cpu time      1.0177: real time      1.0201
    TRIAL :  cpu time      1.9134: real time      1.9182
    CORREC:  cpu time      2.3362: real time      2.3419
    CHARGE:  cpu time      0.1358: real time      0.1361
    --------------------------------------------
      LOOP:  cpu time      5.8761: real time      5.8908

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2130269E-01  (-0.1258105E-01)
 number of electron     719.9999646 magnetization       0.0000000
 augmentation part      132.8387663 magnetization       0.0001657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56052.41163533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.21693549
  PAW double counting   =     74472.16409624   -79785.73954352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.80806557
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.18081254 eV

  energy without entropy =     -996.18081254  energy(sigma->0) =     -996.18081254


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4972: real time      0.4984
    SETDIJ:  cpu time      1.0044: real time      1.0068
    TRIAL :  cpu time      1.8024: real time      1.8070
    CORREC:  cpu time      2.3557: real time      2.3616
    CHARGE:  cpu time      0.1479: real time      0.1483
    --------------------------------------------
      LOOP:  cpu time      5.8087: real time      5.8234

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1328083E-01  (-0.5612623E-02)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7739055 magnetization      -0.0000593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56052.44359458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.23228588
  PAW double counting   =     74472.17148438   -79790.30114988
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17003.25051933
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19409337 eV

  energy without entropy =     -996.19409337  energy(sigma->0) =     -996.19409337


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4592: real time      0.4603
    SETDIJ:  cpu time      1.0163: real time      1.0186
    TRIAL :  cpu time      1.7588: real time      1.7632
    CORREC:  cpu time      2.3499: real time      2.3557
    CHARGE:  cpu time      0.1707: real time      0.1711
    --------------------------------------------
      LOOP:  cpu time      5.7559: real time      5.7702

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4946891E-02  (-0.3017738E-02)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.8003570 magnetization      -0.0000733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56053.21108563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.27973854
  PAW double counting   =     74474.50380073   -79789.68310667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.48578739
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19904026 eV

  energy without entropy =     -996.19904026  energy(sigma->0) =     -996.19904026


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5495: real time      0.5508
    SETDIJ:  cpu time      1.0671: real time      1.0696
    TRIAL :  cpu time      1.7555: real time      1.7600
    CORREC:  cpu time      2.3293: real time      2.3350
    CHARGE:  cpu time      0.1356: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time      5.8379: real time      5.8527

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3305576E-02  (-0.1293643E-02)
 number of electron     719.9999646 magnetization       0.0000000
 augmentation part      132.7996256 magnetization       0.0000128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56052.97753587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26748878
  PAW double counting   =     74474.34757850   -79790.67320669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.56407072
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20234584 eV

  energy without entropy =     -996.20234584  energy(sigma->0) =     -996.20234584


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4663: real time      0.4674
    SETDIJ:  cpu time      1.0034: real time      1.0057
    TRIAL :  cpu time      1.7588: real time      1.7633
    CORREC:  cpu time      2.3208: real time      2.3265
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      5.6884: real time      5.7024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1362722E-02  (-0.8381766E-03)
 number of electron     719.9999646 magnetization       0.0000000
 augmentation part      132.7899643 magnetization       0.0000274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56052.80416371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25804510
  PAW double counting   =     74473.96872920   -79790.23487793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.78884137
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20370856 eV

  energy without entropy =     -996.20370856  energy(sigma->0) =     -996.20370856


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5129: real time      0.5141
    SETDIJ:  cpu time      1.0014: real time      1.0038
    TRIAL :  cpu time      1.7797: real time      1.7841
    CORREC:  cpu time      2.3281: real time      2.3339
    CHARGE:  cpu time      0.1358: real time      0.1361
    --------------------------------------------
      LOOP:  cpu time      5.7586: real time      5.7732

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8068215E-03  (-0.4899000E-03)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7978346 magnetization      -0.0000190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56052.82881332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25804273
  PAW double counting   =     74473.62451703   -79789.48054246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.17511951
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20451538 eV

  energy without entropy =     -996.20451538  energy(sigma->0) =     -996.20451538


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4951: real time      0.4963
    SETDIJ:  cpu time      1.0088: real time      1.0112
    TRIAL :  cpu time      1.7554: real time      1.7599
    CORREC:  cpu time      2.3445: real time      2.3503
    CHARGE:  cpu time      0.1362: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      5.7411: real time      5.7554

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5176818E-03  (-0.2044630E-03)
 number of electron     719.9999646 magnetization       0.0000000
 augmentation part      132.7953196 magnetization      -0.0000263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56052.81927874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25532799
  PAW double counting   =     74473.19924839   -79789.43637086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.80136001
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20503306 eV

  energy without entropy =     -996.20503306  energy(sigma->0) =     -996.20503306


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4722: real time      0.4733
    SETDIJ:  cpu time      1.0050: real time      1.0074
    TRIAL :  cpu time      1.8067: real time      1.8113
    CORREC:  cpu time      2.3437: real time      2.3495
    CHARGE:  cpu time      0.1752: real time      0.1756
    --------------------------------------------
      LOOP:  cpu time      5.8042: real time      5.8185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1484945E-03  (-0.1261074E-03)
 number of electron     719.9999646 magnetization       0.0000000
 augmentation part      132.7943383 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56052.83742059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25509557
  PAW double counting   =     74473.20566283   -79789.30997033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.91594920
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20518156 eV

  energy without entropy =     -996.20518156  energy(sigma->0) =     -996.20518156


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4834: real time      0.4846
    SETDIJ:  cpu time      1.0060: real time      1.0084
    TRIAL :  cpu time      1.8338: real time      1.8384
    CORREC:  cpu time      2.4068: real time      2.4127
    CHARGE:  cpu time      0.1441: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time      5.8750: real time      5.8898

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1080165E-03  (-0.8388746E-04)
 number of electron     719.9999646 magnetization       0.0000000
 augmentation part      132.7966188 magnetization       0.0000212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56052.89879885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25789272
  PAW double counting   =     74473.32696353   -79789.38392889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.90481824
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20528957 eV

  energy without entropy =     -996.20528957  energy(sigma->0) =     -996.20528957


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4682: real time      0.4693
    SETDIJ:  cpu time      1.0114: real time      1.0138
    TRIAL :  cpu time      1.7533: real time      1.7577
    CORREC:  cpu time      2.2828: real time      2.2885
    CHARGE:  cpu time      0.1476: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      5.6642: real time      5.6786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1045483E-03  (-0.5238780E-04)
 number of electron     719.9999646 magnetization       0.0000000
 augmentation part      132.7955009 magnetization       0.0000074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56052.94341421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25996612
  PAW double counting   =     74473.47353280   -79789.64209939
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.75077960
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20539412 eV

  energy without entropy =     -996.20539412  energy(sigma->0) =     -996.20539412


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4625: real time      0.4636
    SETDIJ:  cpu time      1.0030: real time      1.0054
    TRIAL :  cpu time      1.7698: real time      1.7743
    CORREC:  cpu time      2.3306: real time      2.3364
    CHARGE:  cpu time      0.1436: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time      5.7110: real time      5.7252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5752631E-04  (-0.3482539E-04)
 number of electron     719.9999646 magnetization       0.0000000
 augmentation part      132.7946677 magnetization      -0.0000072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56052.95121802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25996433
  PAW double counting   =     74473.68430916   -79789.79869212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.79721516
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20545165 eV

  energy without entropy =     -996.20545165  energy(sigma->0) =     -996.20545165


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4761: real time      0.4772
    SETDIJ:  cpu time      1.0090: real time      1.0114
    TRIAL :  cpu time      1.7680: real time      1.7724
    CORREC:  cpu time      2.5073: real time      2.5135
    CHARGE:  cpu time      0.1626: real time      0.1630
    --------------------------------------------
      LOOP:  cpu time      5.9237: real time      5.9388

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3698650E-04  (-0.2788470E-04)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7960133 magnetization       0.0000116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56052.93310463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25875126
  PAW double counting   =     74473.80159170   -79789.87817783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.85194929
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20548863 eV

  energy without entropy =     -996.20548863  energy(sigma->0) =     -996.20548863


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4583: real time      0.4593
    SETDIJ:  cpu time      1.0067: real time      1.0091
    TRIAL :  cpu time      1.7350: real time      1.7393
    CORREC:  cpu time      2.3128: real time      2.3185
    CHARGE:  cpu time      0.1362: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      5.6498: real time      5.6641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3465411E-04  (-0.8618938E-05)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7954636 magnetization       0.0000090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56052.91401458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25785038
  PAW double counting   =     74473.81502736   -79789.96495994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.79682666
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20552329 eV

  energy without entropy =     -996.20552329  energy(sigma->0) =     -996.20552329


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4595: real time      0.4606
    SETDIJ:  cpu time      1.1023: real time      1.1049
    TRIAL :  cpu time      1.9298: real time      1.9346
    CORREC:  cpu time      2.3081: real time      2.3141
    CHARGE:  cpu time      0.1348: real time      0.1354
    --------------------------------------------
      LOOP:  cpu time      5.9358: real time      5.9512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1226144E-05  (-0.5081710E-05)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7949026 magnetization       0.0000038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56052.90801461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25773902
  PAW double counting   =     74473.82195823   -79789.94942954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.82517777
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20552452 eV

  energy without entropy =     -996.20552452  energy(sigma->0) =     -996.20552452


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4591
    SETDIJ:  cpu time      1.0022: real time      1.0048
    TRIAL :  cpu time      1.7536: real time      1.7586
    CORREC:  cpu time      2.3305: real time      2.3369
    CHARGE:  cpu time      0.1356: real time      0.1360
    --------------------------------------------
      LOOP:  cpu time      5.6811: real time      5.6966

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2842484E-05  (-0.6229223E-05)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7952882 magnetization       0.0000060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56052.90731992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25788642
  PAW double counting   =     74473.82172959   -79789.92311124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.85210668
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20552167 eV

  energy without entropy =     -996.20552167  energy(sigma->0) =     -996.20552167


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4770: real time      0.4784
    SETDIJ:  cpu time      1.0117: real time      1.0144
    TRIAL :  cpu time      1.9753: real time      1.9809
    CORREC:  cpu time      2.3308: real time      2.3371
    CHARGE:  cpu time      0.1350: real time      0.1353
    --------------------------------------------
      LOOP:  cpu time      5.9309: real time      5.9476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6085407E-05  (-0.2446046E-05)
 number of electron     719.9999646 magnetization       0.0000000
 augmentation part      132.7951374 magnetization       0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56052.90953047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25828676
  PAW double counting   =     74473.80108185   -79789.91937213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.83339393
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20552776 eV

  energy without entropy =     -996.20552776  energy(sigma->0) =     -996.20552776


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4720: real time      0.4734
    SETDIJ:  cpu time      0.9997: real time      1.0023
    TRIAL :  cpu time      1.7595: real time      1.7642
    CORREC:  cpu time      2.2971: real time      2.3036
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      5.6668: real time      5.6826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5267648E-06  (-0.9505074E-06)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7950040 magnetization       0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56052.91067941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25847848
  PAW double counting   =     74473.80293946   -79789.91339390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.84027201
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20552723 eV

  energy without entropy =     -996.20552723  energy(sigma->0) =     -996.20552723


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4559: real time      0.4570
    SETDIJ:  cpu time      1.0030: real time      1.0057
    TRIAL :  cpu time      1.7950: real time      1.8002
    CORREC:  cpu time      1.8872: real time      1.8921
    CHARGE:  cpu time      0.1351: real time      0.1354
    --------------------------------------------
      LOOP:  cpu time      5.2770: real time      5.2916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1272565E-06  ( 0.1692524E-05)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7951472 magnetization       0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56052.91098929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25849379
  PAW double counting   =     74473.81309997   -79789.91764994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.84588206
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20552736 eV

  energy without entropy =     -996.20552736  energy(sigma->0) =     -996.20552736


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4547: real time      0.4560
    SETDIJ:  cpu time      1.0050: real time      1.0076
    TRIAL :  cpu time      1.8440: real time      1.8492
    CORREC:  cpu time      2.4658: real time      2.4724
    CHARGE:  cpu time      0.1352: real time      0.1355
    --------------------------------------------
      LOOP:  cpu time      5.9054: real time      5.9219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3697307E-05  (-0.2439917E-06)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7950709 magnetization       0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56052.91020025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25846891
  PAW double counting   =     74473.82381427   -79789.93572876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.83928538
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20553106 eV

  energy without entropy =     -996.20553106  energy(sigma->0) =     -996.20553106


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4595
    SETDIJ:  cpu time      0.9985: real time      1.0011
    TRIAL :  cpu time      1.8183: real time      1.8232
    CORREC:  cpu time      2.3611: real time      2.3678
    CHARGE:  cpu time      0.1361: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      5.7734: real time      5.7895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5769834E-06  (-0.2285528E-06)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7950258 magnetization       0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56052.91003010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25845993
  PAW double counting   =     74473.82690416   -79789.93513191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.84313271
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20553048 eV

  energy without entropy =     -996.20553048  energy(sigma->0) =     -996.20553048


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4594: real time      0.4605
    SETDIJ:  cpu time      1.0011: real time      1.0038
    TRIAL :  cpu time      1.7641: real time      1.7692
    CORREC:  cpu time      2.3240: real time      2.3303
    CHARGE:  cpu time      0.1351: real time      0.1357
    --------------------------------------------
      LOOP:  cpu time      5.6849: real time      5.7007

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2197194E-06  (-0.1206854E-05)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7950540 magnetization       0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56052.90991393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25845938
  PAW double counting   =     74473.83018325   -79789.93629495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.84536416
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20553026 eV

  energy without entropy =     -996.20553026  energy(sigma->0) =     -996.20553026


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4689: real time      0.4700
    SETDIJ:  cpu time      1.0022: real time      1.0048
    TRIAL :  cpu time      1.8324: real time      1.8376
    CORREC:  cpu time      2.3138: real time      2.3201
    CHARGE:  cpu time      0.1361: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      5.7545: real time      5.7702

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1659515E-05  (-0.8994243E-07)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7950272 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56052.90922441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25847270
  PAW double counting   =     74473.84326718   -79789.95110944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.84433809
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20553192 eV

  energy without entropy =     -996.20553192  energy(sigma->0) =     -996.20553192


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  25)  ---------------------------------------


    POTLOK:  cpu time      0.5004: real time      0.5019
    SETDIJ:  cpu time      1.2975: real time      1.3008
    TRIAL :  cpu time      1.7806: real time      1.7857
    CORREC:  cpu time      2.3079: real time      2.3142
    CHARGE:  cpu time      0.1403: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      6.0276: real time      6.0444

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1961307E-06  (-0.1861122E-06)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7950113 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56052.90918443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25846942
  PAW double counting   =     74473.84458847   -79789.95117109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.84563425
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20553172 eV

  energy without entropy =     -996.20553172  energy(sigma->0) =     -996.20553172


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4630: real time      0.4644
    SETDIJ:  cpu time      1.0109: real time      1.0135
    TRIAL :  cpu time      1.8015: real time      1.8066
    CORREC:  cpu time      2.3147: real time      2.3206
    CHARGE:  cpu time      0.1390: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      5.7299: real time      5.7457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7524795E-07  ( 0.2357056E-06)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7950383 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56052.90907785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25846336
  PAW double counting   =     74473.84687717   -79789.95276007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.84643456
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20553180 eV

  energy without entropy =     -996.20553180  energy(sigma->0) =     -996.20553180


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4715: real time      0.4728
    SETDIJ:  cpu time      0.9991: real time      1.0018
    TRIAL :  cpu time      1.7973: real time      1.8021
    CORREC:  cpu time      2.3033: real time      2.3099
    CHARGE:  cpu time      0.1347: real time      0.1350
    --------------------------------------------
      LOOP:  cpu time      5.7070: real time      5.7228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7806229E-06  (-0.4538640E-07)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7950233 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56052.90906469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25846452
  PAW double counting   =     74473.84885640   -79789.95614217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.84504679
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20553258 eV

  energy without entropy =     -996.20553258  energy(sigma->0) =     -996.20553258


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4673: real time      0.4684
    SETDIJ:  cpu time      0.9986: real time      1.0012
    TRIAL :  cpu time      1.7659: real time      1.7709
    CORREC:  cpu time      2.3663: real time      2.3731
    CHARGE:  cpu time      0.1403: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      5.7395: real time      5.7556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1166045E-06  (-0.8591115E-07)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7950131 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56052.90908366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25846491
  PAW double counting   =     74473.84964216   -79789.95623093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.84572510
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20553246 eV

  energy without entropy =     -996.20553246  energy(sigma->0) =     -996.20553246


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4646: real time      0.4657
    SETDIJ:  cpu time      1.0062: real time      1.0088
    TRIAL :  cpu time      1.7910: real time      1.7961
    CORREC:  cpu time      1.8571: real time      1.8620
    CHARGE:  cpu time      0.1341: real time      0.1344
    --------------------------------------------
      LOOP:  cpu time      5.2541: real time      5.2682

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2386514E-08  ( 0.8779716E-06)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7950218 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56052.90910072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25846545
  PAW double counting   =     74473.85078458   -79789.95693049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.84615143
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20553246 eV

  energy without entropy =     -996.20553246  energy(sigma->0) =     -996.20553246


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4932: real time      0.4944
    SETDIJ:  cpu time      1.0099: real time      1.0125
    TRIAL :  cpu time      1.8379: real time      1.8431
    CORREC:  cpu time      2.2995: real time      2.3060
    CHARGE:  cpu time      0.1679: real time      0.1683
    --------------------------------------------
      LOOP:  cpu time      5.8092: real time      5.8256

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3343739E-06  (-0.5603827E-07)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7950131 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56052.90907625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25846405
  PAW double counting   =     74473.85218439   -79789.95880357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.84570157
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20553279 eV

  energy without entropy =     -996.20553279  energy(sigma->0) =     -996.20553279


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4799: real time      0.4811
    SETDIJ:  cpu time      1.0039: real time      1.0066
    TRIAL :  cpu time      1.7321: real time      1.7372
    CORREC:  cpu time      9.6271: real time      9.6537
    CHARGE:  cpu time      0.1364: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time     12.9803: real time     13.0165

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1623994E-07  (-0.1007503E-05)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7950391 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56052.90911338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25846557
  PAW double counting   =     74473.85294196   -79789.95917586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.84605121
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20553278 eV

  energy without entropy =     -996.20553278  energy(sigma->0) =     -996.20553278


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4678: real time      0.4689
    SETDIJ:  cpu time      0.9999: real time      1.0026
    TRIAL :  cpu time      1.7525: real time      1.7576
    CORREC:  cpu time      2.2942: real time      2.3004
    CHARGE:  cpu time      0.1385: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      5.6540: real time      5.6695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1217166E-05  (-0.2058332E-07)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7950257 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56052.90911831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25846277
  PAW double counting   =     74473.85961690   -79789.96739601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.84449949
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20553399 eV

  energy without entropy =     -996.20553399  energy(sigma->0) =     -996.20553399


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4982: real time      0.4997
    SETDIJ:  cpu time      1.0151: real time      1.0178
    TRIAL :  cpu time      1.8645: real time      1.8701
    CORREC:  cpu time      2.3333: real time      2.3397
    CHARGE:  cpu time      0.1353: real time      0.1356
    --------------------------------------------
      LOOP:  cpu time      5.8474: real time      5.8642

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1256849E-06  (-0.1638535E-07)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7950167 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56052.90915252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25846374
  PAW double counting   =     74473.85991426   -79789.96705798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.84510153
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20553387 eV

  energy without entropy =     -996.20553387  energy(sigma->0) =     -996.20553387


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4609: real time      0.4623
    SETDIJ:  cpu time      1.0042: real time      1.0068
    TRIAL :  cpu time      1.8131: real time      1.8183
    CORREC:  cpu time      2.3675: real time      2.3740
    EDDIAG:  cpu time      0.4594: real time      0.4605
    CHARGE:  cpu time      0.1384: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      6.2444: real time      6.2622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7593189E-07  (-0.2506771E-07)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7950095 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.15460264
  Ewald energy   TEWEN  =     -1483.44234847
  -Hartree energ DENC   =    -56052.90919343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25846519
  PAW double counting   =     74473.86011594   -79789.96683920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.84548244
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20553379 eV

  energy without entropy =     -996.20553379  energy(sigma->0) =     -996.20553379


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.0817


 average (electrostatic) potential at core
  the test charge radii are     0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1-105.8483       2-105.8450       3-105.8423       4-105.8562       5-105.8464
       6-105.8468       7-105.8351       8-105.8438       9-105.8415      10-105.8446
      11-105.8415      12-105.8457      13-105.8570      14-105.8427      15-105.8449
      16-105.8381      17-105.8428      18-105.8401      19 -85.0013      20 -85.0015
      21 -84.9966      22 -85.0040      23 -85.0022      24 -84.9979      25 -84.9979
      26 -84.9994      27 -84.9976      28 -84.9979      29 -85.0037      30 -84.9970
      31 -85.0001      32 -85.0013      33 -85.0011      34 -85.0017      35 -85.0009
      36 -84.9994      37-125.3035      38-125.2966      39-125.2960      40-125.2903
      41-125.2980      42-125.2994      43-125.2963      44-125.3073      45-125.3008
      46-125.2975      47-125.2981      48-125.2988      49-125.2973      50-125.3060
      51-125.2976      52-125.2977      53-125.3002      54-125.2989      55-125.2387
      56-125.2417      57-125.2412      58-125.2328      59-125.2342      60-125.2519
      61-125.2384      62-125.2392      63-125.2419      64-125.2359      65-125.2380
      66-125.2397      67-125.2413      68-125.2500      69-125.2408      70-125.2386
      71-125.2363      72-125.2428      73-125.2472      74-125.2445      75-125.2415
      76-125.2396      77-125.2410      78-125.2456      79-125.2431      80-125.2494
      81-125.2468      82-125.2449      83-125.2443      84-125.2489      85-125.2546
      86-125.2432      87-125.2463      88-125.2459      89-125.2553      90-125.2481
      91-125.2872      92-125.2931      93-125.2786      94-125.2838      95-125.2892
      96-125.2853      97-125.2892      98-125.2870      99-125.2887     100-125.2811
     101-125.2838     102-125.2840     103-125.2916     104-125.2966     105-125.2852
     106-125.2872     107-125.2877     108-125.2852
 
 
 
 E-fermi :  -2.7171     XC(G=0):  -6.1729     alpha+bet : -5.8258

 Fermi energy:        -2.7171319151

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -106.6816      1.00000
      2    -106.6810      1.00000
      3    -106.6729      1.00000
      4    -106.6716      1.00000
      5    -106.6712      1.00000
      6    -106.6705      1.00000
      7    -106.6697      1.00000
      8    -106.6696      1.00000
      9    -106.6693      1.00000
     10    -106.6685      1.00000
     11    -106.6677      1.00000
     12    -106.6673      1.00000
     13    -106.6669      1.00000
     14    -106.6663      1.00000
     15    -106.6661      1.00000
     16    -106.6649      1.00000
     17    -106.6629      1.00000
     18    -106.6598      1.00000
     19     -66.4234      1.00000
     20     -66.4228      1.00000
     21     -66.4148      1.00000
     22     -66.4133      1.00000
     23     -66.4130      1.00000
     24     -66.4124      1.00000
     25     -66.4115      1.00000
     26     -66.4115      1.00000
     27     -66.4110      1.00000
     28     -66.4105      1.00000
     29     -66.4104      1.00000
     30     -66.4099      1.00000
     31     -66.4094      1.00000
     32     -66.4091      1.00000
     33     -66.4087      1.00000
     34     -66.4082      1.00000
     35     -66.4079      1.00000
     36     -66.4068      1.00000
     37     -66.4048      1.00000
     38     -66.4019      1.00000
     39     -66.4016      1.00000
     40     -66.4004      1.00000
     41     -66.4002      1.00000
     42     -66.3993      1.00000
     43     -66.3988      1.00000
     44     -66.3984      1.00000
     45     -66.3983      1.00000
     46     -66.3979      1.00000
     47     -66.3974      1.00000
     48     -66.3973      1.00000
     49     -66.3965      1.00000
     50     -66.3962      1.00000
     51     -66.3959      1.00000
     52     -66.3951      1.00000
     53     -66.3950      1.00000
     54     -66.3938      1.00000
     55     -66.3917      1.00000
     56     -66.3891      1.00000
     57     -66.3888      1.00000
     58     -66.3880      1.00000
     59     -66.3875      1.00000
     60     -66.3869      1.00000
     61     -66.3860      1.00000
     62     -66.3859      1.00000
     63     -66.3856      1.00000
     64     -66.3848      1.00000
     65     -66.3840      1.00000
     66     -66.3836      1.00000
     67     -66.3832      1.00000
     68     -66.3827      1.00000
     69     -66.3824      1.00000
     70     -66.3812      1.00000
     71     -66.3792      1.00000
     72     -66.3760      1.00000
     73     -24.4348      1.00000
     74     -24.3420      1.00000
     75     -24.3407      1.00000
     76     -24.3102      1.00000
     77     -24.3099      1.00000
     78     -24.3084      1.00000
     79     -24.3074      1.00000
     80     -24.2455      1.00000
     81     -24.2450      1.00000
     82     -24.2183      1.00000
     83     -24.2175      1.00000
     84     -24.2031      1.00000
     85     -24.2020      1.00000
     86     -24.1933      1.00000
     87     -24.1927      1.00000
     88     -24.1915      1.00000
     89     -24.1907      1.00000
     90     -24.1711      1.00000
     91     -22.1224      1.00000
     92     -22.1204      1.00000
     93     -22.1182      1.00000
     94     -22.1174      1.00000
     95     -22.1166      1.00000
     96     -22.1144      1.00000
     97     -22.1131      1.00000
     98     -22.1009      1.00000
     99     -22.1001      1.00000
    100     -22.0608      1.00000
    101     -22.0593      1.00000
    102     -21.9705      1.00000
    103     -21.9690      1.00000
    104     -21.9676      1.00000
    105     -21.9660      1.00000
    106     -21.8953      1.00000
    107     -21.8939      1.00000
    108     -21.7689      1.00000
    109     -21.7619      1.00000
    110     -21.7597      1.00000
    111     -21.7543      1.00000
    112     -21.7523      1.00000
    113     -21.7500      1.00000
    114     -21.7495      1.00000
    115     -21.7484      1.00000
    116     -21.7476      1.00000
    117     -21.7426      1.00000
    118     -21.7414      1.00000
    119     -21.7389      1.00000
    120     -21.7379      1.00000
    121     -21.7367      1.00000
    122     -21.7362      1.00000
    123     -21.7357      1.00000
    124     -21.7350      1.00000
    125     -21.7333      1.00000
    126     -21.7332      1.00000
    127     -21.7318      1.00000
    128     -21.7312      1.00000
    129     -21.7305      1.00000
    130     -21.7291      1.00000
    131     -21.7276      1.00000
    132     -21.7254      1.00000
    133     -21.7244      1.00000
    134     -21.7232      1.00000
    135     -21.7217      1.00000
    136     -21.7156      1.00000
    137     -21.7153      1.00000
    138     -21.7142      1.00000
    139     -21.7126      1.00000
    140     -21.7120      1.00000
    141     -21.7107      1.00000
    142     -21.7104      1.00000
    143     -21.7091      1.00000
    144     -21.7079      1.00000
    145     -12.6297      1.00000
    146     -12.1555      1.00000
    147     -12.1543      1.00000
    148     -11.9268      1.00000
    149     -11.9264      1.00000
    150     -11.9248      1.00000
    151     -11.9234      1.00000
    152     -11.6540      1.00000
    153     -11.6535      1.00000
    154     -11.3948      1.00000
    155     -11.3937      1.00000
    156     -11.3771      1.00000
    157     -11.3767      1.00000
    158     -11.3756      1.00000
    159     -11.3750      1.00000
    160     -11.3369      1.00000
    161     -11.3341      1.00000
    162     -11.3332      1.00000
    163     -10.2333      1.00000
    164     -10.0307      1.00000
    165     -10.0290      1.00000
    166     -10.0285      1.00000
    167     -10.0265      1.00000
    168      -9.9955      1.00000
    169      -9.9943      1.00000
    170      -9.7831      1.00000
    171      -9.7813      1.00000
    172      -9.6030      1.00000
    173      -9.6025      1.00000
    174      -9.1671      1.00000
    175      -9.1665      1.00000
    176      -9.1663      1.00000
    177      -9.1658      1.00000
    178      -9.0844      1.00000
    179      -9.0841      1.00000
    180      -8.9596      1.00000
    181      -8.9585      1.00000
    182      -8.9575      1.00000
    183      -8.9557      1.00000
    184      -8.9254      1.00000
    185      -8.8731      1.00000
    186      -8.8711      1.00000
    187      -8.8214      1.00000
    188      -8.8205      1.00000
    189      -8.7794      1.00000
    190      -8.7776      1.00000
    191      -8.7756      1.00000
    192      -8.7749      1.00000
    193      -8.7745      1.00000
    194      -8.7741      1.00000
    195      -8.6377      1.00000
    196      -8.5913      1.00000
    197      -8.5906      1.00000
    198      -8.5784      1.00000
    199      -8.5780      1.00000
    200      -8.5777      1.00000
    201      -8.5758      1.00000
    202      -8.5375      1.00000
    203      -8.5197      1.00000
    204      -8.5177      1.00000
    205      -8.4818      1.00000
    206      -8.4814      1.00000
    207      -8.4766      1.00000
    208      -8.4755      1.00000
    209      -8.4220      1.00000
    210      -8.2632      1.00000
    211      -8.2628      1.00000
    212      -8.2612      1.00000
    213      -8.2595      1.00000
    214      -8.1168      1.00000
    215      -8.1152      1.00000
    216      -8.0469      1.00000
    217      -6.4640      1.00000
    218      -6.4623      1.00000
    219      -6.4513      1.00000
    220      -6.4222      1.00000
    221      -6.4210      1.00000
    222      -6.3924      1.00000
    223      -6.3918      1.00000
    224      -6.3912      1.00000
    225      -6.3902      1.00000
    226      -6.3516      1.00000
    227      -6.3513      1.00000
    228      -6.3252      1.00000
    229      -6.3234      1.00000
    230      -6.2730      1.00000
    231      -6.2460      1.00000
    232      -6.2453      1.00000
    233      -6.2434      1.00000
    234      -6.2426      1.00000
    235      -6.1871      1.00000
    236      -6.1212      1.00000
    237      -6.1203      1.00000
    238      -6.1200      1.00000
    239      -6.1190      1.00000
    240      -6.0168      1.00000
    241      -6.0153      1.00000
    242      -6.0124      1.00000
    243      -6.0103      1.00000
    244      -5.6499      1.00000
    245      -5.6483      1.00000
    246      -5.6228      1.00000
    247      -5.5952      1.00000
    248      -5.5932      1.00000
    249      -5.5370      1.00000
    250      -5.4745      1.00000
    251      -5.4721      1.00000
    252      -5.4623      1.00000
    253      -5.4619      1.00000
    254      -5.4276      1.00000
    255      -5.4273      1.00000
    256      -5.4256      1.00000
    257      -5.4250      1.00000
    258      -5.3801      1.00000
    259      -5.3789      1.00000
    260      -5.2285      1.00000
    261      -5.2266      1.00000
    262      -5.2172      1.00000
    263      -5.1916      1.00000
    264      -5.1911      1.00000
    265      -5.1903      1.00000
    266      -5.1892      1.00000
    267      -5.1539      1.00000
    268      -5.1536      1.00000
    269      -5.1190      1.00000
    270      -5.1179      1.00000
    271      -5.1166      1.00000
    272      -5.1155      1.00000
    273      -5.0924      1.00000
    274      -5.0827      1.00000
    275      -5.0819      1.00000
    276      -5.0805      1.00000
    277      -5.0801      1.00000
    278      -5.0781      1.00000
    279      -5.0765      1.00000
    280      -5.0724      1.00000
    281      -5.0709      1.00000
    282      -5.0491      1.00000
    283      -5.0478      1.00000
    284      -5.0464      1.00000
    285      -5.0459      1.00000
    286      -5.0455      1.00000
    287      -5.0442      1.00000
    288      -5.0002      1.00000
    289      -4.9978      1.00000
    290      -4.9960      1.00000
    291      -4.9954      1.00000
    292      -4.9952      1.00000
    293      -4.9940      1.00000
    294      -4.9828      1.00000
    295      -4.9448      1.00000
    296      -4.9433      1.00000
    297      -4.9298      1.00000
    298      -4.9238      1.00000
    299      -4.9220      1.00000
    300      -4.8672      1.00000
    301      -4.8669      1.00000
    302      -4.8324      1.00000
    303      -4.8312      1.00000
    304      -4.8304      1.00000
    305      -4.8295      1.00000
    306      -4.7425      1.00000
    307      -4.0222      1.00000
    308      -4.0220      1.00000
    309      -4.0212      1.00000
    310      -4.0208      1.00000
    311      -4.0060      1.00000
    312      -4.0055      1.00000
    313      -3.9898      1.00000
    314      -3.9761      1.00000
    315      -3.9755      1.00000
    316      -3.9518      1.00000
    317      -3.9509      1.00000
    318      -3.9187      1.00000
    319      -3.9187      1.00000
    320      -3.9183      1.00000
    321      -3.9176      1.00000
    322      -3.9176      1.00000
    323      -3.9170      1.00000
    324      -3.8971      1.00000
    325      -3.8642      1.00000
    326      -3.8625      1.00000
    327      -3.8615      1.00000
    328      -3.8363      1.00000
    329      -3.8359      1.00000
    330      -3.8233      1.00000
    331      -3.8223      1.00000
    332      -3.8215      1.00000
    333      -3.8203      1.00000
    334      -3.6521      1.00000
    335      -3.4772      1.00000
    336      -3.4767      1.00000
    337      -3.4762      1.00000
    338      -3.4754      1.00000
    339      -3.4628      1.00000
    340      -3.4618      1.00000
    341      -3.3641      1.00000
    342      -3.3630      1.00000
    343      -3.3623      1.00000
    344      -3.3608      1.00000
    345      -3.2903      1.00000
    346      -3.2887      1.00000
    347      -3.2754      1.00000
    348      -3.2752      1.00000
    349      -3.2735      1.00000
    350      -3.2731      1.00000
    351      -3.2628      1.00000
    352      -3.2623      1.00000
    353      -3.1655      1.00000
    354      -3.1635      1.00000
    355      -3.1626      1.00000
    356      -3.1553      1.00000
    357      -3.1542      1.00000
    358      -3.1404      1.00000
    359      -3.1372      1.00000
    360      -3.1354      1.00000
    361       3.3035      0.00000
    362       4.0620      0.00000
    363       4.0640      0.00000
    364       4.7037      0.00000
    365       4.7044      0.00000
    366       4.7058      0.00000
    367       4.7072      0.00000
    368       4.9289      0.00000
    369       4.9299      0.00000
    370       5.1560      0.00000
    371       5.4833      0.00000
    372       5.4843      0.00000
    373       5.5031      0.00000
    374       5.5043      0.00000
    375       5.5384      0.00000
    376       5.5396      0.00000
    377       5.5961      0.00000
    378       5.5969      0.00000
    379       5.5981      0.00000
    380       5.5996      0.00000
    381       5.6337      0.00000
    382       6.3416      0.00000
    383       6.3417      0.00000
    384       6.3647      0.00000
    385       6.3663      0.00000
    386       6.4150      0.00000
    387       6.4336      0.00000
    388       6.6957      0.00000
    389       6.6972      0.00000
    390       6.7236      0.00000
    391       6.7254      0.00000
    392       6.7643      0.00000
    393       6.7652      0.00000
    394       6.7658      0.00000
    395       6.7670      0.00000
    396       6.8443      0.00000
    397       6.8447      0.00000
    398       6.8896      0.00000
    399       6.8908      0.00000
    400       6.8931      0.00000
    401       6.8943      0.00000
    402       6.8962      0.00000
    403       6.8969      0.00000
    404       6.9173      0.00000
    405       6.9863      0.00000
    406       6.9878      0.00000
    407       6.9884      0.00000
    408       6.9891      0.00000
    409       7.0222      0.00000
    410       7.0313      0.00000
    411       7.1839      0.00000
    412       7.2094      0.00000
    413       7.2101      0.00000
    414       7.2232      0.00000
    415       7.2243      0.00000
    416       7.3918      0.00000
    417       7.3922      0.00000
    418       7.3973      0.00000
    419       7.4005      0.00000
    420       7.4305      0.00000
    421       7.4316      0.00000
    422       7.4366      0.00000
    423       7.5070      0.00000
    424       7.5073      0.00000
    425       7.5081      0.00000
    426       7.5085      0.00000
    427       7.5095      0.00000
    428       7.5099      0.00000
    429       7.6024      0.00000
    430       7.6064      0.00000
    431       7.6570      0.00000
    432       7.7321      0.00000
    433       7.7324      0.00000
    434       7.7334      0.00000
    435       7.7343      0.00000
    436       7.8315      0.00000
    437       7.8363      0.00000
    438       7.8479      0.00000
    439       7.8490      0.00000
    440       7.8947      0.00000
    441       7.8963      0.00000
    442       7.8972      0.00000
    443       7.8984      0.00000
    444       8.0185      0.00000
    445       8.0191      0.00000
    446       8.0807      0.00000
    447       8.1502      0.00000
    448       8.1512      0.00000
    449       8.1515      0.00000
    450       8.1520      0.00000
    451       8.1773      0.00000
    452       8.2910      0.00000
    453       8.2921      0.00000
    454       8.2923      0.00000
    455       8.2926      0.00000
    456       8.3378      0.00000
    457       8.3382      0.00000
    458       8.3660      0.00000
    459       8.3672      0.00000
    460       8.4101      0.00000
    461       8.4960      0.00000
    462       8.4987      0.00000
    463       8.6511      0.00000
    464       8.6529      0.00000
    465       8.6558      0.00000
    466       8.6563      0.00000
    467       8.6577      0.00000
    468       8.6579      0.00000
    469       8.7688      0.00000
    470       8.7702      0.00000
    471       8.7714      0.00000
    472       8.7723      0.00000
    473       8.7802      0.00000
    474       8.7807      0.00000
    475       8.9126      0.00000
    476       8.9142      0.00000
    477       8.9343      0.00000
    478       8.9369      0.00000
    479       8.9419      0.00000
    480       8.9432      0.00000
    481       8.9895      0.00000
    482       9.0289      0.00000
    483       9.0497      0.00000
    484       9.0502      0.00000
    485       9.0528      0.00000
    486       9.0571      0.00000
    487       9.1028      0.00000
    488       9.1272      0.00000
    489       9.1803      0.00000
    490       9.2316      0.00000
 Fermi energy:        -2.7171319151

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -106.6816      1.00000
      2    -106.6810      1.00000
      3    -106.6729      1.00000
      4    -106.6716      1.00000
      5    -106.6712      1.00000
      6    -106.6705      1.00000
      7    -106.6697      1.00000
      8    -106.6696      1.00000
      9    -106.6693      1.00000
     10    -106.6685      1.00000
     11    -106.6677      1.00000
     12    -106.6673      1.00000
     13    -106.6669      1.00000
     14    -106.6663      1.00000
     15    -106.6661      1.00000
     16    -106.6649      1.00000
     17    -106.6629      1.00000
     18    -106.6598      1.00000
     19     -66.4234      1.00000
     20     -66.4228      1.00000
     21     -66.4148      1.00000
     22     -66.4133      1.00000
     23     -66.4130      1.00000
     24     -66.4124      1.00000
     25     -66.4115      1.00000
     26     -66.4115      1.00000
     27     -66.4110      1.00000
     28     -66.4105      1.00000
     29     -66.4104      1.00000
     30     -66.4099      1.00000
     31     -66.4094      1.00000
     32     -66.4091      1.00000
     33     -66.4087      1.00000
     34     -66.4082      1.00000
     35     -66.4079      1.00000
     36     -66.4068      1.00000
     37     -66.4048      1.00000
     38     -66.4019      1.00000
     39     -66.4016      1.00000
     40     -66.4004      1.00000
     41     -66.4002      1.00000
     42     -66.3993      1.00000
     43     -66.3988      1.00000
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     46     -66.3979      1.00000
     47     -66.3974      1.00000
     48     -66.3973      1.00000
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     51     -66.3959      1.00000
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     53     -66.3950      1.00000
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     55     -66.3917      1.00000
     56     -66.3891      1.00000
     57     -66.3888      1.00000
     58     -66.3880      1.00000
     59     -66.3875      1.00000
     60     -66.3869      1.00000
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     63     -66.3856      1.00000
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     67     -66.3832      1.00000
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     87     -24.1927      1.00000
     88     -24.1915      1.00000
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    220      -6.4222      1.00000
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    222      -6.3924      1.00000
    223      -6.3918      1.00000
    224      -6.3912      1.00000
    225      -6.3902      1.00000
    226      -6.3516      1.00000
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    228      -6.3252      1.00000
    229      -6.3234      1.00000
    230      -6.2730      1.00000
    231      -6.2460      1.00000
    232      -6.2453      1.00000
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    234      -6.2426      1.00000
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    236      -6.1212      1.00000
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    240      -6.0168      1.00000
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    246      -5.6228      1.00000
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    250      -5.4745      1.00000
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    254      -5.4276      1.00000
    255      -5.4273      1.00000
    256      -5.4256      1.00000
    257      -5.4250      1.00000
    258      -5.3801      1.00000
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    260      -5.2285      1.00000
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    262      -5.2172      1.00000
    263      -5.1916      1.00000
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    266      -5.1892      1.00000
    267      -5.1539      1.00000
    268      -5.1536      1.00000
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    278      -5.0781      1.00000
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    280      -5.0724      1.00000
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    282      -5.0491      1.00000
    283      -5.0478      1.00000
    284      -5.0464      1.00000
    285      -5.0459      1.00000
    286      -5.0455      1.00000
    287      -5.0442      1.00000
    288      -5.0002      1.00000
    289      -4.9978      1.00000
    290      -4.9960      1.00000
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    292      -4.9952      1.00000
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    300      -4.8672      1.00000
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    304      -4.8304      1.00000
    305      -4.8295      1.00000
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    310      -4.0208      1.00000
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    313      -3.9898      1.00000
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    360      -3.1354      1.00000
    361       3.3035      0.00000
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    483       9.0502      0.00000
    484       9.0515      0.00000
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    490       9.2282      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-68.708  69.202  19.255  -0.008   0.006  -0.006   0.008  -0.006
 69.202 -69.736 -18.934   0.008  -0.006   0.006  -0.008   0.006
 19.255 -18.934   6.186   0.002  -0.001   0.001  -0.002   0.001
 -0.008   0.008   0.002 -66.410   0.002  -0.004  67.088  -0.002
  0.006  -0.006  -0.001   0.002 -66.414  -0.006  -0.002  67.091
 -0.006   0.006   0.001  -0.004  -0.006 -66.418   0.004   0.006
  0.008  -0.008  -0.002  67.088  -0.002   0.004 -68.050   0.002
 -0.006   0.006   0.001  -0.002  67.091   0.006   0.002 -68.053
  0.006  -0.006  -0.001   0.004   0.006  67.095  -0.004  -0.006
  0.001  -0.001   0.000   4.198  -0.000   0.000  -4.226   0.000
 -0.001   0.001  -0.000  -0.000   4.199   0.001   0.000  -4.227
  0.001  -0.001   0.000   0.000   0.001   4.199  -0.000  -0.001
 -0.001   0.002   0.004  -0.003   0.000  -0.002   0.007  -0.001
  0.000  -0.000  -0.001   0.000  -0.001   0.000   0.001   0.002
  0.000  -0.000  -0.001   0.001   0.003   0.002  -0.000  -0.007
 -0.001   0.002   0.005   0.000   0.001  -0.001  -0.001  -0.003
 -0.001   0.001   0.003   0.000  -0.000   0.000   0.002   0.001
  0.003  -0.003  -0.003   0.020  -0.003   0.011  -0.022   0.003
 -0.001   0.002   0.001   0.004   0.005  -0.003  -0.005  -0.005
 -0.001   0.001   0.000  -0.002  -0.019  -0.012   0.002   0.021
  0.005  -0.005  -0.004  -0.003  -0.009   0.008   0.003   0.010
  0.003  -0.004  -0.003   0.003   0.002  -0.008  -0.004  -0.002
 pseudopotential strength for first ion, spin component:           2
-68.708  69.202  19.255  -0.008   0.006  -0.006   0.008  -0.006
 69.202 -69.736 -18.934   0.008  -0.006   0.006  -0.008   0.006
 19.255 -18.934   6.186   0.002  -0.001   0.001  -0.002   0.001
 -0.008   0.008   0.002 -66.410   0.002  -0.004  67.088  -0.002
  0.006  -0.006  -0.001   0.002 -66.414  -0.006  -0.002  67.091
 -0.006   0.006   0.001  -0.004  -0.006 -66.418   0.004   0.006
  0.008  -0.008  -0.002  67.088  -0.002   0.004 -68.050   0.002
 -0.006   0.006   0.001  -0.002  67.091   0.006   0.002 -68.053
  0.006  -0.006  -0.001   0.004   0.006  67.095  -0.004  -0.006
  0.001  -0.001   0.000   4.198  -0.000   0.000  -4.226   0.000
 -0.001   0.001  -0.000  -0.000   4.199   0.001   0.000  -4.227
  0.001  -0.001   0.000   0.000   0.001   4.199  -0.000  -0.001
 -0.001   0.002   0.004  -0.003   0.000  -0.002   0.007  -0.001
  0.000  -0.000  -0.001   0.000  -0.001   0.000   0.001   0.002
  0.000  -0.000  -0.001   0.001   0.003   0.002  -0.000  -0.007
 -0.001   0.002   0.005   0.000   0.001  -0.001  -0.001  -0.003
 -0.001   0.001   0.003   0.000  -0.000   0.000   0.002   0.001
  0.003  -0.003  -0.003   0.020  -0.003   0.011  -0.022   0.003
 -0.001   0.002   0.001   0.004   0.005  -0.003  -0.005  -0.005
 -0.001   0.001   0.000  -0.002  -0.019  -0.012   0.002   0.021
  0.005  -0.005  -0.004  -0.003  -0.009   0.008   0.003   0.010
  0.003  -0.004  -0.003   0.003   0.002  -0.008  -0.004  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.650   1.494   0.964   0.029  -0.010   0.021   0.031  -0.022   0.023   0.012  -0.009   0.010  -0.007  -0.004   0.001  -0.005
  1.494   2.359   0.866   0.032  -0.016   0.023   0.033  -0.028   0.025   0.012  -0.007   0.009  -0.008  -0.004   0.001  -0.005
  0.964   0.866   0.528  -0.004   0.003  -0.004  -0.004   0.005  -0.004  -0.012   0.011  -0.009  -0.008   0.003  -0.000  -0.009
  0.029   0.032  -0.004   3.288  -0.010  -0.025   1.251  -0.012  -0.020   0.664   0.001  -0.013  -0.157  -0.072  -0.006   0.020
 -0.010  -0.016   0.003  -0.010   3.297  -0.022  -0.012   1.261  -0.017   0.001   0.661  -0.014   0.020  -0.005   0.153   0.109
  0.021   0.023  -0.004  -0.025  -0.022   3.275  -0.020  -0.017   1.248  -0.013  -0.014   0.652  -0.068   0.021   0.093  -0.107
  0.031   0.033  -0.004   1.251  -0.012  -0.020   1.213  -0.014  -0.015   0.707   0.001  -0.015  -0.159  -0.073  -0.007   0.020
 -0.022  -0.028   0.005  -0.012   1.261  -0.017  -0.014   1.224  -0.011   0.001   0.703  -0.016   0.021  -0.005   0.155   0.110
  0.023   0.025  -0.004  -0.020  -0.017   1.248  -0.015  -0.011   1.220  -0.015  -0.016   0.692  -0.069   0.021   0.094  -0.109
  0.012   0.012  -0.012   0.664   0.001  -0.013   0.707   0.001  -0.015   0.487   0.010  -0.017  -0.090  -0.037  -0.004   0.012
 -0.009  -0.007   0.011   0.001   0.661  -0.014   0.001   0.703  -0.016   0.010   0.474  -0.022   0.014  -0.006   0.087   0.059
  0.010   0.009  -0.009  -0.013  -0.014   0.652  -0.015  -0.016   0.692  -0.017  -0.022   0.456  -0.039   0.014   0.053  -0.060
 -0.007  -0.008  -0.008  -0.157   0.020  -0.068  -0.159   0.021  -0.069  -0.090   0.014  -0.039   0.054   0.010  -0.003   0.007
 -0.004  -0.004   0.003  -0.072  -0.005   0.021  -0.073  -0.005   0.021  -0.037  -0.006   0.014   0.010   0.028   0.001  -0.004
  0.001   0.001  -0.000  -0.006   0.153   0.093  -0.007   0.155   0.094  -0.004   0.087   0.053  -0.003   0.001   0.058   0.006
 -0.005  -0.005  -0.009   0.020   0.109  -0.107   0.020   0.110  -0.109   0.012   0.059  -0.060   0.007  -0.004   0.006   0.045
  0.001   0.001  -0.005  -0.075  -0.016   0.105  -0.076  -0.017   0.107  -0.040  -0.009   0.060   0.003   0.007   0.009  -0.015
 -0.000  -0.000  -0.000  -0.009   0.001  -0.004  -0.008   0.001  -0.004  -0.004   0.001  -0.002   0.002   0.001  -0.000   0.000
 -0.000  -0.000  -0.000  -0.004  -0.000   0.001  -0.004  -0.000   0.001  -0.002  -0.000   0.001   0.001   0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.009   0.005  -0.000   0.008   0.005  -0.000   0.004   0.002  -0.000   0.000   0.002   0.000
 -0.000  -0.000  -0.000   0.001   0.006  -0.006   0.001   0.006  -0.006   0.001   0.003  -0.003   0.000  -0.000   0.000   0.002
  0.000   0.000  -0.000  -0.004  -0.001   0.006  -0.004  -0.001   0.006  -0.002  -0.000   0.003   0.000   0.000   0.000  -0.001
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0044: real time      0.0044
    FORNL :  cpu time      0.2079: real time      0.2084
    STRESS:  cpu time      2.5227: real time      2.5293
    FORCOR:  cpu time      0.4377: real time      0.4390
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   673.15460   673.15460   673.15460
  Ewald    -357.40512  -354.69050  -771.63463    -0.41883    -1.02298     3.44036
  Hartree 18842.15196 18843.46781 18367.28948    -1.21580    -0.12954     2.72483
  E(xc)   -4094.60816 -4094.60305 -4094.30029     0.00889     0.00510    -0.00067
  Local  -34362.47975-34366.45285-33476.43799     1.67992     1.02723    -6.16311
  n-local  1801.98777  1802.08430  1800.71755     0.07215    -0.08395     0.00657
  augment  3908.69458  3908.74360  3909.12049     0.05028     0.00336     0.00849
  Kinetic 13588.34341 13588.38166 13592.25160     0.01404    -0.01399    -0.04368
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16070     0.08556     0.16082     0.19064    -0.21477    -0.02721
  in kB      -0.10490     0.05585     0.10498     0.12445    -0.14020    -0.01776
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2454.39
      direct lattice vectors                 reciprocal lattice vectors
    13.780308577 -0.000590635  0.000648833     0.072569112  0.041908038 -0.000006060
    -6.891021597 11.932682615  0.000306749     0.000003592  0.083805527 -0.000003485
     0.000887978  0.000620684 14.926485259    -0.000003155 -0.000003544  0.066995008

  length of vectors
    13.780308605 13.779517159 14.926485298     0.083800714  0.083805527  0.066995009


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.206E+03 -.140E+03 0.159E+03   0.206E+03 0.139E+03 -.158E+03   0.522E+00 0.670E+00 -.440E+00
   0.224E+03 -.109E+03 0.158E+03   -.223E+03 0.109E+03 -.158E+03   -.875E+00 0.105E+00 -.432E+00
   -.180E+02 0.248E+03 0.158E+03   0.176E+02 -.248E+03 -.158E+03   0.324E+00 -.797E+00 -.436E+00
   -.224E+03 0.109E+03 -.158E+03   0.223E+03 -.109E+03 0.158E+03   0.826E+00 -.123E+00 0.425E+00
   0.179E+02 -.248E+03 -.159E+03   -.176E+02 0.248E+03 0.158E+03   -.341E+00 0.792E+00 0.456E+00
   0.206E+03 0.140E+03 -.158E+03   -.206E+03 -.139E+03 0.157E+03   -.505E+00 -.668E+00 0.417E+00
   -.181E+02 0.248E+03 0.158E+03   0.177E+02 -.247E+03 -.158E+03   0.354E+00 -.778E+00 -.457E+00
   -.206E+03 -.140E+03 0.158E+03   0.205E+03 0.139E+03 -.158E+03   0.482E+00 0.665E+00 -.443E+00
   -.206E+03 -.140E+03 0.158E+03   0.206E+03 0.139E+03 -.158E+03   0.516E+00 0.674E+00 -.433E+00
   -.182E+02 0.248E+03 0.159E+03   0.179E+02 -.247E+03 -.158E+03   0.348E+00 -.782E+00 -.439E+00
   -.224E+03 0.109E+03 -.158E+03   0.223E+03 -.109E+03 0.158E+03   0.846E+00 -.959E-01 0.420E+00
   -.224E+03 0.108E+03 -.158E+03   0.223E+03 -.108E+03 0.158E+03   0.836E+00 -.671E-01 0.441E+00
   0.224E+03 -.108E+03 0.158E+03   -.223E+03 0.108E+03 -.158E+03   -.861E+00 0.875E-01 -.439E+00
   0.223E+03 -.109E+03 0.158E+03   -.223E+03 0.109E+03 -.158E+03   -.844E+00 0.947E-01 -.416E+00
   0.179E+02 -.248E+03 -.159E+03   -.176E+02 0.247E+03 0.158E+03   -.326E+00 0.783E+00 0.441E+00
   0.206E+03 0.140E+03 -.159E+03   -.205E+03 -.139E+03 0.158E+03   -.500E+00 -.665E+00 0.447E+00
   0.184E+02 -.248E+03 -.159E+03   -.180E+02 0.247E+03 0.158E+03   -.352E+00 0.770E+00 0.448E+00
   0.206E+03 0.140E+03 -.158E+03   -.205E+03 -.139E+03 0.158E+03   -.509E+00 -.651E+00 0.444E+00
   -.148E+02 -.117E+03 -.821E+02   0.147E+02 0.117E+03 0.818E+02   0.102E+00 0.294E+00 0.307E+00
   -.147E+02 -.117E+03 -.820E+02   0.146E+02 0.117E+03 0.818E+02   0.115E+00 0.253E+00 0.332E+00
   0.109E+03 0.459E+02 -.818E+02   -.108E+03 -.458E+02 0.815E+02   -.295E+00 -.288E-01 0.267E+00
   0.109E+03 0.456E+02 -.817E+02   -.108E+03 -.456E+02 0.814E+02   -.279E+00 0.251E-01 0.276E+00
   0.109E+03 0.458E+02 -.818E+02   -.109E+03 -.457E+02 0.816E+02   -.315E+00 -.536E-01 0.275E+00
   -.148E+02 -.117E+03 -.819E+02   0.147E+02 0.117E+03 0.817E+02   0.104E+00 0.272E+00 0.303E+00
   0.942E+02 -.710E+02 0.818E+02   -.940E+02 0.708E+02 -.815E+02   -.194E+00 0.155E+00 -.277E+00
   0.940E+02 -.712E+02 0.820E+02   -.938E+02 0.710E+02 -.817E+02   -.185E+00 0.219E+00 -.283E+00
   -.942E+02 0.711E+02 -.820E+02   0.940E+02 -.709E+02 0.817E+02   0.200E+00 -.221E+00 0.297E+00
   -.942E+02 0.711E+02 -.821E+02   0.940E+02 -.709E+02 0.819E+02   0.210E+00 -.204E+00 0.322E+00
   -.942E+02 0.710E+02 -.818E+02   0.940E+02 -.708E+02 0.815E+02   0.197E+00 -.182E+00 0.291E+00
   0.149E+02 0.117E+03 0.822E+02   -.148E+02 -.117E+03 -.819E+02   -.135E+00 -.269E+00 -.311E+00
   -.109E+03 -.459E+02 0.816E+02   0.109E+03 0.458E+02 -.814E+02   0.329E+00 0.338E-01 -.283E+00
   0.149E+02 0.117E+03 0.822E+02   -.148E+02 -.117E+03 -.819E+02   -.115E+00 -.264E+00 -.304E+00
   0.147E+02 0.117E+03 0.822E+02   -.146E+02 -.117E+03 -.820E+02   -.118E+00 -.304E+00 -.356E+00
   -.109E+03 -.457E+02 0.818E+02   0.109E+03 0.456E+02 -.815E+02   0.276E+00 -.723E-02 -.263E+00
   0.940E+02 -.712E+02 0.820E+02   -.938E+02 0.710E+02 -.817E+02   -.172E+00 0.217E+00 -.310E+00
   -.109E+03 -.460E+02 0.819E+02   0.108E+03 0.460E+02 -.816E+02   0.285E+00 0.593E-01 -.303E+00
   -.149E+03 0.105E+02 -.217E+03   0.153E+03 -.368E+02 0.229E+03   -.439E+01 0.264E+02 -.120E+02
   -.149E+03 0.104E+02 -.217E+03   0.154E+03 -.368E+02 0.229E+03   -.446E+01 0.264E+02 -.121E+02
   0.654E+02 -.135E+03 -.216E+03   -.448E+02 0.152E+03 0.228E+03   -.207E+02 -.171E+02 -.120E+02
   -.832E+02 -.124E+03 0.216E+03   0.108E+03 0.114E+03 -.228E+03   -.250E+02 0.943E+01 0.120E+02
   0.149E+03 -.105E+02 0.216E+03   -.153E+03 0.368E+02 -.228E+03   0.438E+01 -.264E+02 0.120E+02
   0.654E+02 -.134E+03 -.216E+03   -.448E+02 0.151E+03 0.228E+03   -.207E+02 -.170E+02 -.120E+02
   -.838E+02 -.124E+03 0.217E+03   0.109E+03 0.114E+03 -.229E+03   -.251E+02 0.936E+01 0.121E+02
   0.651E+02 -.134E+03 -.217E+03   -.444E+02 0.151E+03 0.229E+03   -.206E+02 -.170E+02 -.121E+02
   0.149E+03 -.108E+02 0.217E+03   -.154E+03 0.372E+02 -.229E+03   0.448E+01 -.264E+02 0.121E+02
   0.149E+03 -.105E+02 0.217E+03   -.154E+03 0.369E+02 -.229E+03   0.444E+01 -.264E+02 0.120E+02
   -.149E+03 0.104E+02 -.217E+03   0.153E+03 -.367E+02 0.229E+03   -.437E+01 0.264E+02 -.121E+02
   -.836E+02 -.124E+03 0.217E+03   0.109E+03 0.114E+03 -.229E+03   -.251E+02 0.938E+01 0.120E+02
   0.839E+02 0.124E+03 -.216E+03   -.109E+03 -.114E+03 0.228E+03   0.251E+02 -.933E+01 -.120E+02
   -.651E+02 0.134E+03 0.216E+03   0.445E+02 -.151E+03 -.228E+03   0.206E+02 0.170E+02 0.120E+02
   0.834E+02 0.124E+03 -.216E+03   -.108E+03 -.114E+03 0.228E+03   0.250E+02 -.940E+01 -.120E+02
   -.654E+02 0.134E+03 0.217E+03   0.448E+02 -.151E+03 -.229E+03   0.206E+02 0.171E+02 0.121E+02
   0.835E+02 0.124E+03 -.217E+03   -.108E+03 -.114E+03 0.229E+03   0.251E+02 -.937E+01 -.121E+02
   -.655E+02 0.134E+03 0.216E+03   0.449E+02 -.151E+03 -.228E+03   0.207E+02 0.171E+02 0.120E+02
   -.209E+03 -.252E+03 0.211E+02   0.206E+03 0.278E+03 -.812E+01   0.375E+01 -.267E+02 -.130E+02
   -.209E+03 -.252E+03 0.206E+02   0.206E+03 0.278E+03 -.766E+01   0.369E+01 -.266E+02 -.130E+02
   0.322E+03 -.554E+02 0.205E+02   -.343E+03 0.390E+02 -.753E+01   0.212E+02 0.165E+02 -.130E+02
   -.113E+03 0.307E+03 0.209E+02   0.138E+03 -.317E+03 -.798E+01   -.250E+02 0.101E+02 -.130E+02
   -.209E+03 -.252E+03 0.205E+02   0.206E+03 0.278E+03 -.749E+01   0.364E+01 -.267E+02 -.130E+02
   0.323E+03 -.549E+02 0.206E+02   -.344E+03 0.384E+02 -.758E+01   0.213E+02 0.165E+02 -.130E+02
   -.113E+03 0.307E+03 0.205E+02   0.138E+03 -.317E+03 -.747E+01   -.249E+02 0.101E+02 -.130E+02
   0.322E+03 -.553E+02 0.211E+02   -.344E+03 0.388E+02 -.820E+01   0.212E+02 0.166E+02 -.130E+02
   -.114E+03 0.307E+03 0.217E+02   0.139E+03 -.317E+03 -.879E+01   -.250E+02 0.101E+02 -.129E+02
   0.113E+03 -.307E+03 -.211E+02   -.138E+03 0.317E+03 0.815E+01   0.249E+02 -.101E+02 0.130E+02
   -.322E+03 0.551E+02 -.214E+02   0.343E+03 -.385E+02 0.849E+01   -.212E+02 -.166E+02 0.129E+02
   0.114E+03 -.307E+03 -.206E+02   -.138E+03 0.317E+03 0.767E+01   0.250E+02 -.102E+02 0.130E+02
   0.113E+03 -.307E+03 -.210E+02   -.138E+03 0.317E+03 0.802E+01   0.249E+02 -.101E+02 0.130E+02
   -.322E+03 0.552E+02 -.203E+02   0.344E+03 -.387E+02 0.725E+01   -.212E+02 -.165E+02 0.130E+02
   -.323E+03 0.555E+02 -.208E+02   0.344E+03 -.391E+02 0.775E+01   -.213E+02 -.165E+02 0.131E+02
   0.210E+03 0.252E+03 -.207E+02   -.206E+03 -.278E+03 0.770E+01   -.368E+01 0.267E+02 0.130E+02
   0.209E+03 0.252E+03 -.214E+02   -.205E+03 -.278E+03 0.843E+01   -.376E+01 0.267E+02 0.130E+02
   0.210E+03 0.251E+03 -.204E+02   -.206E+03 -.278E+03 0.737E+01   -.373E+01 0.266E+02 0.130E+02
   0.602E+02 -.181E+03 -.290E+03   -.391E+02 0.188E+03 0.309E+03   -.212E+02 -.739E+01 -.191E+02
   0.603E+02 -.181E+03 -.289E+03   -.392E+02 0.189E+03 0.308E+03   -.212E+02 -.738E+01 -.191E+02
   0.127E+03 0.143E+03 -.289E+03   -.144E+03 -.128E+03 0.308E+03   0.170E+02 -.146E+02 -.191E+02
   -.604E+02 0.180E+03 0.290E+03   0.393E+02 -.188E+03 -.309E+03   0.212E+02 0.732E+01 0.191E+02
   -.126E+03 -.142E+03 0.290E+03   0.143E+03 0.128E+03 -.309E+03   -.169E+02 0.147E+02 0.192E+02
   0.126E+03 0.143E+03 -.290E+03   -.143E+03 -.128E+03 0.309E+03   0.169E+02 -.147E+02 -.192E+02
   -.603E+02 0.182E+03 0.290E+03   0.392E+02 -.189E+03 -.309E+03   0.212E+02 0.740E+01 0.191E+02
   0.127E+03 0.143E+03 -.290E+03   -.144E+03 -.128E+03 0.309E+03   0.170E+02 -.146E+02 -.192E+02
   -.127E+03 -.143E+03 0.289E+03   0.144E+03 0.128E+03 -.308E+03   -.170E+02 0.146E+02 0.191E+02
   -.126E+03 -.143E+03 0.290E+03   0.143E+03 0.128E+03 -.309E+03   -.169E+02 0.147E+02 0.192E+02
   0.600E+02 -.181E+03 -.290E+03   -.389E+02 0.188E+03 0.309E+03   -.211E+02 -.736E+01 -.192E+02
   -.605E+02 0.181E+03 0.289E+03   0.393E+02 -.188E+03 -.308E+03   0.212E+02 0.734E+01 0.191E+02
   0.186E+03 -.384E+02 0.290E+03   -.182E+03 0.603E+02 -.309E+03   -.426E+01 -.220E+02 0.192E+02
   -.187E+03 0.383E+02 -.290E+03   0.183E+03 -.603E+02 0.309E+03   0.420E+01 0.220E+02 -.192E+02
   0.187E+03 -.380E+02 0.290E+03   -.182E+03 0.600E+02 -.309E+03   -.422E+01 -.220E+02 0.192E+02
   0.187E+03 -.386E+02 0.290E+03   -.183E+03 0.605E+02 -.309E+03   -.415E+01 -.220E+02 0.192E+02
   -.187E+03 0.384E+02 -.290E+03   0.183E+03 -.603E+02 0.309E+03   0.421E+01 0.220E+02 -.192E+02
   -.186E+03 0.382E+02 -.290E+03   0.182E+03 -.602E+02 0.309E+03   0.423E+01 0.220E+02 -.192E+02
   0.159E+03 -.303E+03 -.695E+02   -.169E+03 0.321E+03 0.493E+02   0.102E+02 -.181E+02 0.203E+02
   0.159E+03 -.303E+03 -.692E+02   -.170E+03 0.321E+03 0.490E+02   0.103E+02 -.182E+02 0.203E+02
   0.183E+03 0.290E+03 -.698E+02   -.193E+03 -.308E+03 0.496E+02   0.106E+02 0.180E+02 0.203E+02
   -.342E+03 0.136E+02 -.695E+02   0.363E+03 -.138E+02 0.493E+02   -.209E+02 0.191E+00 0.203E+02
   0.183E+03 0.289E+03 -.696E+02   -.194E+03 -.307E+03 0.494E+02   0.106E+02 0.179E+02 0.203E+02
   0.183E+03 0.289E+03 -.696E+02   -.194E+03 -.307E+03 0.494E+02   0.106E+02 0.179E+02 0.203E+02
   -.342E+03 0.138E+02 -.694E+02   0.363E+03 -.140E+02 0.492E+02   -.208E+02 0.201E+00 0.203E+02
   -.342E+03 0.138E+02 -.695E+02   0.363E+03 -.139E+02 0.493E+02   -.208E+02 0.180E+00 0.203E+02
   0.159E+03 -.303E+03 -.695E+02   -.170E+03 0.321E+03 0.492E+02   0.103E+02 -.181E+02 0.203E+02
   0.342E+03 -.139E+02 0.696E+02   -.363E+03 0.141E+02 -.494E+02   0.208E+02 -.190E+00 -.203E+02
   -.159E+03 0.304E+03 0.694E+02   0.169E+03 -.322E+03 -.491E+02   -.103E+02 0.182E+02 -.203E+02
   0.342E+03 -.139E+02 0.697E+02   -.363E+03 0.141E+02 -.494E+02   0.208E+02 -.192E+00 -.203E+02
   0.342E+03 -.135E+02 0.695E+02   -.363E+03 0.136E+02 -.492E+02   0.208E+02 -.142E+00 -.203E+02
   -.159E+03 0.303E+03 0.692E+02   0.169E+03 -.321E+03 -.490E+02   -.103E+02 0.181E+02 -.203E+02
   -.159E+03 0.303E+03 0.694E+02   0.170E+03 -.321E+03 -.492E+02   -.103E+02 0.182E+02 -.203E+02
   -.183E+03 -.289E+03 0.694E+02   0.193E+03 0.307E+03 -.492E+02   -.106E+02 -.179E+02 -.203E+02
   -.183E+03 -.289E+03 0.696E+02   0.193E+03 0.307E+03 -.493E+02   -.106E+02 -.179E+02 -.203E+02
   -.183E+03 -.290E+03 0.696E+02   0.194E+03 0.307E+03 -.493E+02   -.106E+02 -.180E+02 -.203E+02
 -----------------------------------------------------------------------------------------------
   -.277E+00 -.190E+00 0.151E+00   -.108E-11 -.568E-12 -.554E-12   0.216E+00 0.185E+00 -.150E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -3.75429     11.90088     13.38986         0.021299     -0.001557      0.024257
     -1.53898      2.73207     13.39151        -0.015802      0.015661      0.011328
      5.29460      9.23326     13.39174        -0.018647     -0.013434      0.018320
      8.42955      9.20082      1.53684         0.006026     -0.026147     -0.017429
      1.59666      2.69977      1.53740         0.000132      0.025389     -0.015277
     10.64482      0.03180      1.53649        -0.027228      0.001302     -0.018602
     -1.59642      5.25534      8.41474        -0.006706     -0.014391      0.019891
      3.13620      7.92311      8.41645         0.021366     -0.005760      0.009244
     10.02604      3.94508      3.44031         0.019783     -0.009504      0.015432
      5.29364      1.27773      3.43896        -0.005290     -0.011876      0.022934
      1.54031      5.22374     11.48650         0.003919     -0.014973     -0.015008
      8.43044      1.24546      6.51054         0.006007     -0.014827     -0.018008
     -1.54023     10.68762      8.41461        -0.018879      0.003723      0.030399
      5.35027      6.70945      3.44114        -0.017301      0.012854      0.014464
      1.59637     10.65501     11.48771         0.004119      0.009144     -0.021869
     -3.13547      7.98757     11.48714        -0.022326      0.006599     -0.024686
      8.48593      6.67680      6.51217         0.016291      0.022299     -0.015021
      3.75414      4.00980      6.51245        -0.028187      0.010314     -0.025787
     -1.53413      2.73569      1.60817         0.004836      0.020003      0.002507
     -1.53470     10.69159     11.55753         0.023724     -0.025212      0.038008
     -1.60150      5.25808     11.55777        -0.007389      0.033045     -0.028252
      5.28693      1.27980      6.58183         0.007272      0.073436     -0.018267
      5.28762      9.23625      1.60906        -0.032607     -0.011971     -0.016604
      5.35503      6.71376      6.58367         0.006483      0.002392      0.024199
     -3.13751      7.99545      8.34392        -0.001416     -0.071837      0.018304
      3.75368      4.01747      3.36898         0.001967      0.001311      0.010862
      3.13705      7.91620     11.55925        -0.002731     -0.007005     -0.002406
     10.02692      3.93763      6.58296         0.020960      0.018315      0.024712
     -3.75422     11.89299      1.60741         0.006142      0.036137     -0.001762
      1.53486      5.21848      8.34396        -0.035297      0.005278      0.000319
      1.60167     10.65269      8.34431         0.045495     -0.033354     -0.000031
      8.42473      1.24133      3.36776        -0.007351      0.017573      0.011695
      8.42533      9.19696     13.32047        -0.025311     -0.013788     -0.062543
      8.49270      6.67471      3.36917        -0.012738     -0.061565      0.033159
     10.64484      0.03908     13.31994         0.021888     -0.002775     -0.023685
      1.60277      2.69738     13.32050        -0.003610     -0.002361     -0.014808
     11.81638      1.28429      1.84418        -0.016224     -0.006979     -0.000068
     -1.96313      9.23977     11.79401        -0.011010      0.027780     -0.007858
     -0.13043      5.61374     11.79300         0.006168     -0.021480     -0.005284
     -2.09636      6.89608      8.10829        -0.028617      0.015930      0.006542
      1.96517      6.66938      8.10952         0.023019      0.005628     -0.003704
      6.75914      1.63288      6.81699        -0.012336     -0.024046     -0.007038
      4.79669     10.87475     13.08338        -0.022648     -0.000378      0.010273
      6.75862      9.58950      1.84491         0.039991     -0.012165     -0.002985
     -4.92701     10.64860     13.08220         0.029364      0.011123      0.005726
      8.85373      2.69301      3.13276         0.012532     -0.020862      0.001582
      4.92481      5.26308      6.82050        -0.015490      0.001965     -0.004602
      4.79521      2.91949      3.13286        -0.012940     -0.015580      0.002947
      2.09412      9.01288     11.79418         0.010383      0.026295     -0.003509
      0.13090     10.29920      8.10846        -0.050813      0.016260      0.000025
      8.98575      5.03584      6.81858         0.007519      0.014016     -0.000917
      0.13160      2.34238     13.08433        -0.003550      0.019683      0.006729
      2.09517      1.05836      1.84439         0.023862      0.003813     -0.007831
      7.02092      6.32032      3.13459         0.006955      0.024987      0.003518
     11.44183      3.68703      2.48106         0.024076     -0.029602      0.004381
     -2.33807     11.64314     12.43077         0.006825     -0.022295      0.014711
     -2.02282      4.08731     12.43152         0.010961      0.001998      0.025308
     11.25343      4.15704      7.45607        -0.047485     -0.006268     -0.006496
      4.55295      7.66616      7.45733         0.005542     -0.022802      0.008979
      4.86417      0.10931      7.45451         0.006835     -0.018953      0.039971
      4.36226      8.13633     12.43319        -0.027841      0.001051      0.008108
      4.86520      8.06394      2.48120         0.016464      0.026260      0.010245
      4.36402      0.18069      2.47845        -0.036693     -0.006053      0.003419
     -4.36367      7.77502      7.47121         0.028261      0.004794     -0.007500
      2.02403      3.86983     12.44797        -0.013100     -0.027645     -0.007279
      2.52725      3.79816      2.49664         0.020722     -0.009039     -0.019552
      2.52796     11.75118     12.44754         0.021285     -0.001351     -0.012776
      8.91476      7.84526      2.49627        -0.007008      0.021442     -0.043952
      2.02458     11.82319      7.47034        -0.012007     -0.011304     -0.009238
      2.33742      4.26612      7.47120        -0.007711      0.021636     -0.017347
     -4.55063      8.24550     12.44715        -0.032428      0.038202      0.010504
      9.22821      0.29003      2.49464        -0.015851      0.022296     -0.016285
     -0.06625      2.87440      1.98258         0.015161     -0.002854     -0.006247
     -0.06644     10.83021     11.93184         0.002085      0.000181     -0.010692
     -2.45625      6.46010     11.93084        -0.000725      0.003517     -0.002881
      0.06627      5.08148      7.96988         0.011911      0.002384      0.008510
      2.45504      9.44965      7.97014         0.001785     -0.004888      0.016316
      4.43436      2.48336      6.95683         0.014984     -0.024433     -0.011384
      6.95693      9.05758     12.94648         0.008014     -0.001379      0.009787
      4.43327     10.43787      1.98389        -0.001963      0.011306     -0.010058
      2.45728      1.49610     12.94584         0.014970     -0.023622      0.003122
      9.34585      5.47165      2.99480        -0.001489      0.010635      0.012063
      6.82318      6.85141      6.95754         0.022897     -0.003281     -0.014193
      6.95630      1.10340      2.99498        -0.000989     -0.002253      0.003540
     -2.52230      9.33408      7.96938         0.033592      0.067858     -0.001971
      2.52294      6.57561     11.93297        -0.004384     -0.013897     -0.009072
      4.36832      5.35752      2.99433         0.003086      0.005574      0.008038
     11.25793      1.38008     12.94516         0.005265      0.005506      0.015274
     -4.36833     10.55344      1.98262        -0.015902     -0.036775     -0.001917
      9.41210      2.59797      6.95761        -0.013794     -0.026976     -0.007595
     -1.75410      3.11710      0.14427        -0.004924      0.009385      0.012985
     -1.75573     11.07333     10.09444        -0.005611      0.010757     -0.022265
     -1.82228      4.87558     10.09379        -0.001579     -0.008827      0.045625
      3.57874      7.91631     10.09570         0.007881      0.000460      0.013096
      5.06569      0.89876      5.11797        -0.006435     -0.010784      0.026903
      5.06712      8.85499      0.14482        -0.002691     -0.002552      0.032566
     -3.31492     11.89258      0.14320         0.006892     -0.002412      0.018650
     10.46745      3.93769      5.11947         0.014346     -0.004280      0.005657
      5.13384      7.09515      5.12021        -0.002824      0.010779      0.004439
     -3.57794      7.99570      9.80811        -0.006010      0.005573     -0.033063
      1.75505      4.83653      9.80752         0.006782     -0.012945     -0.001193
      3.31311      4.01749      4.83299        -0.004374      0.002936     -0.027134
     10.20449      0.03829     14.78348        -0.008336      0.002935      0.000221
      8.64562      8.81680     14.78368         0.011601     -0.016836      0.032416
      8.64644      0.85912      4.83134         0.002190     -0.005436     -0.013142
      1.82226     11.03387      9.80818         0.008329      0.013723     -0.018834
      1.82300      3.07829     14.78432         0.007940      0.013410     -0.012420
      8.71339      7.05657      4.83318         0.006413      0.006715     -0.033886
 -----------------------------------------------------------------------------------
    total drift:                               -0.061878     -0.004531      0.000573


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -996.20553379 eV

  energy  without entropy=     -996.20553379  energy(sigma->0) =     -996.20553379
 
 d Force = 0.9781507E-02[ 0.466E-03, 0.191E-01]  d Energy = 0.9650520E-02 0.131E-03
 d Force = 0.2553740E+01[ 0.251E+01, 0.260E+01]  d Ewald  = 0.2578072E+01-0.243E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.7369: real time      1.7415


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.16070      0.19043     -0.02721
      0.19064      0.08556     -0.21477
     -0.02721     -0.21477      0.16082
  FORCES: max atom, RMS     0.076022    0.032585
  FORCE total and by dimension    0.338629    0.073436
  Stress total and by dimension    0.474710    0.214770


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0182: real time      0.0184
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      41316.95 KBytes
  max/ min on nodes  :       1540.34        911.69

    ORTHCH:  cpu time      0.1849: real time      0.1853
    POTLOK:  cpu time      1.5335: real time      1.5374
    EDDIAG:  cpu time      0.4900: real time      0.4915
    CHARGE:  cpu time      0.1347: real time      0.1350
     LOOP+:  cpu time    211.5248: real time    212.0898


--------------------------------------- Ionic step        4  -------------------------------------------




--------------------------------------- Iteration      4(   1)  ---------------------------------------


    POTLOK:  cpu time      0.4648: real time      0.4659
    SETDIJ:  cpu time      1.0251: real time      1.0278
    TRIAL :  cpu time      1.7739: real time      1.7790
    CORREC:  cpu time      2.2858: real time      2.2920
    CHARGE:  cpu time      0.1356: real time      0.1362
    --------------------------------------------
      LOOP:  cpu time      5.6923: real time      5.7079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2471342E+00  (-0.1876110E+00)
 number of electron     719.9999645 magnetization      -0.0000000
 augmentation part      132.7847009 magnetization       0.0000194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56052.55812706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.18466721
  PAW double counting   =     74462.49812722   -79779.08836273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17010.47197921
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95839964 eV

  energy without entropy =     -995.95839964  energy(sigma->0) =     -995.95839964


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4608: real time      0.4619
    SETDIJ:  cpu time      1.0028: real time      1.0054
    TRIAL :  cpu time      1.8369: real time      1.8421
    CORREC:  cpu time      2.3443: real time      2.3506
    CHARGE:  cpu time      0.1391: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      5.7854: real time      5.8009

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1881515E+00  (-0.3120843E-01)
 number of electron     719.9999645 magnetization      -0.0000000
 augmentation part      132.8546114 magnetization      -0.0000197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56060.64061406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.43531629
  PAW double counting   =     74468.18608266   -79783.48461374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.11999719
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.14655111 eV

  energy without entropy =     -996.14655111  energy(sigma->0) =     -996.14655111


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4654: real time      0.4668
    SETDIJ:  cpu time      1.0040: real time      1.0067
    TRIAL :  cpu time      1.7324: real time      1.7374
    CORREC:  cpu time      2.2950: real time      2.3012
    CHARGE:  cpu time      0.1409: real time      0.1413
    --------------------------------------------
      LOOP:  cpu time      5.6385: real time      5.6547

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3155217E-01  (-0.1559939E-01)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7555591 magnetization      -0.0000346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.44639848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.31651956
  PAW double counting   =     74468.84603547   -79787.01819948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17002.35333529
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.17810328 eV

  energy without entropy =     -996.17810328  energy(sigma->0) =     -996.17810328


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4771: real time      0.4794
    SETDIJ:  cpu time      1.0073: real time      1.0100
    TRIAL :  cpu time      1.7417: real time      1.7464
    CORREC:  cpu time      2.3474: real time      2.3540
    CHARGE:  cpu time      0.1354: real time      0.1357
    --------------------------------------------
      LOOP:  cpu time      5.7099: real time      5.7268

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1471694E-01  (-0.6919222E-02)
 number of electron     719.9999645 magnetization      -0.0000000
 augmentation part      132.8379007 magnetization       0.0000045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.50361939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.29658018
  PAW double counting   =     74471.03332311   -79785.03932174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.45705731
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19282022 eV

  energy without entropy =     -996.19282022  energy(sigma->0) =     -996.19282022


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4592: real time      0.4603
    SETDIJ:  cpu time      1.0034: real time      1.0061
    TRIAL :  cpu time      1.8058: real time      1.8109
    CORREC:  cpu time      2.3733: real time      2.3797
    CHARGE:  cpu time      0.1541: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      5.7966: real time      5.8130

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7623532E-02  (-0.3294830E-02)
 number of electron     719.9999645 magnetization      -0.0000000
 augmentation part      132.7958071 magnetization       0.0000803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56058.93785441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26439586
  PAW double counting   =     74468.90500773   -79786.92938171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17002.97988614
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20044375 eV

  energy without entropy =     -996.20044375  energy(sigma->0) =     -996.20044375


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4935: real time      0.4947
    SETDIJ:  cpu time      1.0040: real time      1.0066
    TRIAL :  cpu time      1.8405: real time      1.8458
    CORREC:  cpu time      2.3504: real time      2.3567
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      5.8268: real time      5.8429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3080550E-02  (-0.1417028E-02)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7942567 magnetization      -0.0000195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.03124615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.27555026
  PAW double counting   =     74469.72375057   -79785.73799049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.91086341
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20352430 eV

  energy without entropy =     -996.20352430  energy(sigma->0) =     -996.20352430


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4655: real time      0.4669
    SETDIJ:  cpu time      1.0027: real time      1.0054
    TRIAL :  cpu time      1.7320: real time      1.7369
    CORREC:  cpu time      2.3227: real time      2.3290
    CHARGE:  cpu time      0.1354: real time      0.1358
    --------------------------------------------
      LOOP:  cpu time      5.6592: real time      5.6751

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1347805E-02  (-0.9678793E-03)
 number of electron     719.9999645 magnetization       0.0000000
 augmentation part      132.8153351 magnetization      -0.0000598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.20586161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.28940157
  PAW double counting   =     74469.62216052   -79785.47239086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.91545666
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20487210 eV

  energy without entropy =     -996.20487210  energy(sigma->0) =     -996.20487210


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4796: real time      0.4810
    SETDIJ:  cpu time      0.9999: real time      1.0025
    TRIAL :  cpu time      1.8552: real time      1.8602
    CORREC:  cpu time      2.3216: real time      2.3281
    CHARGE:  cpu time      0.1358: real time      0.1362
    --------------------------------------------
      LOOP:  cpu time      5.7934: real time      5.8093

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1032983E-02  (-0.4579488E-03)
 number of electron     719.9999645 magnetization       0.0000000
 augmentation part      132.7994576 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.35052404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.30170859
  PAW double counting   =     74469.95770701   -79786.76715200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17003.82491958
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20590509 eV

  energy without entropy =     -996.20590509  energy(sigma->0) =     -996.20590509


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4883: real time      0.4895
    SETDIJ:  cpu time      1.1248: real time      1.1279
    TRIAL :  cpu time      1.8294: real time      1.8343
    CORREC:  cpu time      2.3113: real time      2.3179
    CHARGE:  cpu time      0.1354: real time      0.1357
    --------------------------------------------
      LOOP:  cpu time      5.8900: real time      5.9064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3340594E-03  (-0.2581313E-03)
 number of electron     719.9999645 magnetization      -0.0000000
 augmentation part      132.7992790 magnetization       0.0000269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.44127654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.30860981
  PAW double counting   =     74471.09491198   -79787.18938001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.45637932
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20623915 eV

  energy without entropy =     -996.20623915  energy(sigma->0) =     -996.20623915


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4590: real time      0.4601
    SETDIJ:  cpu time      1.0160: real time      1.0186
    TRIAL :  cpu time      1.7539: real time      1.7589
    CORREC:  cpu time      2.6685: real time      2.6759
    CHARGE:  cpu time      0.1775: real time      0.1779
    --------------------------------------------
      LOOP:  cpu time      6.0762: real time      6.0928

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2858667E-03  (-0.1761192E-03)
 number of electron     719.9999645 magnetization      -0.0000000
 augmentation part      132.8031539 magnetization       0.0000188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.29344002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.30001338
  PAW double counting   =     74471.73834971   -79787.86839731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.56032571
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20652501 eV

  energy without entropy =     -996.20652501  energy(sigma->0) =     -996.20652501


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4895: real time      0.4907
    SETDIJ:  cpu time      1.0000: real time      1.0027
    TRIAL :  cpu time      1.7546: real time      1.7596
    CORREC:  cpu time      2.3047: real time      2.3110
    CHARGE:  cpu time      0.1353: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time      5.6851: real time      5.7013

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2119659E-03  (-0.6692225E-04)
 number of electron     719.9999645 magnetization      -0.0000000
 augmentation part      132.7999073 magnetization       0.0000047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.10951388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.28960722
  PAW double counting   =     74472.06565582   -79788.41325680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.51650427
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20673698 eV

  energy without entropy =     -996.20673698  energy(sigma->0) =     -996.20673698


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4632: real time      0.4643
    SETDIJ:  cpu time      1.0093: real time      1.0119
    TRIAL :  cpu time      1.7844: real time      1.7895
    CORREC:  cpu time      2.3503: real time      2.3566
    CHARGE:  cpu time      0.1442: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      5.7526: real time      5.7683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3606488E-04  (-0.4485325E-04)
 number of electron     719.9999645 magnetization      -0.0000000
 augmentation part      132.7983483 magnetization       0.0000081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.10921665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.29008927
  PAW double counting   =     74472.10329622   -79788.30692464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.66129218
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20677304 eV

  energy without entropy =     -996.20677304  energy(sigma->0) =     -996.20677304


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4808: real time      0.4822
    SETDIJ:  cpu time      0.9999: real time      1.0025
    TRIAL :  cpu time      1.8143: real time      1.8193
    CORREC:  cpu time      2.2790: real time      2.2853
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      5.7129: real time      5.7288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1886276E-04  (-0.4121921E-04)
 number of electron     719.9999645 magnetization      -0.0000000
 augmentation part      132.8005629 magnetization       0.0000099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.16534116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.29398412
  PAW double counting   =     74471.96651896   -79788.09255582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.68667295
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20679191 eV

  energy without entropy =     -996.20679191  energy(sigma->0) =     -996.20679191


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4841: real time      0.4855
    SETDIJ:  cpu time      1.0054: real time      1.0080
    TRIAL :  cpu time      1.8392: real time      1.8442
    CORREC:  cpu time      2.2975: real time      2.3040
    CHARGE:  cpu time      0.1402: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      5.7675: real time      5.7835

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3869460E-04  (-0.1680647E-04)
 number of electron     719.9999645 magnetization      -0.0000000
 augmentation part      132.8006580 magnetization       0.0000077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.23051633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.29860720
  PAW double counting   =     74471.68077294   -79787.89716607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.53580327
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20683060 eV

  energy without entropy =     -996.20683060  energy(sigma->0) =     -996.20683060


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4915: real time      0.4926
    SETDIJ:  cpu time      1.0078: real time      1.0104
    TRIAL :  cpu time      1.7347: real time      1.7397
    CORREC:  cpu time      2.3246: real time      2.3309
    CHARGE:  cpu time      0.1681: real time      0.1688
    --------------------------------------------
      LOOP:  cpu time      5.7274: real time      5.7437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1455711E-04  (-0.1226522E-04)
 number of electron     719.9999645 magnetization      -0.0000000
 augmentation part      132.7995549 magnetization       0.0000095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.24849615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.29991420
  PAW double counting   =     74471.58504420   -79787.79925673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.52132562
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20684516 eV

  energy without entropy =     -996.20684516  energy(sigma->0) =     -996.20684516


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4848: real time      0.4860
    SETDIJ:  cpu time      1.1635: real time      1.1666
    TRIAL :  cpu time      1.7657: real time      1.7707
    CORREC:  cpu time      2.3619: real time      2.3683
    CHARGE:  cpu time      0.1568: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time      5.9338: real time      5.9502

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9701340E-05  (-0.8629475E-04)
 number of electron     719.9999645 magnetization       0.0000000
 augmentation part      132.7990147 magnetization      -0.0000065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.24225361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.29939015
  PAW double counting   =     74471.60898800   -79787.77453394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.57572039
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20685486 eV

  energy without entropy =     -996.20685486  energy(sigma->0) =     -996.20685486


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4748: real time      0.4760
    SETDIJ:  cpu time      1.0044: real time      1.0070
    TRIAL :  cpu time      1.7572: real time      1.7622
    CORREC:  cpu time      2.3276: real time      2.3339
    CHARGE:  cpu time      0.1398: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      5.7048: real time      5.7206

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2685190E-03  (-0.2358272E-03)
 number of electron     719.9999645 magnetization       0.0000000
 augmentation part      132.7980988 magnetization       0.0000048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.07431647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.28612761
  PAW double counting   =     74472.05633788   -79788.28378472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.66822558
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20658634 eV

  energy without entropy =     -996.20658634  energy(sigma->0) =     -996.20658634


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4810: real time      0.4824
    SETDIJ:  cpu time      0.9981: real time      1.0007
    TRIAL :  cpu time      1.7742: real time      1.7793
    CORREC:  cpu time      2.3785: real time      2.3849
    CHARGE:  cpu time      0.1692: real time      0.1696
    --------------------------------------------
      LOOP:  cpu time      5.8018: real time      5.8183

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2099773E-03  (-0.6528035E-04)
 number of electron     719.9999645 magnetization       0.0000000
 augmentation part      132.7991564 magnetization       0.0000059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.10678394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.28881827
  PAW double counting   =     74471.87998830   -79788.03957641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.70651747
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20679632 eV

  energy without entropy =     -996.20679632  energy(sigma->0) =     -996.20679632


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4647: real time      0.4660
    SETDIJ:  cpu time      1.0086: real time      1.0113
    TRIAL :  cpu time      1.7717: real time      1.7765
    CORREC:  cpu time      2.4609: real time      2.4679
    CHARGE:  cpu time      0.1356: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time      5.8427: real time      5.8588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5768996E-04  (-0.2221074E-04)
 number of electron     719.9999645 magnetization      -0.0000000
 augmentation part      132.7994599 magnetization       0.0000057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.16980865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.29352790
  PAW double counting   =     74471.60719020   -79787.79542682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.61961157
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20685401 eV

  energy without entropy =     -996.20685401  energy(sigma->0) =     -996.20685401


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4802: real time      0.4813
    SETDIJ:  cpu time      1.0090: real time      1.0118
    TRIAL :  cpu time      1.7608: real time      1.7655
    CORREC:  cpu time      2.2926: real time      2.2991
    CHARGE:  cpu time      0.1667: real time      0.1671
    --------------------------------------------
      LOOP:  cpu time      5.7102: real time      5.7262

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1613529E-04  (-0.9857847E-05)
 number of electron     719.9999645 magnetization      -0.0000000
 augmentation part      132.7992049 magnetization       0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.21523465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.29671048
  PAW double counting   =     74471.46223672   -79787.65709834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.57075928
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20687014 eV

  energy without entropy =     -996.20687014  energy(sigma->0) =     -996.20687014


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4950: real time      0.4962
    SETDIJ:  cpu time      1.3118: real time      1.3154
    TRIAL :  cpu time      1.9063: real time      1.9114
    CORREC:  cpu time      1.8500: real time      1.8549
    CHARGE:  cpu time      0.1366: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      5.7007: real time      5.7159

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6265560E-05  ( 0.1498957E-03)
 number of electron     719.9999645 magnetization       0.0000000
 augmentation part      132.7994161 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.23630459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.29820097
  PAW double counting   =     74471.40290709   -79787.58189457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.56706024
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20687641 eV

  energy without entropy =     -996.20687641  energy(sigma->0) =     -996.20687641


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4668: real time      0.4682
    SETDIJ:  cpu time      1.0072: real time      1.0098
    TRIAL :  cpu time      1.7413: real time      1.7462
    CORREC:  cpu time      1.8571: real time      1.8621
    CHARGE:  cpu time      0.1342: real time      0.1345
    --------------------------------------------
      LOOP:  cpu time      5.2080: real time      5.2223

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1479311E-04  ( 0.3805481E-04)
 number of electron     719.9999645 magnetization       0.0000000
 augmentation part      132.7994757 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.21914550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.29716781
  PAW double counting   =     74471.42149564   -79787.61031367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.57337042
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20689120 eV

  energy without entropy =     -996.20689120  energy(sigma->0) =     -996.20689120


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4725: real time      0.4736
    SETDIJ:  cpu time      1.0056: real time      1.0082
    TRIAL :  cpu time      1.8177: real time      1.8228
    CORREC:  cpu time      2.3231: real time      2.3294
    CHARGE:  cpu time      0.1549: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time      5.7750: real time      5.7906

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1716953E-04  (-0.1767491E-05)
 number of electron     719.9999645 magnetization       0.0000000
 augmentation part      132.7993094 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.20058872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.29606074
  PAW double counting   =     74471.44248402   -79787.63539956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.58673978
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20690837 eV

  energy without entropy =     -996.20690837  energy(sigma->0) =     -996.20690837


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4733: real time      0.4747
    SETDIJ:  cpu time      1.0035: real time      1.0061
    TRIAL :  cpu time      1.7544: real time      1.7594
    CORREC:  cpu time      2.3445: real time      2.3513
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      5.7141: real time      5.7303

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8027855E-06  (-0.4834398E-06)
 number of electron     719.9999645 magnetization       0.0000000
 augmentation part      132.7993154 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.20273155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.29628019
  PAW double counting   =     74471.43582065   -79787.62058516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.59296824
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20690917 eV

  energy without entropy =     -996.20690917  energy(sigma->0) =     -996.20690917


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4614: real time      0.4627
    SETDIJ:  cpu time      1.0010: real time      1.0037
    TRIAL :  cpu time      1.7585: real time      1.7633
    CORREC:  cpu time      2.3592: real time      2.3659
    CHARGE:  cpu time      0.1357: real time      0.1360
    --------------------------------------------
      LOOP:  cpu time      5.7167: real time      5.7329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3052992E-07  (-0.2938300E-06)
 number of electron     719.9999645 magnetization       0.0000000
 augmentation part      132.7993341 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.20528559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.29648869
  PAW double counting   =     74471.42755791   -79787.61189914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.59104595
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20690914 eV

  energy without entropy =     -996.20690914  energy(sigma->0) =     -996.20690914


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4963: real time      0.4974
    SETDIJ:  cpu time      1.0014: real time      1.0040
    TRIAL :  cpu time      1.8771: real time      1.8824
    CORREC:  cpu time      2.5334: real time      2.5404
    CHARGE:  cpu time      0.1352: real time      0.1355
    --------------------------------------------
      LOOP:  cpu time      6.0441: real time      6.0610

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2866727E-07  (-0.2327418E-06)
 number of electron     719.9999645 magnetization       0.0000000
 augmentation part      132.7993501 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.20691415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.29662396
  PAW double counting   =     74471.42115546   -79787.60573545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.58931387
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20690911 eV

  energy without entropy =     -996.20690911  energy(sigma->0) =     -996.20690911


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4663: real time      0.4674
    SETDIJ:  cpu time      1.0055: real time      1.0081
    TRIAL :  cpu time      1.8544: real time      1.8597
    CORREC:  cpu time      2.3795: real time      2.3862
    CHARGE:  cpu time      0.1359: real time      0.1362
    --------------------------------------------
      LOOP:  cpu time      5.8426: real time      5.8590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1520675E-07  (-0.2249749E-06)
 number of electron     719.9999645 magnetization       0.0000000
 augmentation part      132.7993655 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.20802297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.29671802
  PAW double counting   =     74471.41624275   -79787.60101037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.58811146
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20690910 eV

  energy without entropy =     -996.20690910  energy(sigma->0) =     -996.20690910


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4800: real time      0.4811
    SETDIJ:  cpu time      1.0079: real time      1.0106
    TRIAL :  cpu time      1.8209: real time      1.8261
    CORREC:  cpu time      2.3550: real time      2.3617
    CHARGE:  cpu time      0.1392: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      5.8040: real time      5.8202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4268077E-07  (-0.2455937E-06)
 number of electron     719.9999645 magnetization       0.0000000
 augmentation part      132.7993810 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.20888672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.29679300
  PAW double counting   =     74471.41192403   -79787.59687288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.58714151
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20690914 eV

  energy without entropy =     -996.20690914  energy(sigma->0) =     -996.20690914


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  29)  ---------------------------------------


    POTLOK:  cpu time      0.5495: real time      0.5508
    SETDIJ:  cpu time      1.0084: real time      1.0110
    TRIAL :  cpu time      1.8094: real time      1.8146
    CORREC:  cpu time      2.3367: real time      2.3430
    CHARGE:  cpu time      0.1425: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      5.8476: real time      5.8638

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1334411E-06  (-0.2919260E-06)
 number of electron     719.9999645 magnetization       0.0000000
 augmentation part      132.7993974 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.20957791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.29685489
  PAW double counting   =     74471.40777274   -79787.59290879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.58632514
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20690927 eV

  energy without entropy =     -996.20690927  energy(sigma->0) =     -996.20690927


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  30)  ---------------------------------------


    POTLOK:  cpu time      0.5314: real time      0.5327
    SETDIJ:  cpu time      1.0572: real time      1.0600
    TRIAL :  cpu time      1.7504: real time      1.7555
    CORREC:  cpu time      2.3138: real time      2.3200
    CHARGE:  cpu time      0.1351: real time      0.1354
    --------------------------------------------
      LOOP:  cpu time      5.7886: real time      5.8049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2639572E-06  (-0.3631515E-06)
 number of electron     719.9999645 magnetization       0.0000000
 augmentation part      132.7994160 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.21009361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.29690390
  PAW double counting   =     74471.40352985   -79787.58886974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.58565487
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20690954 eV

  energy without entropy =     -996.20690954  energy(sigma->0) =     -996.20690954


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4794: real time      0.4808
    SETDIJ:  cpu time      1.0150: real time      1.0176
    TRIAL :  cpu time      1.8426: real time      1.8477
    CORREC:  cpu time      9.4044: real time      9.4304
    CHARGE:  cpu time      0.1351: real time      0.1355
    --------------------------------------------
      LOOP:  cpu time     12.8776: real time     12.9132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4344038E-06  (-0.3459640E-06)
 number of electron     719.9999645 magnetization      -0.0000000
 augmentation part      132.7994861 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.21037189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.29693454
  PAW double counting   =     74471.39899597   -79787.58458607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.58515747
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20690997 eV

  energy without entropy =     -996.20690997  energy(sigma->0) =     -996.20690997


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4712: real time      0.4726
    SETDIJ:  cpu time      1.0016: real time      1.0043
    TRIAL :  cpu time      1.7775: real time      1.7826
    CORREC:  cpu time      1.8910: real time      1.8957
    CHARGE:  cpu time      0.1551: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time      5.2973: real time      5.3122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1815628E-05  ( 0.4762409E-07)
 number of electron     719.9999645 magnetization      -0.0000000
 augmentation part      132.7995016 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.21036521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.29695037
  PAW double counting   =     74471.38549222   -79787.57207078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.58419333
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20691179 eV

  energy without entropy =     -996.20691179  energy(sigma->0) =     -996.20691179


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4641: real time      0.4652
    SETDIJ:  cpu time      1.0072: real time      1.0099
    TRIAL :  cpu time      1.7461: real time      1.7510
    CORREC:  cpu time      1.8518: real time      1.8567
    CHARGE:  cpu time      0.1507: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      5.2210: real time      5.2351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7555063E-06  ( 0.1280637E-07)
 number of electron     719.9999645 magnetization      -0.0000000
 augmentation part      132.7995005 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.21027221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.29691217
  PAW double counting   =     74471.38506299   -79787.57193322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.58395721
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20691254 eV

  energy without entropy =     -996.20691254  energy(sigma->0) =     -996.20691254


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4673: real time      0.4684
    SETDIJ:  cpu time      1.0037: real time      1.0064
    TRIAL :  cpu time      1.7296: real time      1.7345
    CORREC:  cpu time      1.8601: real time      1.8651
    CHARGE:  cpu time      0.1432: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      5.2046: real time      5.2191

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5276233E-06  ( 0.1029193E-07)
 number of electron     719.9999645 magnetization       0.0000000
 augmentation part      132.7995323 magnetization      -0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.21037899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.29690766
  PAW double counting   =     74471.38560512   -79787.57218463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.58413717
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20691307 eV

  energy without entropy =     -996.20691307  energy(sigma->0) =     -996.20691307


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4934: real time      0.4948
    SETDIJ:  cpu time      1.0057: real time      1.0083
    TRIAL :  cpu time      1.7586: real time      1.7633
    CORREC:  cpu time      1.9020: real time      1.9071
    CHARGE:  cpu time      0.1395: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      5.3003: real time      5.3145

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5261827E-06  ( 0.4721537E-07)
 number of electron     719.9999645 magnetization       0.0000000
 augmentation part      132.7995558 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.21018718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.29689362
  PAW double counting   =     74471.38511172   -79787.57288010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.58312659
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20691360 eV

  energy without entropy =     -996.20691360  energy(sigma->0) =     -996.20691360


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4750: real time      0.4764
    SETDIJ:  cpu time      1.2019: real time      1.2050
    TRIAL :  cpu time      2.0301: real time      2.0360
    CORREC:  cpu time      2.3709: real time      2.3773
    CHARGE:  cpu time      0.1362: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      6.2151: real time      6.2328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1190565E-05  (-0.3274607E-08)
 number of electron     719.9999645 magnetization       0.0000000
 augmentation part      132.7995509 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.21027350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.29688772
  PAW double counting   =     74471.38586524   -79787.57385871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.58281048
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20691479 eV

  energy without entropy =     -996.20691479  energy(sigma->0) =     -996.20691479


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4849: real time      0.4861
    SETDIJ:  cpu time      1.0072: real time      1.0099
    TRIAL :  cpu time      1.7396: real time      1.7446
    CORREC:  cpu time      2.3641: real time      2.3705
    EDDIAG:  cpu time      0.4966: real time      0.4981
    CHARGE:  cpu time      0.1382: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      6.2316: real time      6.2488

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3150490E-07  (-0.2227383E-08)
 number of electron     719.9999645 magnetization       0.0000000
 augmentation part      132.7995474 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.10456293
  Ewald energy   TEWEN  =     -1477.31243398
  -Hartree energ DENC   =    -56059.21032398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.29689031
  PAW double counting   =     74471.38606835   -79787.57384185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.58298253
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20691476 eV

  energy without entropy =     -996.20691476  energy(sigma->0) =     -996.20691476


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.1161


 average (electrostatic) potential at core
  the test charge radii are     0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1-105.8409       2-105.8382       3-105.8482       4-105.8316       5-105.8431
       6-105.8449       7-105.8491       8-105.8425       9-105.8460      10-105.8481
      11-105.8367      12-105.8389      13-105.8343      14-105.8422      15-105.8461
      16-105.8503      17-105.8448      18-105.8455      19 -85.0014      20 -84.9978
      21 -85.0048      22 -85.0040      23 -84.9963      24 -84.9971      25 -84.9992
      26 -85.0039      27 -84.9995      28 -85.0045      29 -85.0013      30 -85.0003
      31 -84.9896      32 -85.0083      33 -84.9990      34 -85.0008      35 -85.0013
      36 -84.9974      37-125.2887      38-125.2944      39-125.2963      40-125.2963
      41-125.2940      42-125.2972      43-125.2992      44-125.2854      45-125.2914
      46-125.3025      47-125.2859      48-125.2929      49-125.2980      50-125.2786
      51-125.2968      52-125.2850      53-125.2924      54-125.2915      55-125.2412
      56-125.2339      57-125.2365      58-125.2448      59-125.2415      60-125.2313
      61-125.2367      62-125.2377      63-125.2396      64-125.2386      65-125.2343
      66-125.2419      67-125.2378      68-125.2338      69-125.2217      70-125.2365
      71-125.2388      72-125.2440      73-125.2588      74-125.2573      75-125.2575
      76-125.2546      77-125.2547      78-125.2583      79-125.2502      80-125.2475
      81-125.2508      82-125.2510      83-125.2516      84-125.2582      85-125.2496
      86-125.2466      87-125.2552      88-125.2535      89-125.2416      90-125.2470
      91-125.2873      92-125.2849      93-125.2915      94-125.2849      95-125.2942
      96-125.2926      97-125.2943      98-125.2899      99-125.2806     100-125.2914
     101-125.2853     102-125.2974     103-125.2896     104-125.2832     105-125.2963
     106-125.2797     107-125.2826     108-125.2920
 
 
 
 E-fermi :  -2.7199     XC(G=0):  -6.1724     alpha+bet : -5.8253

 Fermi energy:        -2.7198541738

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -106.6751      1.00000
      2    -106.6737      1.00000
      3    -106.6729      1.00000
      4    -106.6727      1.00000
      5    -106.6709      1.00000
      6    -106.6706      1.00000
      7    -106.6703      1.00000
      8    -106.6696      1.00000
      9    -106.6696      1.00000
     10    -106.6677      1.00000
     11    -106.6671      1.00000
     12    -106.6668      1.00000
     13    -106.6655      1.00000
     14    -106.6636      1.00000
     15    -106.6627      1.00000
     16    -106.6615      1.00000
     17    -106.6588      1.00000
     18    -106.6563      1.00000
     19     -66.4171      1.00000
     20     -66.4157      1.00000
     21     -66.4147      1.00000
     22     -66.4146      1.00000
     23     -66.4127      1.00000
     24     -66.4125      1.00000
     25     -66.4124      1.00000
     26     -66.4117      1.00000
     27     -66.4115      1.00000
     28     -66.4098      1.00000
     29     -66.4091      1.00000
     30     -66.4089      1.00000
     31     -66.4075      1.00000
     32     -66.4057      1.00000
     33     -66.4048      1.00000
     34     -66.4039      1.00000
     35     -66.4035      1.00000
     36     -66.4028      1.00000
     37     -66.4019      1.00000
     38     -66.4017      1.00000
     39     -66.4010      1.00000
     40     -66.3999      1.00000
     41     -66.3996      1.00000
     42     -66.3991      1.00000
     43     -66.3985      1.00000
     44     -66.3985      1.00000
     45     -66.3983      1.00000
     46     -66.3968      1.00000
     47     -66.3960      1.00000
     48     -66.3957      1.00000
     49     -66.3944      1.00000
     50     -66.3925      1.00000
     51     -66.3915      1.00000
     52     -66.3914      1.00000
     53     -66.3903      1.00000
     54     -66.3898      1.00000
     55     -66.3890      1.00000
     56     -66.3889      1.00000
     57     -66.3877      1.00000
     58     -66.3871      1.00000
     59     -66.3868      1.00000
     60     -66.3864      1.00000
     61     -66.3858      1.00000
     62     -66.3857      1.00000
     63     -66.3852      1.00000
     64     -66.3839      1.00000
     65     -66.3833      1.00000
     66     -66.3829      1.00000
     67     -66.3816      1.00000
     68     -66.3798      1.00000
     69     -66.3788      1.00000
     70     -66.3777      1.00000
     71     -66.3750      1.00000
     72     -66.3723      1.00000
     73     -24.4345      1.00000
     74     -24.3422      1.00000
     75     -24.3402      1.00000
     76     -24.3103      1.00000
     77     -24.3090      1.00000
     78     -24.3082      1.00000
     79     -24.3069      1.00000
     80     -24.2461      1.00000
     81     -24.2442      1.00000
     82     -24.2185      1.00000
     83     -24.2161      1.00000
     84     -24.2034      1.00000
     85     -24.2016      1.00000
     86     -24.1933      1.00000
     87     -24.1921      1.00000
     88     -24.1909      1.00000
     89     -24.1894      1.00000
     90     -24.1706      1.00000
     91     -22.1215      1.00000
     92     -22.1197      1.00000
     93     -22.1187      1.00000
     94     -22.1182      1.00000
     95     -22.1166      1.00000
     96     -22.1155      1.00000
     97     -22.1137      1.00000
     98     -22.1006      1.00000
     99     -22.0995      1.00000
    100     -22.0593      1.00000
    101     -22.0566      1.00000
    102     -21.9717      1.00000
    103     -21.9704      1.00000
    104     -21.9701      1.00000
    105     -21.9688      1.00000
    106     -21.8954      1.00000
    107     -21.8939      1.00000
    108     -21.7681      1.00000
    109     -21.7643      1.00000
    110     -21.7630      1.00000
    111     -21.7527      1.00000
    112     -21.7518      1.00000
    113     -21.7505      1.00000
    114     -21.7494      1.00000
    115     -21.7480      1.00000
    116     -21.7469      1.00000
    117     -21.7446      1.00000
    118     -21.7415      1.00000
    119     -21.7412      1.00000
    120     -21.7395      1.00000
    121     -21.7389      1.00000
    122     -21.7370      1.00000
    123     -21.7359      1.00000
    124     -21.7352      1.00000
    125     -21.7333      1.00000
    126     -21.7323      1.00000
    127     -21.7320      1.00000
    128     -21.7315      1.00000
    129     -21.7299      1.00000
    130     -21.7268      1.00000
    131     -21.7226      1.00000
    132     -21.7221      1.00000
    133     -21.7220      1.00000
    134     -21.7202      1.00000
    135     -21.7182      1.00000
    136     -21.7164      1.00000
    137     -21.7152      1.00000
    138     -21.7137      1.00000
    139     -21.7117      1.00000
    140     -21.7116      1.00000
    141     -21.7098      1.00000
    142     -21.7093      1.00000
    143     -21.7076      1.00000
    144     -21.7066      1.00000
    145     -12.6313      1.00000
    146     -12.1573      1.00000
    147     -12.1551      1.00000
    148     -11.9290      1.00000
    149     -11.9267      1.00000
    150     -11.9263      1.00000
    151     -11.9258      1.00000
    152     -11.6552      1.00000
    153     -11.6550      1.00000
    154     -11.3964      1.00000
    155     -11.3937      1.00000
    156     -11.3795      1.00000
    157     -11.3777      1.00000
    158     -11.3776      1.00000
    159     -11.3757      1.00000
    160     -11.3387      1.00000
    161     -11.3354      1.00000
    162     -11.3329      1.00000
    163     -10.2327      1.00000
    164     -10.0284      1.00000
    165     -10.0281      1.00000
    166     -10.0268      1.00000
    167     -10.0256      1.00000
    168      -9.9964      1.00000
    169      -9.9949      1.00000
    170      -9.7876      1.00000
    171      -9.7844      1.00000
    172      -9.6006      1.00000
    173      -9.5993      1.00000
    174      -9.1709      1.00000
    175      -9.1695      1.00000
    176      -9.1684      1.00000
    177      -9.1669      1.00000
    178      -9.0859      1.00000
    179      -9.0847      1.00000
    180      -8.9559      1.00000
    181      -8.9555      1.00000
    182      -8.9535      1.00000
    183      -8.9517      1.00000
    184      -8.9265      1.00000
    185      -8.8692      1.00000
    186      -8.8662      1.00000
    187      -8.8236      1.00000
    188      -8.8219      1.00000
    189      -8.7792      1.00000
    190      -8.7786      1.00000
    191      -8.7767      1.00000
    192      -8.7761      1.00000
    193      -8.7756      1.00000
    194      -8.7750      1.00000
    195      -8.6386      1.00000
    196      -8.5895      1.00000
    197      -8.5891      1.00000
    198      -8.5825      1.00000
    199      -8.5805      1.00000
    200      -8.5793      1.00000
    201      -8.5774      1.00000
    202      -8.5344      1.00000
    203      -8.5207      1.00000
    204      -8.5196      1.00000
    205      -8.4858      1.00000
    206      -8.4851      1.00000
    207      -8.4808      1.00000
    208      -8.4779      1.00000
    209      -8.4237      1.00000
    210      -8.2672      1.00000
    211      -8.2648      1.00000
    212      -8.2646      1.00000
    213      -8.2626      1.00000
    214      -8.1195      1.00000
    215      -8.1192      1.00000
    216      -8.0505      1.00000
    217      -6.4623      1.00000
    218      -6.4616      1.00000
    219      -6.4505      1.00000
    220      -6.4206      1.00000
    221      -6.4182      1.00000
    222      -6.3910      1.00000
    223      -6.3897      1.00000
    224      -6.3893      1.00000
    225      -6.3876      1.00000
    226      -6.3519      1.00000
    227      -6.3499      1.00000
    228      -6.3257      1.00000
    229      -6.3242      1.00000
    230      -6.2744      1.00000
    231      -6.2457      1.00000
    232      -6.2456      1.00000
    233      -6.2444      1.00000
    234      -6.2437      1.00000
    235      -6.1836      1.00000
    236      -6.1200      1.00000
    237      -6.1190      1.00000
    238      -6.1180      1.00000
    239      -6.1163      1.00000
    240      -6.0159      1.00000
    241      -6.0133      1.00000
    242      -6.0110      1.00000
    243      -6.0099      1.00000
    244      -5.6506      1.00000
    245      -5.6495      1.00000
    246      -5.6237      1.00000
    247      -5.5937      1.00000
    248      -5.5917      1.00000
    249      -5.5368      1.00000
    250      -5.4756      1.00000
    251      -5.4725      1.00000
    252      -5.4637      1.00000
    253      -5.4619      1.00000
    254      -5.4281      1.00000
    255      -5.4275      1.00000
    256      -5.4270      1.00000
    257      -5.4257      1.00000
    258      -5.3795      1.00000
    259      -5.3767      1.00000
    260      -5.2293      1.00000
    261      -5.2269      1.00000
    262      -5.2171      1.00000
    263      -5.1893      1.00000
    264      -5.1886      1.00000
    265      -5.1876      1.00000
    266      -5.1874      1.00000
    267      -5.1529      1.00000
    268      -5.1524      1.00000
    269      -5.1197      1.00000
    270      -5.1191      1.00000
    271      -5.1176      1.00000
    272      -5.1168      1.00000
    273      -5.0929      1.00000
    274      -5.0827      1.00000
    275      -5.0818      1.00000
    276      -5.0814      1.00000
    277      -5.0803      1.00000
    278      -5.0777      1.00000
    279      -5.0755      1.00000
    280      -5.0719      1.00000
    281      -5.0712      1.00000
    282      -5.0489      1.00000
    283      -5.0480      1.00000
    284      -5.0470      1.00000
    285      -5.0462      1.00000
    286      -5.0452      1.00000
    287      -5.0446      1.00000
    288      -5.0012      1.00000
    289      -4.9997      1.00000
    290      -4.9954      1.00000
    291      -4.9945      1.00000
    292      -4.9937      1.00000
    293      -4.9931      1.00000
    294      -4.9862      1.00000
    295      -4.9448      1.00000
    296      -4.9434      1.00000
    297      -4.9276      1.00000
    298      -4.9225      1.00000
    299      -4.9216      1.00000
    300      -4.8684      1.00000
    301      -4.8669      1.00000
    302      -4.8327      1.00000
    303      -4.8317      1.00000
    304      -4.8312      1.00000
    305      -4.8308      1.00000
    306      -4.7440      1.00000
    307      -4.0222      1.00000
    308      -4.0208      1.00000
    309      -4.0202      1.00000
    310      -4.0199      1.00000
    311      -4.0065      1.00000
    312      -4.0062      1.00000
    313      -3.9858      1.00000
    314      -3.9768      1.00000
    315      -3.9759      1.00000
    316      -3.9524      1.00000
    317      -3.9519      1.00000
    318      -3.9216      1.00000
    319      -3.9207      1.00000
    320      -3.9193      1.00000
    321      -3.9186      1.00000
    322      -3.9179      1.00000
    323      -3.9165      1.00000
    324      -3.8984      1.00000
    325      -3.8623      1.00000
    326      -3.8622      1.00000
    327      -3.8607      1.00000
    328      -3.8361      1.00000
    329      -3.8350      1.00000
    330      -3.8210      1.00000
    331      -3.8202      1.00000
    332      -3.8199      1.00000
    333      -3.8186      1.00000
    334      -3.6519      1.00000
    335      -3.4782      1.00000
    336      -3.4779      1.00000
    337      -3.4766      1.00000
    338      -3.4757      1.00000
    339      -3.4618      1.00000
    340      -3.4600      1.00000
    341      -3.3611      1.00000
    342      -3.3602      1.00000
    343      -3.3582      1.00000
    344      -3.3572      1.00000
    345      -3.2905      1.00000
    346      -3.2878      1.00000
    347      -3.2764      1.00000
    348      -3.2755      1.00000
    349      -3.2752      1.00000
    350      -3.2743      1.00000
    351      -3.2632      1.00000
    352      -3.2624      1.00000
    353      -3.1607      1.00000
    354      -3.1604      1.00000
    355      -3.1595      1.00000
    356      -3.1550      1.00000
    357      -3.1540      1.00000
    358      -3.1417      1.00000
    359      -3.1376      1.00000
    360      -3.1372      1.00000
    361       3.3043      0.00000
    362       4.0621      0.00000
    363       4.0643      0.00000
    364       4.7056      0.00000
    365       4.7068      0.00000
    366       4.7077      0.00000
    367       4.7087      0.00000
    368       4.9288      0.00000
    369       4.9290      0.00000
    370       5.1540      0.00000
    371       5.4829      0.00000
    372       5.4845      0.00000
    373       5.5003      0.00000
    374       5.5030      0.00000
    375       5.5427      0.00000
    376       5.5454      0.00000
    377       5.5956      0.00000
    378       5.5968      0.00000
    379       5.5969      0.00000
    380       5.5978      0.00000
    381       5.6345      0.00000
    382       6.3405      0.00000
    383       6.3407      0.00000
    384       6.3657      0.00000
    385       6.3689      0.00000
    386       6.4146      0.00000
    387       6.4338      0.00000
    388       6.6978      0.00000
    389       6.6996      0.00000
    390       6.7169      0.00000
    391       6.7215      0.00000
    392       6.7648      0.00000
    393       6.7663      0.00000
    394       6.7672      0.00000
    395       6.7682      0.00000
    396       6.8457      0.00000
    397       6.8461      0.00000
    398       6.8917      0.00000
    399       6.8929      0.00000
    400       6.8963      0.00000
    401       6.8970      0.00000
    402       6.8988      0.00000
    403       6.9004      0.00000
    404       6.9212      0.00000
    405       6.9890      0.00000
    406       6.9898      0.00000
    407       6.9903      0.00000
    408       6.9916      0.00000
    409       7.0253      0.00000
    410       7.0346      0.00000
    411       7.1872      0.00000
    412       7.2094      0.00000
    413       7.2108      0.00000
    414       7.2262      0.00000
    415       7.2281      0.00000
    416       7.3947      0.00000
    417       7.3965      0.00000
    418       7.4009      0.00000
    419       7.4023      0.00000
    420       7.4320      0.00000
    421       7.4328      0.00000
    422       7.4363      0.00000
    423       7.5047      0.00000
    424       7.5057      0.00000
    425       7.5059      0.00000
    426       7.5064      0.00000
    427       7.5080      0.00000
    428       7.5084      0.00000
    429       7.6036      0.00000
    430       7.6077      0.00000
    431       7.6598      0.00000
    432       7.7306      0.00000
    433       7.7319      0.00000
    434       7.7323      0.00000
    435       7.7328      0.00000
    436       7.8296      0.00000
    437       7.8349      0.00000
    438       7.8492      0.00000
    439       7.8507      0.00000
    440       7.8966      0.00000
    441       7.8972      0.00000
    442       7.8987      0.00000
    443       7.8992      0.00000
    444       8.0205      0.00000
    445       8.0225      0.00000
    446       8.0795      0.00000
    447       8.1505      0.00000
    448       8.1509      0.00000
    449       8.1518      0.00000
    450       8.1522      0.00000
    451       8.1791      0.00000
    452       8.2859      0.00000
    453       8.2864      0.00000
    454       8.2874      0.00000
    455       8.2890      0.00000
    456       8.3425      0.00000
    457       8.3428      0.00000
    458       8.3617      0.00000
    459       8.3633      0.00000
    460       8.4088      0.00000
    461       8.4949      0.00000
    462       8.4959      0.00000
    463       8.6560      0.00000
    464       8.6561      0.00000
    465       8.6571      0.00000
    466       8.6585      0.00000
    467       8.6604      0.00000
    468       8.6615      0.00000
    469       8.7684      0.00000
    470       8.7696      0.00000
    471       8.7700      0.00000
    472       8.7721      0.00000
    473       8.7794      0.00000
    474       8.7817      0.00000
    475       8.9104      0.00000
    476       8.9119      0.00000
    477       8.9303      0.00000
    478       8.9324      0.00000
    479       8.9394      0.00000
    480       8.9402      0.00000
    481       8.9945      0.00000
    482       9.0242      0.00000
    483       9.0480      0.00000
    484       9.0487      0.00000
    485       9.0501      0.00000
    486       9.0552      0.00000
    487       9.1001      0.00000
    488       9.1253      0.00000
    489       9.1760      0.00000
    490       9.2278      0.00000
 Fermi energy:        -2.7198541738

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -106.6751      1.00000
      2    -106.6737      1.00000
      3    -106.6729      1.00000
      4    -106.6727      1.00000
      5    -106.6709      1.00000
      6    -106.6706      1.00000
      7    -106.6703      1.00000
      8    -106.6696      1.00000
      9    -106.6696      1.00000
     10    -106.6677      1.00000
     11    -106.6671      1.00000
     12    -106.6668      1.00000
     13    -106.6655      1.00000
     14    -106.6636      1.00000
     15    -106.6627      1.00000
     16    -106.6615      1.00000
     17    -106.6588      1.00000
     18    -106.6563      1.00000
     19     -66.4171      1.00000
     20     -66.4157      1.00000
     21     -66.4147      1.00000
     22     -66.4146      1.00000
     23     -66.4127      1.00000
     24     -66.4125      1.00000
     25     -66.4124      1.00000
     26     -66.4117      1.00000
     27     -66.4115      1.00000
     28     -66.4098      1.00000
     29     -66.4091      1.00000
     30     -66.4089      1.00000
     31     -66.4075      1.00000
     32     -66.4057      1.00000
     33     -66.4048      1.00000
     34     -66.4039      1.00000
     35     -66.4035      1.00000
     36     -66.4028      1.00000
     37     -66.4019      1.00000
     38     -66.4017      1.00000
     39     -66.4010      1.00000
     40     -66.3999      1.00000
     41     -66.3996      1.00000
     42     -66.3991      1.00000
     43     -66.3985      1.00000
     44     -66.3985      1.00000
     45     -66.3983      1.00000
     46     -66.3968      1.00000
     47     -66.3960      1.00000
     48     -66.3957      1.00000
     49     -66.3944      1.00000
     50     -66.3925      1.00000
     51     -66.3915      1.00000
     52     -66.3914      1.00000
     53     -66.3903      1.00000
     54     -66.3898      1.00000
     55     -66.3890      1.00000
     56     -66.3889      1.00000
     57     -66.3877      1.00000
     58     -66.3871      1.00000
     59     -66.3868      1.00000
     60     -66.3864      1.00000
     61     -66.3858      1.00000
     62     -66.3857      1.00000
     63     -66.3852      1.00000
     64     -66.3839      1.00000
     65     -66.3833      1.00000
     66     -66.3829      1.00000
     67     -66.3816      1.00000
     68     -66.3798      1.00000
     69     -66.3788      1.00000
     70     -66.3777      1.00000
     71     -66.3750      1.00000
     72     -66.3723      1.00000
     73     -24.4345      1.00000
     74     -24.3422      1.00000
     75     -24.3402      1.00000
     76     -24.3103      1.00000
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     78     -24.3082      1.00000
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     80     -24.2461      1.00000
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     82     -24.2185      1.00000
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     84     -24.2034      1.00000
     85     -24.2016      1.00000
     86     -24.1933      1.00000
     87     -24.1921      1.00000
     88     -24.1909      1.00000
     89     -24.1894      1.00000
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     92     -22.1197      1.00000
     93     -22.1187      1.00000
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    160     -11.3387      1.00000
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    169      -9.9949      1.00000
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    198      -8.5825      1.00000
    199      -8.5805      1.00000
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    210      -8.2672      1.00000
    211      -8.2648      1.00000
    212      -8.2646      1.00000
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    217      -6.4623      1.00000
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    220      -6.4206      1.00000
    221      -6.4182      1.00000
    222      -6.3910      1.00000
    223      -6.3897      1.00000
    224      -6.3893      1.00000
    225      -6.3876      1.00000
    226      -6.3519      1.00000
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    228      -6.3257      1.00000
    229      -6.3242      1.00000
    230      -6.2744      1.00000
    231      -6.2457      1.00000
    232      -6.2456      1.00000
    233      -6.2444      1.00000
    234      -6.2437      1.00000
    235      -6.1836      1.00000
    236      -6.1200      1.00000
    237      -6.1190      1.00000
    238      -6.1180      1.00000
    239      -6.1163      1.00000
    240      -6.0159      1.00000
    241      -6.0133      1.00000
    242      -6.0110      1.00000
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    244      -5.6506      1.00000
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    246      -5.6237      1.00000
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    248      -5.5917      1.00000
    249      -5.5368      1.00000
    250      -5.4756      1.00000
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    254      -5.4281      1.00000
    255      -5.4275      1.00000
    256      -5.4270      1.00000
    257      -5.4257      1.00000
    258      -5.3795      1.00000
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    260      -5.2293      1.00000
    261      -5.2269      1.00000
    262      -5.2171      1.00000
    263      -5.1893      1.00000
    264      -5.1886      1.00000
    265      -5.1876      1.00000
    266      -5.1874      1.00000
    267      -5.1529      1.00000
    268      -5.1524      1.00000
    269      -5.1197      1.00000
    270      -5.1191      1.00000
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    272      -5.1168      1.00000
    273      -5.0929      1.00000
    274      -5.0827      1.00000
    275      -5.0818      1.00000
    276      -5.0814      1.00000
    277      -5.0803      1.00000
    278      -5.0777      1.00000
    279      -5.0755      1.00000
    280      -5.0719      1.00000
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    282      -5.0489      1.00000
    283      -5.0480      1.00000
    284      -5.0470      1.00000
    285      -5.0462      1.00000
    286      -5.0452      1.00000
    287      -5.0446      1.00000
    288      -5.0012      1.00000
    289      -4.9997      1.00000
    290      -4.9954      1.00000
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    292      -4.9937      1.00000
    293      -4.9931      1.00000
    294      -4.9862      1.00000
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    300      -4.8684      1.00000
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    305      -4.8308      1.00000
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    310      -4.0199      1.00000
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    313      -3.9858      1.00000
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    358      -3.1417      1.00000
    359      -3.1376      1.00000
    360      -3.1372      1.00000
    361       3.3043      0.00000
    362       4.0621      0.00000
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    364       4.7056      0.00000
    365       4.7068      0.00000
    366       4.7077      0.00000
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    368       4.9288      0.00000
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    370       5.1540      0.00000
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    382       6.3405      0.00000
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    395       6.7682      0.00000
    396       6.8457      0.00000
    397       6.8461      0.00000
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    482       9.0266      0.00000
    483       9.0489      0.00000
    484       9.0504      0.00000
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    488       9.1255      0.00000
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    490       9.2240      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-68.704  69.199  19.253  -0.008   0.007  -0.006   0.008  -0.007
 69.199 -69.732 -18.932   0.008  -0.007   0.006  -0.008   0.007
 19.253 -18.932   6.186   0.002  -0.001   0.001  -0.002   0.001
 -0.008   0.008   0.002 -66.404   0.002  -0.005  67.081  -0.002
  0.007  -0.007  -0.001   0.002 -66.407  -0.006  -0.002  67.084
 -0.006   0.006   0.001  -0.005  -0.006 -66.412   0.005   0.006
  0.008  -0.008  -0.002  67.081  -0.002   0.005 -68.043   0.002
 -0.007   0.007   0.001  -0.002  67.084   0.006   0.002 -68.046
  0.006  -0.006  -0.001   0.005   0.006  67.089  -0.004  -0.006
  0.001  -0.002   0.000   4.197  -0.000   0.000  -4.225   0.000
 -0.001   0.001  -0.001  -0.000   4.198   0.001   0.000  -4.226
  0.001  -0.001   0.000   0.000   0.001   4.198  -0.000  -0.001
 -0.001   0.002   0.005  -0.003   0.000  -0.002   0.007  -0.001
  0.000  -0.000  -0.001   0.000  -0.001   0.000   0.001   0.002
  0.000  -0.001  -0.001   0.001   0.003   0.002  -0.000  -0.007
 -0.001   0.002   0.004   0.000   0.001  -0.001  -0.001  -0.003
 -0.001   0.001   0.003   0.000  -0.000   0.000   0.002   0.001
  0.003  -0.004  -0.003   0.020  -0.002   0.011  -0.022   0.003
 -0.001   0.002   0.001   0.003   0.005  -0.002  -0.004  -0.005
 -0.001   0.001   0.000  -0.002  -0.019  -0.012   0.002   0.022
  0.004  -0.005  -0.004  -0.002  -0.009   0.008   0.003   0.010
  0.003  -0.004  -0.003   0.003   0.002  -0.007  -0.004  -0.002
 pseudopotential strength for first ion, spin component:           2
-68.704  69.199  19.253  -0.008   0.007  -0.006   0.008  -0.007
 69.199 -69.732 -18.932   0.008  -0.007   0.006  -0.008   0.007
 19.253 -18.932   6.186   0.002  -0.001   0.001  -0.002   0.001
 -0.008   0.008   0.002 -66.404   0.002  -0.005  67.081  -0.002
  0.007  -0.007  -0.001   0.002 -66.407  -0.006  -0.002  67.084
 -0.006   0.006   0.001  -0.005  -0.006 -66.412   0.005   0.006
  0.008  -0.008  -0.002  67.081  -0.002   0.005 -68.043   0.002
 -0.007   0.007   0.001  -0.002  67.084   0.006   0.002 -68.046
  0.006  -0.006  -0.001   0.005   0.006  67.089  -0.004  -0.006
  0.001  -0.002   0.000   4.197  -0.000   0.000  -4.225   0.000
 -0.001   0.001  -0.001  -0.000   4.198   0.001   0.000  -4.226
  0.001  -0.001   0.000   0.000   0.001   4.198  -0.000  -0.001
 -0.001   0.002   0.005  -0.003   0.000  -0.002   0.007  -0.001
  0.000  -0.000  -0.001   0.000  -0.001   0.000   0.001   0.002
  0.000  -0.001  -0.001   0.001   0.003   0.002  -0.000  -0.007
 -0.001   0.002   0.004   0.000   0.001  -0.001  -0.001  -0.003
 -0.001   0.001   0.003   0.000  -0.000   0.000   0.002   0.001
  0.003  -0.004  -0.003   0.020  -0.002   0.011  -0.022   0.003
 -0.001   0.002   0.001   0.003   0.005  -0.002  -0.004  -0.005
 -0.001   0.001   0.000  -0.002  -0.019  -0.012   0.002   0.022
  0.004  -0.005  -0.004  -0.002  -0.009   0.008   0.003   0.010
  0.003  -0.004  -0.003   0.003   0.002  -0.007  -0.004  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.660   1.502   0.966   0.037   0.007   0.022   0.037  -0.009   0.024   0.016  -0.002   0.010  -0.009  -0.005   0.004  -0.004
  1.502   2.365   0.868   0.039   0.001   0.025   0.040  -0.016   0.028   0.015  -0.001   0.010  -0.009  -0.005   0.004  -0.004
  0.966   0.868   0.527  -0.004   0.002  -0.004  -0.004   0.005  -0.004  -0.012   0.012  -0.009  -0.008   0.003   0.000  -0.009
  0.037   0.039  -0.004   3.289  -0.011  -0.028   1.252  -0.013  -0.023   0.665   0.000  -0.014  -0.157  -0.073  -0.007   0.020
  0.007   0.001   0.002  -0.011   3.306  -0.018  -0.013   1.270  -0.013   0.000   0.664  -0.013   0.021  -0.005   0.154   0.109
  0.022   0.025  -0.004  -0.028  -0.018   3.273  -0.023  -0.013   1.246  -0.014  -0.013   0.652  -0.068   0.021   0.093  -0.107
  0.037   0.040  -0.004   1.252  -0.013  -0.023   1.213  -0.015  -0.018   0.707   0.001  -0.016  -0.159  -0.074  -0.007   0.020
 -0.009  -0.016   0.005  -0.013   1.270  -0.013  -0.015   1.233  -0.009   0.001   0.706  -0.015   0.021  -0.005   0.157   0.111
  0.024   0.028  -0.004  -0.023  -0.013   1.246  -0.018  -0.009   1.218  -0.016  -0.014   0.691  -0.069   0.022   0.095  -0.109
  0.016   0.015  -0.012   0.665   0.000  -0.014   0.707   0.001  -0.016   0.488   0.010  -0.018  -0.090  -0.037  -0.004   0.012
 -0.002  -0.001   0.012   0.000   0.664  -0.013   0.001   0.706  -0.014   0.010   0.476  -0.021   0.014  -0.006   0.088   0.059
  0.010   0.010  -0.009  -0.014  -0.013   0.652  -0.016  -0.015   0.691  -0.018  -0.021   0.455  -0.039   0.014   0.053  -0.060
 -0.009  -0.009  -0.008  -0.157   0.021  -0.068  -0.159   0.021  -0.069  -0.090   0.014  -0.039   0.054   0.010  -0.003   0.007
 -0.005  -0.005   0.003  -0.073  -0.005   0.021  -0.074  -0.005   0.022  -0.037  -0.006   0.014   0.010   0.028   0.001  -0.005
  0.004   0.004   0.000  -0.007   0.154   0.093  -0.007   0.157   0.095  -0.004   0.088   0.053  -0.003   0.001   0.058   0.006
 -0.004  -0.004  -0.009   0.020   0.109  -0.107   0.020   0.111  -0.109   0.012   0.059  -0.060   0.007  -0.005   0.006   0.045
  0.000   0.000  -0.005  -0.075  -0.016   0.105  -0.076  -0.016   0.107  -0.040  -0.009   0.060   0.003   0.007   0.009  -0.015
 -0.000  -0.000  -0.000  -0.009   0.001  -0.004  -0.008   0.001  -0.004  -0.004   0.001  -0.002   0.002   0.001  -0.000   0.000
 -0.000  -0.000  -0.000  -0.004  -0.000   0.001  -0.004  -0.000   0.001  -0.002  -0.000   0.001   0.001   0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.009   0.005  -0.000   0.008   0.005  -0.000   0.004   0.002  -0.000   0.000   0.002   0.000
 -0.000   0.000  -0.000   0.001   0.006  -0.006   0.001   0.006  -0.006   0.001   0.003  -0.003   0.000  -0.000   0.000   0.002
  0.000   0.000  -0.000  -0.004  -0.001   0.006  -0.004  -0.001   0.006  -0.002  -0.000   0.003   0.000   0.000   0.000  -0.001
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0091: real time      0.0092
    FORNL :  cpu time      0.2134: real time      0.2139
    STRESS:  cpu time      2.8384: real time      2.8465
    FORCOR:  cpu time      0.4345: real time      0.4355
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   673.10456   673.10456   673.10456
  Ewald    -368.12594  -372.83483  -736.63973    -0.62674     3.54386     2.24834
  Hartree 18833.86592 18831.99875 18393.34569     0.57998     0.97932     1.14689
  E(xc)   -4094.65524 -4094.64191 -4094.32945     0.01573    -0.00151    -0.00325
  Local  -34343.46240-34337.18564-33537.10281    -0.22260    -4.33597    -3.33355
  n-local  1802.03834  1801.89128  1800.70765    -0.12637     0.12898     0.04651
  augment  3908.77972  3908.82720  3909.31146     0.04432     0.00728    -0.00260
  Kinetic 13588.38926 13588.56242 13592.38113     0.14106    -0.09724    -0.09549
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06577    -0.27816     0.77852    -0.19463     0.22472     0.00685
  in kB      -0.04293    -0.18156     0.50816    -0.12704     0.14668     0.00447
  external pressure =        0.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2454.57
      direct lattice vectors                 reciprocal lattice vectors
    13.780070525 -0.000065949  0.000663642     0.072568770  0.041904172 -0.000004758
    -6.890446646 11.932731449 -0.000093216     0.000000401  0.083803341 -0.000000727
     0.000903956  0.000129560 14.927463438    -0.000003226 -0.000001340  0.066990618

  length of vectors
    13.780070541 13.779271927 14.927463466     0.083798485  0.083803341  0.066990618


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.207E+03 -.140E+03 0.159E+03   0.206E+03 0.139E+03 -.158E+03   0.519E+00 0.639E+00 -.499E+00
   0.224E+03 -.109E+03 0.158E+03   -.223E+03 0.109E+03 -.157E+03   -.782E+00 0.108E+00 -.432E+00
   -.180E+02 0.249E+03 0.158E+03   0.176E+02 -.248E+03 -.158E+03   0.354E+00 -.784E+00 -.458E+00
   -.223E+03 0.109E+03 -.157E+03   0.223E+03 -.109E+03 0.157E+03   0.752E+00 -.652E-01 0.433E+00
   0.176E+02 -.248E+03 -.158E+03   -.173E+02 0.248E+03 0.157E+03   -.285E+00 0.716E+00 0.469E+00
   0.206E+03 0.140E+03 -.158E+03   -.206E+03 -.139E+03 0.157E+03   -.458E+00 -.640E+00 0.455E+00
   -.179E+02 0.248E+03 0.158E+03   0.175E+02 -.247E+03 -.158E+03   0.331E+00 -.709E+00 -.473E+00
   -.206E+03 -.140E+03 0.157E+03   0.205E+03 0.139E+03 -.157E+03   0.442E+00 0.623E+00 -.426E+00
   -.206E+03 -.140E+03 0.158E+03   0.205E+03 0.139E+03 -.158E+03   0.491E+00 0.714E+00 -.478E+00
   -.180E+02 0.248E+03 0.158E+03   0.176E+02 -.247E+03 -.158E+03   0.335E+00 -.724E+00 -.475E+00
   -.224E+03 0.109E+03 -.158E+03   0.223E+03 -.109E+03 0.157E+03   0.833E+00 -.759E-01 0.439E+00
   -.224E+03 0.109E+03 -.158E+03   0.223E+03 -.109E+03 0.158E+03   0.835E+00 -.901E-01 0.481E+00
   0.223E+03 -.109E+03 0.158E+03   -.223E+03 0.109E+03 -.158E+03   -.740E+00 0.129E+00 -.462E+00
   0.224E+03 -.109E+03 0.158E+03   -.223E+03 0.109E+03 -.157E+03   -.786E+00 0.892E-01 -.427E+00
   0.175E+02 -.249E+03 -.158E+03   -.172E+02 0.248E+03 0.158E+03   -.288E+00 0.791E+00 0.462E+00
   0.206E+03 0.140E+03 -.158E+03   -.206E+03 -.139E+03 0.158E+03   -.472E+00 -.650E+00 0.461E+00
   0.178E+02 -.248E+03 -.158E+03   -.175E+02 0.248E+03 0.158E+03   -.327E+00 0.738E+00 0.474E+00
   0.206E+03 0.139E+03 -.158E+03   -.205E+03 -.139E+03 0.158E+03   -.441E+00 -.626E+00 0.480E+00
   -.153E+02 -.117E+03 -.820E+02   0.151E+02 0.117E+03 0.817E+02   0.153E+00 0.266E+00 0.271E+00
   -.152E+02 -.117E+03 -.820E+02   0.150E+02 0.117E+03 0.817E+02   0.144E+00 0.296E+00 0.252E+00
   0.109E+03 0.454E+02 -.821E+02   -.109E+03 -.454E+02 0.819E+02   -.308E+00 -.553E-01 0.311E+00
   0.109E+03 0.455E+02 -.821E+02   -.108E+03 -.455E+02 0.819E+02   -.296E+00 -.514E-01 0.302E+00
   0.109E+03 0.454E+02 -.820E+02   -.108E+03 -.454E+02 0.817E+02   -.306E+00 -.277E-01 0.298E+00
   -.154E+02 -.117E+03 -.821E+02   0.152E+02 0.117E+03 0.818E+02   0.145E+00 0.284E+00 0.282E+00
   0.936E+02 -.716E+02 0.820E+02   -.934E+02 0.713E+02 -.818E+02   -.152E+00 0.306E+00 -.306E+00
   0.938E+02 -.715E+02 0.821E+02   -.936E+02 0.712E+02 -.818E+02   -.193E+00 0.262E+00 -.287E+00
   -.935E+02 0.715E+02 -.821E+02   0.934E+02 -.713E+02 0.818E+02   0.159E+00 -.262E+00 0.304E+00
   -.935E+02 0.716E+02 -.821E+02   0.934E+02 -.713E+02 0.818E+02   0.163E+00 -.278E+00 0.280E+00
   -.937E+02 0.715E+02 -.818E+02   0.935E+02 -.713E+02 0.815E+02   0.164E+00 -.298E+00 0.279E+00
   0.152E+02 0.117E+03 0.819E+02   -.150E+02 -.116E+03 -.816E+02   -.128E+00 -.274E+00 -.273E+00
   -.109E+03 -.453E+02 0.821E+02   0.108E+03 0.453E+02 -.818E+02   0.285E+00 0.189E-01 -.304E+00
   0.152E+02 0.117E+03 0.820E+02   -.151E+02 -.117E+03 -.817E+02   -.128E+00 -.279E+00 -.280E+00
   0.152E+02 0.117E+03 0.820E+02   -.151E+02 -.117E+03 -.817E+02   -.125E+00 -.264E+00 -.252E+00
   -.109E+03 -.455E+02 0.821E+02   0.109E+03 0.455E+02 -.819E+02   0.314E+00 0.755E-01 -.315E+00
   0.936E+02 -.716E+02 0.822E+02   -.935E+02 0.713E+02 -.819E+02   -.167E+00 0.287E+00 -.279E+00
   -.109E+03 -.454E+02 0.820E+02   0.109E+03 0.454E+02 -.817E+02   0.312E+00 0.303E-01 -.283E+00
   -.149E+03 0.111E+02 -.216E+03   0.153E+03 -.374E+02 0.228E+03   -.428E+01 0.264E+02 -.121E+02
   -.149E+03 0.114E+02 -.217E+03   0.153E+03 -.377E+02 0.229E+03   -.429E+01 0.264E+02 -.121E+02
   0.656E+02 -.135E+03 -.216E+03   -.449E+02 0.151E+03 0.228E+03   -.207E+02 -.169E+02 -.120E+02
   -.837E+02 -.123E+03 0.216E+03   0.109E+03 0.113E+03 -.228E+03   -.249E+02 0.952E+01 0.121E+02
   0.148E+03 -.107E+02 0.216E+03   -.153E+03 0.370E+02 -.228E+03   0.421E+01 -.264E+02 0.120E+02
   0.655E+02 -.134E+03 -.216E+03   -.449E+02 0.151E+03 0.228E+03   -.207E+02 -.168E+02 -.121E+02
   -.841E+02 -.123E+03 0.217E+03   0.109E+03 0.114E+03 -.229E+03   -.250E+02 0.948E+01 0.121E+02
   0.647E+02 -.134E+03 -.216E+03   -.440E+02 0.151E+03 0.229E+03   -.207E+02 -.169E+02 -.121E+02
   0.149E+03 -.108E+02 0.217E+03   -.153E+03 0.371E+02 -.229E+03   0.429E+01 -.264E+02 0.121E+02
   0.149E+03 -.108E+02 0.217E+03   -.154E+03 0.371E+02 -.229E+03   0.431E+01 -.264E+02 0.121E+02
   -.148E+03 0.113E+02 -.217E+03   0.153E+03 -.376E+02 0.229E+03   -.425E+01 0.264E+02 -.121E+02
   -.839E+02 -.123E+03 0.216E+03   0.109E+03 0.113E+03 -.228E+03   -.250E+02 0.949E+01 0.121E+02
   0.837E+02 0.124E+03 -.216E+03   -.109E+03 -.114E+03 0.228E+03   0.250E+02 -.949E+01 -.120E+02
   -.648E+02 0.134E+03 0.216E+03   0.441E+02 -.151E+03 -.228E+03   0.207E+02 0.168E+02 0.121E+02
   0.836E+02 0.123E+03 -.216E+03   -.109E+03 -.114E+03 0.228E+03   0.250E+02 -.951E+01 -.121E+02
   -.650E+02 0.134E+03 0.216E+03   0.443E+02 -.151E+03 -.228E+03   0.207E+02 0.169E+02 0.121E+02
   0.836E+02 0.123E+03 -.216E+03   -.109E+03 -.114E+03 0.228E+03   0.250E+02 -.950E+01 -.121E+02
   -.650E+02 0.134E+03 0.216E+03   0.443E+02 -.151E+03 -.228E+03   0.207E+02 0.169E+02 0.120E+02
   -.209E+03 -.251E+03 0.206E+02   0.205E+03 0.278E+03 -.760E+01   0.381E+01 -.265E+02 -.130E+02
   -.209E+03 -.251E+03 0.202E+02   0.205E+03 0.278E+03 -.725E+01   0.381E+01 -.265E+02 -.130E+02
   0.322E+03 -.563E+02 0.208E+02   -.343E+03 0.399E+02 -.777E+01   0.210E+02 0.166E+02 -.130E+02
   -.113E+03 0.307E+03 0.207E+02   0.138E+03 -.317E+03 -.772E+01   -.249E+02 0.101E+02 -.130E+02
   -.210E+03 -.251E+03 0.206E+02   0.206E+03 0.278E+03 -.765E+01   0.379E+01 -.265E+02 -.130E+02
   0.322E+03 -.557E+02 0.208E+02   -.343E+03 0.393E+02 -.785E+01   0.211E+02 0.166E+02 -.130E+02
   -.113E+03 0.307E+03 0.201E+02   0.138E+03 -.317E+03 -.712E+01   -.249E+02 0.100E+02 -.130E+02
   0.322E+03 -.556E+02 0.207E+02   -.343E+03 0.392E+02 -.775E+01   0.211E+02 0.165E+02 -.130E+02
   -.113E+03 0.307E+03 0.213E+02   0.138E+03 -.317E+03 -.836E+01   -.249E+02 0.100E+02 -.130E+02
   0.113E+03 -.307E+03 -.207E+02   -.138E+03 0.317E+03 0.770E+01   0.249E+02 -.100E+02 0.130E+02
   -.322E+03 0.555E+02 -.213E+02   0.343E+03 -.390E+02 0.835E+01   -.210E+02 -.166E+02 0.129E+02
   0.113E+03 -.307E+03 -.205E+02   -.137E+03 0.317E+03 0.750E+01   0.248E+02 -.100E+02 0.130E+02
   0.113E+03 -.306E+03 -.203E+02   -.138E+03 0.316E+03 0.730E+01   0.249E+02 -.999E+01 0.130E+02
   -.322E+03 0.566E+02 -.209E+02   0.343E+03 -.401E+02 0.792E+01   -.211E+02 -.165E+02 0.130E+02
   -.322E+03 0.551E+02 -.203E+02   0.343E+03 -.385E+02 0.738E+01   -.211E+02 -.166E+02 0.130E+02
   0.209E+03 0.251E+03 -.205E+02   -.206E+03 -.278E+03 0.757E+01   -.374E+01 0.266E+02 0.130E+02
   0.209E+03 0.251E+03 -.208E+02   -.205E+03 -.278E+03 0.793E+01   -.380E+01 0.266E+02 0.129E+02
   0.210E+03 0.251E+03 -.202E+02   -.206E+03 -.277E+03 0.715E+01   -.374E+01 0.265E+02 0.131E+02
   0.611E+02 -.181E+03 -.290E+03   -.400E+02 0.188E+03 0.309E+03   -.212E+02 -.730E+01 -.192E+02
   0.606E+02 -.181E+03 -.290E+03   -.395E+02 0.188E+03 0.309E+03   -.212E+02 -.738E+01 -.191E+02
   0.127E+03 0.143E+03 -.289E+03   -.143E+03 -.128E+03 0.308E+03   0.170E+02 -.146E+02 -.191E+02
   -.604E+02 0.180E+03 0.290E+03   0.393E+02 -.187E+03 -.309E+03   0.212E+02 0.731E+01 0.192E+02
   -.126E+03 -.143E+03 0.290E+03   0.143E+03 0.128E+03 -.309E+03   -.169E+02 0.147E+02 0.191E+02
   0.126E+03 0.143E+03 -.290E+03   -.142E+03 -.128E+03 0.309E+03   0.169E+02 -.147E+02 -.192E+02
   -.601E+02 0.181E+03 0.290E+03   0.389E+02 -.189E+03 -.309E+03   0.212E+02 0.745E+01 0.192E+02
   0.126E+03 0.142E+03 -.290E+03   -.143E+03 -.128E+03 0.309E+03   0.169E+02 -.147E+02 -.192E+02
   -.126E+03 -.143E+03 0.290E+03   0.143E+03 0.129E+03 -.309E+03   -.170E+02 0.147E+02 0.192E+02
   -.126E+03 -.143E+03 0.290E+03   0.143E+03 0.128E+03 -.309E+03   -.170E+02 0.147E+02 0.192E+02
   0.605E+02 -.180E+03 -.290E+03   -.394E+02 0.187E+03 0.309E+03   -.212E+02 -.725E+01 -.191E+02
   -.606E+02 0.180E+03 0.290E+03   0.394E+02 -.188E+03 -.309E+03   0.212E+02 0.734E+01 0.192E+02
   0.187E+03 -.369E+02 0.290E+03   -.182E+03 0.587E+02 -.309E+03   -.430E+01 -.220E+02 0.192E+02
   -.187E+03 0.378E+02 -.290E+03   0.183E+03 -.598E+02 0.309E+03   0.417E+01 0.221E+02 -.192E+02
   0.187E+03 -.375E+02 0.290E+03   -.182E+03 0.594E+02 -.309E+03   -.428E+01 -.220E+02 0.192E+02
   0.187E+03 -.376E+02 0.290E+03   -.183E+03 0.596E+02 -.309E+03   -.418E+01 -.221E+02 0.192E+02
   -.187E+03 0.373E+02 -.290E+03   0.183E+03 -.592E+02 0.309E+03   0.424E+01 0.220E+02 -.192E+02
   -.187E+03 0.374E+02 -.290E+03   0.182E+03 -.594E+02 0.309E+03   0.425E+01 0.221E+02 -.192E+02
   0.159E+03 -.303E+03 -.699E+02   -.169E+03 0.321E+03 0.498E+02   0.103E+02 -.181E+02 0.203E+02
   0.159E+03 -.304E+03 -.702E+02   -.169E+03 0.322E+03 0.500E+02   0.103E+02 -.182E+02 0.203E+02
   0.183E+03 0.290E+03 -.699E+02   -.194E+03 -.308E+03 0.498E+02   0.106E+02 0.181E+02 0.202E+02
   -.342E+03 0.138E+02 -.697E+02   0.363E+03 -.140E+02 0.495E+02   -.209E+02 0.173E+00 0.203E+02
   0.183E+03 0.290E+03 -.701E+02   -.194E+03 -.308E+03 0.500E+02   0.106E+02 0.180E+02 0.202E+02
   0.183E+03 0.289E+03 -.697E+02   -.194E+03 -.307E+03 0.495E+02   0.105E+02 0.179E+02 0.203E+02
   -.342E+03 0.139E+02 -.705E+02   0.363E+03 -.141E+02 0.503E+02   -.208E+02 0.210E+00 0.203E+02
   -.342E+03 0.137E+02 -.702E+02   0.363E+03 -.139E+02 0.500E+02   -.209E+02 0.170E+00 0.203E+02
   0.159E+03 -.303E+03 -.695E+02   -.169E+03 0.321E+03 0.493E+02   0.103E+02 -.181E+02 0.203E+02
   0.342E+03 -.140E+02 0.694E+02   -.363E+03 0.142E+02 -.492E+02   0.209E+02 -.198E+00 -.202E+02
   -.159E+03 0.304E+03 0.700E+02   0.170E+03 -.322E+03 -.498E+02   -.103E+02 0.182E+02 -.203E+02
   0.342E+03 -.141E+02 0.704E+02   -.363E+03 0.143E+02 -.502E+02   0.208E+02 -.195E+00 -.203E+02
   0.342E+03 -.136E+02 0.699E+02   -.363E+03 0.137E+02 -.497E+02   0.208E+02 -.129E+00 -.202E+02
   -.159E+03 0.303E+03 0.703E+02   0.170E+03 -.321E+03 -.502E+02   -.103E+02 0.181E+02 -.203E+02
   -.160E+03 0.304E+03 0.703E+02   0.170E+03 -.322E+03 -.501E+02   -.104E+02 0.182E+02 -.203E+02
   -.183E+03 -.290E+03 0.691E+02   0.194E+03 0.308E+03 -.490E+02   -.105E+02 -.181E+02 -.202E+02
   -.183E+03 -.289E+03 0.700E+02   0.194E+03 0.307E+03 -.498E+02   -.105E+02 -.180E+02 -.203E+02
   -.183E+03 -.290E+03 0.701E+02   0.194E+03 0.308E+03 -.499E+02   -.106E+02 -.180E+02 -.203E+02
 -----------------------------------------------------------------------------------------------
   -.824E-01 -.520E+00 0.362E-01   0.173E-11 -.455E-12 -.141E-11   0.186E+00 0.570E+00 -.403E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -3.75224     11.90110     13.39282        -0.000603     -0.054839     -0.039588
     -1.54113      2.73230     13.39325         0.095861      0.034003      0.003402
      5.29380      9.23235     13.39413        -0.011773      0.000921     -0.016314
      8.43125      9.19963      1.53543        -0.066881      0.010178     -0.000433
      1.59601      2.70211      1.53648         0.069164     -0.057985     -0.020410
     10.64226      0.03168      1.53524         0.044087      0.047336      0.004232
     -1.59635      5.25336      8.41664        -0.029061      0.050811     -0.000787
      3.13818      7.92375      8.41722        -0.021880     -0.067714      0.026057
     10.02726      3.94463      3.44148         0.004199      0.010030     -0.004776
      5.29376      1.27596      3.44103        -0.047139      0.052222     -0.016418
      1.54105      5.22250     11.48624        -0.015603     -0.014061     -0.001746
      8.43046      1.24491      6.50890         0.001800     -0.045747      0.056802
     -1.54259     10.68781      8.41699         0.114885      0.043792     -0.013771
      5.34849      6.71040      3.44170         0.067471      0.028791      0.026844
      1.59613     10.65575     11.48677         0.068990      0.004112     -0.024198
     -3.13675      7.98731     11.48593         0.002735      0.051496      0.005982
      8.48687      6.67917      6.51070         0.029989     -0.032155      0.014811
      3.75196      4.00889      6.51041         0.034607      0.088130      0.036017
     -1.53283      2.73601      1.60829        -0.027511     -0.040462     -0.017648
     -1.53287     10.69110     11.55858        -0.033126      0.007978     -0.018252
     -1.60154      5.25917     11.55842         0.015603     -0.038120      0.019276
      5.28691      1.28147      6.58227         0.012573     -0.048558      0.029713
      5.28744      9.23689      1.60866         0.032595      0.010884      0.026702
      5.35618      6.71422      6.58505        -0.012798     -0.038658     -0.032624
     -3.13642      7.99498      8.34412         0.011102      0.013533     -0.017082
      3.75396      4.01799      3.36905         0.008893     -0.020047     -0.019857
      3.13643      7.91583     11.55973         0.000984     -0.009615      0.005206
     10.02665      3.93794      6.58386        -0.024762     -0.016427     -0.008535
     -3.75407     11.89331      1.60696        -0.029123     -0.027708      0.024659
      1.53394      5.21898      8.34445         0.028488      0.004889      0.010604
      1.60309     10.65068      8.34416        -0.059925      0.048918     -0.015539
      8.42402      1.24203      3.36846         0.010537      0.003298     -0.009405
      8.42445      9.19749     13.32024         0.014194      0.015675      0.026494
      8.49289      6.67382      3.36944        -0.017721      0.030832     -0.033106
     10.64556      0.03940     13.32016        -0.011703      0.004051      0.003091
      1.60334      2.69602     13.32065        -0.035912      0.016018      0.007042
     11.81550      1.28517      1.84431        -0.016713     -0.009054     -0.012822
     -1.96372      9.24092     11.79416        -0.025226     -0.044975     -0.010448
     -0.12954      5.61199     11.79314        -0.023619     -0.001706     -0.008554
     -2.09724      6.89569      8.10891         0.026536     -0.046267      0.008763
      1.96673      6.66916      8.10955         0.007894      0.008810      0.009757
      6.75959      1.63156      6.81700        -0.022291      0.000392     -0.013224
      4.79586     10.87414     13.08443         0.013764     -0.021246      0.006356
      6.75922      9.58888      1.84445         0.019504     -0.011228     -0.014961
     -4.92472     10.64834     13.08288         0.002523     -0.007279      0.012295
      8.85499      2.69278      3.13290        -0.001528     -0.010179      0.010779
      4.92422      5.26389      6.82054        -0.029421     -0.030577     -0.008560
      4.79417      2.91899      3.13310         0.006057     -0.032811      0.014713
      2.09547      9.01441     11.79440        -0.003296      0.001941     -0.006303
      0.13055     10.30059      8.10872        -0.019650     -0.000638      0.013546
      8.98630      5.03723      6.81898         0.007706      0.005320     -0.009303
      0.13131      2.34337     13.08541        -0.006639      0.006319      0.011959
      2.09634      1.05946      1.84414        -0.003546      0.023525     -0.015440
      7.02078      6.32206      3.13478        -0.012761      0.008182      0.011427
     11.44276      3.68591      2.48189         0.011097      0.006768      0.026897
     -2.33684     11.64107     12.43192        -0.004098      0.010311      0.040506
     -2.02155      4.08756     12.43337        -0.003271      0.055014     -0.007895
     11.25192      4.15771      7.45731        -0.018151     -0.013594      0.013815
      4.55296      7.66489      7.45849         0.032182      0.002469      0.014678
      4.86511      0.10978      7.45634         0.002301      0.045934     -0.002153
      4.36084      8.13641     12.43429        -0.009757      0.000015      0.026429
      4.86658      8.06556      2.48205        -0.012573      0.009176      0.016530
      4.36230      0.18090      2.47949        -0.006980     -0.008966      0.017006
     -4.36141      7.77479      7.47106        -0.008088      0.007072     -0.035346
      2.02319      3.86854     12.44770         0.005474     -0.034991     -0.010347
      2.52884      3.79748      2.49537         0.016012      0.019949     -0.005592
      2.52999     11.75107     12.44726        -0.008397     -0.002456     -0.037203
      8.91386      7.84543      2.49453        -0.000223     -0.070153      0.022805
      2.02421     11.82204      7.47042         0.000129      0.001850     -0.040297
      2.33681      4.26784      7.47066        -0.013075      0.002013     -0.023449
     -4.55134      8.24673     12.44727        -0.001256     -0.004999     -0.034052
      9.22713      0.29196      2.49369        -0.028631      0.008783     -0.005352
     -0.06477      2.87416      1.98213        -0.026722      0.005037      0.001122
     -0.06505     10.83003     11.93166         0.003438      0.001512      0.002171
     -2.45655      6.46090     11.93120         0.004686     -0.002014     -0.006038
      0.06581      5.08147      7.97062        -0.005637      0.004380      0.008651
      2.45627      9.44834      7.97142         0.005992     -0.010807     -0.003616
      4.43409      2.48398      6.95666         0.000504     -0.000235     -0.007479
      6.95634      9.05740     12.94726        -0.015175      0.006481      0.010065
      4.43351     10.43886      1.98300        -0.011814      0.012293     -0.011102
      2.45823      1.49429     12.94689        -0.009862      0.017650      0.004225
      9.34649      5.47156      2.99552         0.005293     -0.012955      0.010928
      6.82493      6.85126      6.95676        -0.006409      0.005619     -0.000138
      6.95566      1.10350      2.99531         0.010018      0.001862      0.012675
     -2.52094      9.33559      7.97012        -0.030168     -0.047755      0.004726
      2.52281      6.57423     11.93290         0.005430      0.029233     -0.011663
      4.36887      5.35822      2.99502        -0.016979     -0.016306      0.003888
     11.25857      1.38109     12.94703        -0.018848     -0.035282      0.003376
     -4.36850     10.55193      1.98214         0.027430      0.055930     -0.020411
      9.41134      2.59672      6.95745         0.019634      0.048202     -0.016933
     -1.75438      3.11776      0.14448         0.000778      0.013938      0.036999
     -1.75550     11.07352     10.09503         0.000382      0.011403      0.045462
     -1.82224      4.87451     10.09527        -0.012014     -0.004265      0.031326
      3.57966      7.91638     10.09665         0.002032     -0.003875      0.011204
      5.06522      0.89819      5.11904        -0.011447     -0.006290      0.032325
      5.06711      8.85511      0.14541        -0.018397     -0.016629      0.002828
     -3.31389     11.89278      0.14291         0.017000     -0.005182      0.057970
     10.46845      3.93784      5.11989         0.006264     -0.006586      0.047404
      5.13382      7.09592      5.12126         0.001018      0.011433      0.014154
     -3.57813      7.99550      9.80708        -0.015199      0.006809      0.010491
      1.75566      4.83557      9.80800        -0.005223     -0.007475     -0.040539
      3.31296      4.01773      4.83258        -0.023909      0.005659     -0.040993
     10.20398      0.03831     14.78375        -0.010904      0.006748     -0.021130
      8.64644      8.81601     14.78452        -0.003322     -0.007118     -0.061316
      8.64654      0.85902      4.83188        -0.000747     -0.011376     -0.063866
      1.82333     11.03497      9.80701         0.013101     -0.002492      0.023135
      1.82356      3.07897     14.78455         0.009906      0.002265     -0.031824
      8.71391      7.05730      4.83260         0.014652      0.011665     -0.031481
 -----------------------------------------------------------------------------------
    total drift:                                0.104078      0.050365     -0.004116


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -996.20691476 eV

  energy  without entropy=     -996.20691476  energy(sigma->0) =     -996.20691476
 
 d Force = 0.1076059E-02[-0.228E-02, 0.443E-02]  d Energy = 0.1380964E-02-0.305E-03
 d Force =-0.6077390E+01[-0.606E+01,-0.609E+01]  d Ewald  =-0.6129914E+01 0.525E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.4852: real time      1.4949


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.06577     -0.19481      0.00685
     -0.19463     -0.27816      0.22473
      0.00683      0.22472      0.77852
  FORCES: max atom, RMS     0.123717    0.044522
  FORCE total and by dimension    0.462689    0.114885
  Stress total and by dimension    0.929897    0.778516
 Conjugate gradient step on ions:
 trial-energy change:   -0.001381  1 .order   -0.001106   -0.004477    0.002266
  (g-gl).g = 0.639E-02      g.g   = 0.563E-02  gl.gl    = 0.112E-01
 g(Force)  = 0.553E-02   g(Stress)= 0.101E-03 ortho     =-0.754E-03
 gamma     =   0.57004
 trial     =   0.86055
 opt step  =   0.61443  (harmonic =   0.57139) maximal distance =0.00176458
 next E    =  -996.207232   (d E  =  -0.00170)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0183: real time      0.0185
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      41313.25 KBytes
  max/ min on nodes  :       1540.31        911.52

    ORTHCH:  cpu time      0.1525: real time      0.1529
    POTLOK:  cpu time      1.5872: real time      1.5910
    EDDIAG:  cpu time      0.4947: real time      0.4959
    CHARGE:  cpu time      0.1548: real time      0.1552
     LOOP+:  cpu time    227.7073: real time    228.3457


--------------------------------------- Ionic step        5  -------------------------------------------




--------------------------------------- Iteration      5(   1)  ---------------------------------------


    POTLOK:  cpu time      0.5224: real time      0.5236
    SETDIJ:  cpu time      1.0255: real time      1.0279
    TRIAL :  cpu time      1.7598: real time      1.7643
    CORREC:  cpu time      2.3255: real time      2.3312
    CHARGE:  cpu time      0.1359: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time      5.7761: real time      5.7903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1992292E-01  (-0.1533524E-01)
 number of electron     719.9999644 magnetization      -0.0000000
 augmentation part      132.8078570 magnetization      -0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11887348
  Ewald energy   TEWEN  =     -1479.06273839
  -Hartree energ DENC   =    -56059.24694640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.31326030
  PAW double counting   =     74476.52940123   -79792.57940795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17002.94458013
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.18699187 eV

  energy without entropy =     -996.18699187  energy(sigma->0) =     -996.18699187


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4783: real time      0.4794
    SETDIJ:  cpu time      1.0190: real time      1.0215
    TRIAL :  cpu time      1.9360: real time      1.9408
    CORREC:  cpu time      2.4228: real time      2.4290
    CHARGE:  cpu time      0.1365: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      5.9937: real time      6.0086

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1535096E-01  (-0.2488347E-02)
 number of electron     719.9999645 magnetization       0.0000000
 augmentation part      132.7806984 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11887348
  Ewald energy   TEWEN  =     -1479.06273839
  -Hartree energ DENC   =    -56057.25232861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26106946
  PAW double counting   =     74474.50598306   -79791.24131056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.21703725
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20234283 eV

  energy without entropy =     -996.20234283  energy(sigma->0) =     -996.20234283


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4841: real time      0.4853
    SETDIJ:  cpu time      1.0110: real time      1.0134
    TRIAL :  cpu time      1.7533: real time      1.7577
    CORREC:  cpu time      2.3964: real time      2.4023
    CHARGE:  cpu time      0.1359: real time      0.1362
    --------------------------------------------
      LOOP:  cpu time      5.7815: real time      5.7962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2294715E-02  (-0.1363514E-02)
 number of electron     719.9999644 magnetization       0.0000000
 augmentation part      132.8155022 magnetization       0.0000169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11887348
  Ewald energy   TEWEN  =     -1479.06273839
  -Hartree energ DENC   =    -56057.20385293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.27156616
  PAW double counting   =     74474.26512822   -79789.66948338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.60927668
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20463754 eV

  energy without entropy =     -996.20463754  energy(sigma->0) =     -996.20463754


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4694: real time      0.4705
    SETDIJ:  cpu time      1.0011: real time      1.0034
    TRIAL :  cpu time      1.8150: real time      1.8195
    CORREC:  cpu time      2.3209: real time      2.3266
    CHARGE:  cpu time      0.1492: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time      5.7567: real time      5.7710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1617592E-02  (-0.5105370E-03)
 number of electron     719.9999644 magnetization       0.0000000
 augmentation part      132.7922782 magnetization      -0.0000039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11887348
  Ewald energy   TEWEN  =     -1479.06273839
  -Hartree energ DENC   =    -56057.23139252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.27962379
  PAW double counting   =     74472.92115190   -79789.86553262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.05138677
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20625513 eV

  energy without entropy =     -996.20625513  energy(sigma->0) =     -996.20625513


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4981: real time      0.4993
    SETDIJ:  cpu time      1.0034: real time      1.0058
    TRIAL :  cpu time      1.7694: real time      1.7738
    CORREC:  cpu time      2.3272: real time      2.3330
    CHARGE:  cpu time      0.1362: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      5.7354: real time      5.7496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3064207E-03  (-0.2971939E-03)
 number of electron     719.9999644 magnetization       0.0000000
 augmentation part      132.7974118 magnetization      -0.0000157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11887348
  Ewald energy   TEWEN  =     -1479.06273839
  -Hartree energ DENC   =    -56057.49836413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.29543678
  PAW double counting   =     74473.19612229   -79789.06742438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.87361319
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20656155 eV

  energy without entropy =     -996.20656155  energy(sigma->0) =     -996.20656155


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4909: real time      0.4920
    SETDIJ:  cpu time      1.0060: real time      1.0084
    TRIAL :  cpu time      1.7441: real time      1.7484
    CORREC:  cpu time      2.3147: real time      2.3204
    CHARGE:  cpu time      0.1363: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      5.6932: real time      5.7072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3196266E-03  (-0.1362837E-03)
 number of electron     719.9999644 magnetization       0.0000000
 augmentation part      132.8022818 magnetization       0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11887348
  Ewald energy   TEWEN  =     -1479.06273839
  -Hartree energ DENC   =    -56057.46225810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.29163698
  PAW double counting   =     74472.94591242   -79789.06047403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.66297953
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20688118 eV

  energy without entropy =     -996.20688118  energy(sigma->0) =     -996.20688118


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4609: real time      0.4620
    SETDIJ:  cpu time      1.0045: real time      1.0069
    TRIAL :  cpu time      1.7737: real time      1.7782
    CORREC:  cpu time      2.3696: real time      2.3755
    CHARGE:  cpu time      0.1459: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      5.7556: real time      5.7700

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1878033E-03  (-0.6658150E-04)
 number of electron     719.9999644 magnetization      -0.0000000
 augmentation part      132.7965239 magnetization       0.0000110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11887348
  Ewald energy   TEWEN  =     -1479.06273839
  -Hartree energ DENC   =    -56057.36015579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.28455330
  PAW double counting   =     74472.67645021   -79789.02298843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.52620936
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20706898 eV

  energy without entropy =     -996.20706898  energy(sigma->0) =     -996.20706898


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4947: real time      0.4959
    SETDIJ:  cpu time      1.0062: real time      1.0085
    TRIAL :  cpu time      1.8397: real time      1.8443
    CORREC:  cpu time      2.3393: real time      2.3450
    CHARGE:  cpu time      0.1365: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      5.8175: real time      5.8319

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4175535E-04  (-0.5242512E-04)
 number of electron     719.9999644 magnetization      -0.0000000
 augmentation part      132.7978326 magnetization      -0.0000060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11887348
  Ewald energy   TEWEN  =     -1479.06273839
  -Hartree energ DENC   =    -56057.36152945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.28375014
  PAW double counting   =     74472.55042926   -79788.63774436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.78329741
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20711074 eV

  energy without entropy =     -996.20711074  energy(sigma->0) =     -996.20711074


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4738: real time      0.4749
    SETDIJ:  cpu time      0.9997: real time      1.0020
    TRIAL :  cpu time      1.7410: real time      1.7453
    CORREC:  cpu time      2.3054: real time      2.3111
    CHARGE:  cpu time      0.1361: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      5.6572: real time      5.6712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5604824E-04  (-0.2293137E-04)
 number of electron     719.9999644 magnetization       0.0000000
 augmentation part      132.7990680 magnetization      -0.0000045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11887348
  Ewald energy   TEWEN  =     -1479.06273839
  -Hartree energ DENC   =    -56057.39118589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.28502967
  PAW double counting   =     74472.21989968   -79788.37249493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.68969641
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20716679 eV

  energy without entropy =     -996.20716679  energy(sigma->0) =     -996.20716679


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4699: real time      0.4710
    SETDIJ:  cpu time      1.0104: real time      1.0128
    TRIAL :  cpu time      1.8273: real time      1.8319
    CORREC:  cpu time      2.3127: real time      2.3184
    CHARGE:  cpu time      0.1362: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      5.7575: real time      5.7718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2491073E-04  (-0.8619137E-05)
 number of electron     719.9999644 magnetization       0.0000000
 augmentation part      132.7984093 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11887348
  Ewald energy   TEWEN  =     -1479.06273839
  -Hartree energ DENC   =    -56057.39726853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.28534588
  PAW double counting   =     74471.97852343   -79788.17946916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.63560439
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20719170 eV

  energy without entropy =     -996.20719170  energy(sigma->0) =     -996.20719170


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4865: real time      0.4877
    SETDIJ:  cpu time      1.0535: real time      1.0560
    TRIAL :  cpu time      1.8485: real time      1.8532
    CORREC:  cpu time      2.3226: real time      2.3284
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      5.8546: real time      5.8693

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2062734E-06  (-0.7122164E-05)
 number of electron     719.9999644 magnetization       0.0000000
 augmentation part      132.7980119 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11887348
  Ewald energy   TEWEN  =     -1479.06273839
  -Hartree energ DENC   =    -56057.40075473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.28551336
  PAW double counting   =     74471.93404185   -79788.09912165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.66815181
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20719190 eV

  energy without entropy =     -996.20719190  energy(sigma->0) =     -996.20719190


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4675: real time      0.4686
    SETDIJ:  cpu time      1.0011: real time      1.0035
    TRIAL :  cpu time      1.7674: real time      1.7719
    CORREC:  cpu time      2.4697: real time      2.4758
    CHARGE:  cpu time      0.1578: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time      5.8647: real time      5.8794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3233945E-05  (-0.2815595E-04)
 number of electron     719.9999644 magnetization      -0.0000000
 augmentation part      132.8003658 magnetization      -0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11887348
  Ewald energy   TEWEN  =     -1479.06273839
  -Hartree energ DENC   =    -56057.40712150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.28580417
  PAW double counting   =     74471.94264598   -79788.08917147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.68063340
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20719514 eV

  energy without entropy =     -996.20719514  energy(sigma->0) =     -996.20719514


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5388: real time      0.5401
    SETDIJ:  cpu time      1.0192: real time      1.0216
    TRIAL :  cpu time      1.8098: real time      1.8144
    CORREC:  cpu time      2.3356: real time      2.3413
    CHARGE:  cpu time      0.1361: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      5.8407: real time      5.8551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3556028E-04  (-0.5745934E-04)
 number of electron     719.9999644 magnetization       0.0000000
 augmentation part      132.7980702 magnetization       0.0000058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11887348
  Ewald energy   TEWEN  =     -1479.06273839
  -Hartree energ DENC   =    -56057.43404974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.28696253
  PAW double counting   =     74472.10898415   -79788.38388401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.52645359
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20715958 eV

  energy without entropy =     -996.20715958  energy(sigma->0) =     -996.20715958


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4791: real time      0.4803
    SETDIJ:  cpu time      1.0181: real time      1.0205
    TRIAL :  cpu time      1.7790: real time      1.7835
    CORREC:  cpu time      2.3867: real time      2.3926
    CHARGE:  cpu time      0.1695: real time      0.1699
    --------------------------------------------
      LOOP:  cpu time      5.8334: real time      5.8481

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3833680E-04  (-0.1883814E-04)
 number of electron     719.9999644 magnetization       0.0000000
 augmentation part      132.7979089 magnetization       0.0000045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11887348
  Ewald energy   TEWEN  =     -1479.06273839
  -Hartree energ DENC   =    -56057.41845809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.28601537
  PAW double counting   =     74472.08744826   -79788.24219095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.66129359
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20719792 eV

  energy without entropy =     -996.20719792  energy(sigma->0) =     -996.20719792


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4939: real time      0.4950
    SETDIJ:  cpu time      1.0097: real time      1.0121
    TRIAL :  cpu time      1.8221: real time      1.8267
    CORREC:  cpu time      2.3202: real time      2.3260
    CHARGE:  cpu time      0.1365: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      5.7836: real time      5.7979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1740248E-04  (-0.1017640E-04)
 number of electron     719.9999644 magnetization      -0.0000000
 augmentation part      132.7989085 magnetization      -0.0000083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11887348
  Ewald energy   TEWEN  =     -1479.06273839
  -Hartree energ DENC   =    -56057.41136403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.28565110
  PAW double counting   =     74472.01764426   -79788.15880493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.68162280
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20721532 eV

  energy without entropy =     -996.20721532  energy(sigma->0) =     -996.20721532


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4631: real time      0.4643
    SETDIJ:  cpu time      1.0156: real time      1.0180
    TRIAL :  cpu time      1.8365: real time      1.8411
    CORREC:  cpu time      2.3495: real time      2.3553
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      5.8172: real time      5.8318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1472520E-04  (-0.2435924E-05)
 number of electron     719.9999644 magnetization      -0.0000000
 augmentation part      132.7985806 magnetization      -0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11887348
  Ewald energy   TEWEN  =     -1479.06273839
  -Hartree energ DENC   =    -56057.41720636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.28604360
  PAW double counting   =     74471.94698314   -79788.13841266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.62591885
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20723004 eV

  energy without entropy =     -996.20723004  energy(sigma->0) =     -996.20723004


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4915: real time      0.4927
    SETDIJ:  cpu time      1.0353: real time      1.0377
    TRIAL :  cpu time      1.7659: real time      1.7703
    CORREC:  cpu time      2.3434: real time      2.3493
    CHARGE:  cpu time      0.1560: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time      5.7932: real time      5.8076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9247597E-06  (-0.4079790E-06)
 number of electron     719.9999644 magnetization      -0.0000000
 augmentation part      132.7984439 magnetization      -0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11887348
  Ewald energy   TEWEN  =     -1479.06273839
  -Hartree energ DENC   =    -56057.41563134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.28596389
  PAW double counting   =     74471.95602866   -79788.13198781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.64288359
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20722912 eV

  energy without entropy =     -996.20722912  energy(sigma->0) =     -996.20722912


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4748: real time      0.4759
    SETDIJ:  cpu time      1.2475: real time      1.2504
    TRIAL :  cpu time      1.8069: real time      1.8114
    CORREC:  cpu time      2.3482: real time      2.3540
    CHARGE:  cpu time      0.1626: real time      0.1630
    --------------------------------------------
      LOOP:  cpu time      6.0409: real time      6.0561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1128370E-05  (-0.2888570E-06)
 number of electron     719.9999644 magnetization      -0.0000000
 augmentation part      132.7983874 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11887348
  Ewald energy   TEWEN  =     -1479.06273839
  -Hartree energ DENC   =    -56057.41477265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.28592615
  PAW double counting   =     74471.96075917   -79788.13045711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.64996463
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20722799 eV

  energy without entropy =     -996.20722799  energy(sigma->0) =     -996.20722799


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4905: real time      0.4917
    SETDIJ:  cpu time      1.0296: real time      1.0320
    TRIAL :  cpu time      1.8186: real time      1.8231
    CORREC:  cpu time      2.4012: real time      2.4071
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      5.8930: real time      5.9075

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4199683E-06  (-0.2038047E-06)
 number of electron     719.9999644 magnetization      -0.0000000
 augmentation part      132.7983621 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11887348
  Ewald energy   TEWEN  =     -1479.06273839
  -Hartree energ DENC   =    -56057.41403746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.28590107
  PAW double counting   =     74471.96409531   -79788.13145192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.65301566
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20722757 eV

  energy without entropy =     -996.20722757  energy(sigma->0) =     -996.20722757


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4917: real time      0.4928
    SETDIJ:  cpu time      1.0088: real time      1.0112
    TRIAL :  cpu time      1.8589: real time      1.8635
    CORREC:  cpu time      2.3820: real time      2.3879
    CHARGE:  cpu time      0.1361: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      5.8786: real time      5.8933

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2114539E-06  (-0.1542014E-06)
 number of electron     719.9999644 magnetization      -0.0000000
 augmentation part      132.7983524 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11887348
  Ewald energy   TEWEN  =     -1479.06273839
  -Hartree energ DENC   =    -56057.41330445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.28587834
  PAW double counting   =     74471.96656850   -79788.13296957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.65468126
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20722736 eV

  energy without entropy =     -996.20722736  energy(sigma->0) =     -996.20722736


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4799: real time      0.4810
    SETDIJ:  cpu time      1.0053: real time      1.0077
    TRIAL :  cpu time      1.7863: real time      1.7908
    CORREC:  cpu time      2.4199: real time      2.4259
    CHARGE:  cpu time      0.1363: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      5.8291: real time      5.8436

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1043518E-06  (-0.1125572E-06)
 number of electron     719.9999644 magnetization      -0.0000000
 augmentation part      132.7983492 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11887348
  Ewald energy   TEWEN  =     -1479.06273839
  -Hartree energ DENC   =    -56057.41260673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.28585859
  PAW double counting   =     74471.96847597   -79788.13457901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.65565716
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20722725 eV

  energy without entropy =     -996.20722725  energy(sigma->0) =     -996.20722725


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4638: real time      0.4649
    SETDIJ:  cpu time      0.9996: real time      1.0020
    TRIAL :  cpu time      1.7853: real time      1.7898
    CORREC:  cpu time      2.4533: real time      2.4594
    EDDIAG:  cpu time      0.4932: real time      0.4943
    CHARGE:  cpu time      0.1610: real time      0.1614
    --------------------------------------------
      LOOP:  cpu time      6.3571: real time      6.3731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6677874E-07  (-0.7945643E-07)
 number of electron     719.9999644 magnetization      -0.0000000
 augmentation part      132.7983478 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.11887348
  Ewald energy   TEWEN  =     -1479.06273839
  -Hartree energ DENC   =    -56057.41201182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.28584324
  PAW double counting   =     74471.96996955   -79788.13600683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.65630240
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20722719 eV

  energy without entropy =     -996.20722719  energy(sigma->0) =     -996.20722719


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.3254


 average (electrostatic) potential at core
  the test charge radii are     0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1-105.8430       2-105.8401       3-105.8465       4-105.8386       5-105.8440
       6-105.8454       7-105.8451       8-105.8429       9-105.8447      10-105.8471
      11-105.8381      12-105.8408      13-105.8408      14-105.8423      15-105.8457
      16-105.8468      17-105.8442      18-105.8440      19 -85.0014      20 -84.9989
      21 -85.0024      22 -85.0040      23 -84.9980      24 -84.9974      25 -84.9988
      26 -85.0026      27 -84.9989      28 -85.0026      29 -85.0020      30 -84.9993
      31 -84.9926      32 -85.0063      33 -84.9996      34 -85.0011      35 -85.0012
      36 -84.9980      37-125.2930      38-125.2950      39-125.2962      40-125.2946
      41-125.2951      42-125.2978      43-125.2983      44-125.2917      45-125.2941
      46-125.3011      47-125.2894      48-125.2945      49-125.2978      50-125.2865
      51-125.2970      52-125.2886      53-125.2946      54-125.2936      55-125.2405
      56-125.2361      57-125.2378      58-125.2413      59-125.2394      60-125.2373
      61-125.2372      62-125.2381      63-125.2402      64-125.2378      65-125.2353
      66-125.2413      67-125.2388      68-125.2385      69-125.2271      70-125.2371
      71-125.2381      72-125.2437      73-125.2555      74-125.2537      75-125.2529
      76-125.2503      77-125.2508      78-125.2547      79-125.2481      80-125.2481
      81-125.2496      82-125.2492      83-125.2495      84-125.2555      85-125.2511
      86-125.2456      87-125.2527      88-125.2513      89-125.2456      90-125.2473
      91-125.2873      92-125.2873      93-125.2878      94-125.2846      95-125.2928
      96-125.2905      97-125.2929      98-125.2891      99-125.2829     100-125.2884
     101-125.2849     102-125.2936     103-125.2902     104-125.2871     105-125.2932
     106-125.2818     107-125.2841     108-125.2900
 
 
 
 E-fermi :  -2.7191     XC(G=0):  -6.1726     alpha+bet : -5.8254

 Fermi energy:        -2.7190866150

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -106.6717      1.00000
      2    -106.6716      1.00000
      3    -106.6712      1.00000
      4    -106.6705      1.00000
      5    -106.6702      1.00000
      6    -106.6697      1.00000
      7    -106.6693      1.00000
      8    -106.6690      1.00000
      9    -106.6687      1.00000
     10    -106.6687      1.00000
     11    -106.6676      1.00000
     12    -106.6675      1.00000
     13    -106.6669      1.00000
     14    -106.6656      1.00000
     15    -106.6653      1.00000
     16    -106.6646      1.00000
     17    -106.6633      1.00000
     18    -106.6628      1.00000
     19     -66.4136      1.00000
     20     -66.4136      1.00000
     21     -66.4130      1.00000
     22     -66.4124      1.00000
     23     -66.4121      1.00000
     24     -66.4117      1.00000
     25     -66.4112      1.00000
     26     -66.4109      1.00000
     27     -66.4108      1.00000
     28     -66.4107      1.00000
     29     -66.4096      1.00000
     30     -66.4095      1.00000
     31     -66.4089      1.00000
     32     -66.4076      1.00000
     33     -66.4073      1.00000
     34     -66.4067      1.00000
     35     -66.4053      1.00000
     36     -66.4048      1.00000
     37     -66.4007      1.00000
     38     -66.4004      1.00000
     39     -66.4002      1.00000
     40     -66.3995      1.00000
     41     -66.3991      1.00000
     42     -66.3988      1.00000
     43     -66.3983      1.00000
     44     -66.3979      1.00000
     45     -66.3977      1.00000
     46     -66.3975      1.00000
     47     -66.3965      1.00000
     48     -66.3963      1.00000
     49     -66.3958      1.00000
     50     -66.3944      1.00000
     51     -66.3941      1.00000
     52     -66.3934      1.00000
     53     -66.3923      1.00000
     54     -66.3916      1.00000
     55     -66.3879      1.00000
     56     -66.3879      1.00000
     57     -66.3873      1.00000
     58     -66.3867      1.00000
     59     -66.3865      1.00000
     60     -66.3858      1.00000
     61     -66.3855      1.00000
     62     -66.3852      1.00000
     63     -66.3849      1.00000
     64     -66.3849      1.00000
     65     -66.3838      1.00000
     66     -66.3837      1.00000
     67     -66.3831      1.00000
     68     -66.3818      1.00000
     69     -66.3815      1.00000
     70     -66.3808      1.00000
     71     -66.3795      1.00000
     72     -66.3791      1.00000
     73     -24.4346      1.00000
     74     -24.3417      1.00000
     75     -24.3406      1.00000
     76     -24.3100      1.00000
     77     -24.3088      1.00000
     78     -24.3087      1.00000
     79     -24.3073      1.00000
     80     -24.2458      1.00000
     81     -24.2445      1.00000
     82     -24.2182      1.00000
     83     -24.2167      1.00000
     84     -24.2029      1.00000
     85     -24.2019      1.00000
     86     -24.1929      1.00000
     87     -24.1921      1.00000
     88     -24.1917      1.00000
     89     -24.1902      1.00000
     90     -24.1708      1.00000
     91     -22.1199      1.00000
     92     -22.1186      1.00000
     93     -22.1182      1.00000
     94     -22.1177      1.00000
     95     -22.1170      1.00000
     96     -22.1169      1.00000
     97     -22.1141      1.00000
     98     -22.1006      1.00000
     99     -22.1003      1.00000
    100     -22.0593      1.00000
    101     -22.0579      1.00000
    102     -21.9703      1.00000
    103     -21.9701      1.00000
    104     -21.9694      1.00000
    105     -21.9689      1.00000
    106     -21.8950      1.00000
    107     -21.8942      1.00000
    108     -21.7679      1.00000
    109     -21.7627      1.00000
    110     -21.7621      1.00000
    111     -21.7512      1.00000
    112     -21.7507      1.00000
    113     -21.7501      1.00000
    114     -21.7490      1.00000
    115     -21.7484      1.00000
    116     -21.7476      1.00000
    117     -21.7435      1.00000
    118     -21.7405      1.00000
    119     -21.7396      1.00000
    120     -21.7383      1.00000
    121     -21.7381      1.00000
    122     -21.7372      1.00000
    123     -21.7352      1.00000
    124     -21.7345      1.00000
    125     -21.7334      1.00000
    126     -21.7330      1.00000
    127     -21.7326      1.00000
    128     -21.7319      1.00000
    129     -21.7299      1.00000
    130     -21.7277      1.00000
    131     -21.7249      1.00000
    132     -21.7229      1.00000
    133     -21.7221      1.00000
    134     -21.7213      1.00000
    135     -21.7198      1.00000
    136     -21.7161      1.00000
    137     -21.7143      1.00000
    138     -21.7139      1.00000
    139     -21.7125      1.00000
    140     -21.7123      1.00000
    141     -21.7114      1.00000
    142     -21.7105      1.00000
    143     -21.7102      1.00000
    144     -21.7091      1.00000
    145     -12.6309      1.00000
    146     -12.1565      1.00000
    147     -12.1551      1.00000
    148     -11.9280      1.00000
    149     -11.9266      1.00000
    150     -11.9259      1.00000
    151     -11.9255      1.00000
    152     -11.6548      1.00000
    153     -11.6546      1.00000
    154     -11.3956      1.00000
    155     -11.3939      1.00000
    156     -11.3785      1.00000
    157     -11.3775      1.00000
    158     -11.3772      1.00000
    159     -11.3757      1.00000
    160     -11.3381      1.00000
    161     -11.3348      1.00000
    162     -11.3334      1.00000
    163     -10.2329      1.00000
    164     -10.0285      1.00000
    165     -10.0279      1.00000
    166     -10.0275      1.00000
    167     -10.0265      1.00000
    168      -9.9960      1.00000
    169      -9.9950      1.00000
    170      -9.7858      1.00000
    171      -9.7840      1.00000
    172      -9.6012      1.00000
    173      -9.6003      1.00000
    174      -9.1695      1.00000
    175      -9.1685      1.00000
    176      -9.1679      1.00000
    177      -9.1669      1.00000
    178      -9.0854      1.00000
    179      -9.0846      1.00000
    180      -8.9565      1.00000
    181      -8.9557      1.00000
    182      -8.9551      1.00000
    183      -8.9534      1.00000
    184      -8.9262      1.00000
    185      -8.8697      1.00000
    186      -8.8682      1.00000
    187      -8.8228      1.00000
    188      -8.8216      1.00000
    189      -8.7786      1.00000
    190      -8.7777      1.00000
    191      -8.7764      1.00000
    192      -8.7760      1.00000
    193      -8.7759      1.00000
    194      -8.7753      1.00000
    195      -8.6384      1.00000
    196      -8.5898      1.00000
    197      -8.5895      1.00000
    198      -8.5810      1.00000
    199      -8.5799      1.00000
    200      -8.5786      1.00000
    201      -8.5777      1.00000
    202      -8.5352      1.00000
    203      -8.5200      1.00000
    204      -8.5195      1.00000
    205      -8.4846      1.00000
    206      -8.4840      1.00000
    207      -8.4794      1.00000
    208      -8.4776      1.00000
    209      -8.4233      1.00000
    210      -8.2657      1.00000
    211      -8.2638      1.00000
    212      -8.2635      1.00000
    213      -8.2626      1.00000
    214      -8.1187      1.00000
    215      -8.1181      1.00000
    216      -8.0495      1.00000
    217      -6.4626      1.00000
    218      -6.4618      1.00000
    219      -6.4507      1.00000
    220      -6.4207      1.00000
    221      -6.4193      1.00000
    222      -6.3910      1.00000
    223      -6.3903      1.00000
    224      -6.3899      1.00000
    225      -6.3887      1.00000
    226      -6.3517      1.00000
    227      -6.3503      1.00000
    228      -6.3251      1.00000
    229      -6.3245      1.00000
    230      -6.2740      1.00000
    231      -6.2455      1.00000
    232      -6.2448      1.00000
    233      -6.2443      1.00000
    234      -6.2441      1.00000
    235      -6.1846      1.00000
    236      -6.1199      1.00000
    237      -6.1193      1.00000
    238      -6.1187      1.00000
    239      -6.1177      1.00000
    240      -6.0156      1.00000
    241      -6.0142      1.00000
    242      -6.0115      1.00000
    243      -6.0103      1.00000
    244      -5.6500      1.00000
    245      -5.6494      1.00000
    246      -5.6234      1.00000
    247      -5.5938      1.00000
    248      -5.5924      1.00000
    249      -5.5368      1.00000
    250      -5.4746      1.00000
    251      -5.4730      1.00000
    252      -5.4633      1.00000
    253      -5.4619      1.00000
    254      -5.4276      1.00000
    255      -5.4272      1.00000
    256      -5.4269      1.00000
    257      -5.4259      1.00000
    258      -5.3793      1.00000
    259      -5.3777      1.00000
    260      -5.2289      1.00000
    261      -5.2269      1.00000
    262      -5.2172      1.00000
    263      -5.1896      1.00000
    264      -5.1890      1.00000
    265      -5.1886      1.00000
    266      -5.1881      1.00000
    267      -5.1531      1.00000
    268      -5.1528      1.00000
    269      -5.1189      1.00000
    270      -5.1182      1.00000
    271      -5.1176      1.00000
    272      -5.1172      1.00000
    273      -5.0927      1.00000
    274      -5.0822      1.00000
    275      -5.0815      1.00000
    276      -5.0812      1.00000
    277      -5.0807      1.00000
    278      -5.0774      1.00000
    279      -5.0763      1.00000
    280      -5.0721      1.00000
    281      -5.0712      1.00000
    282      -5.0483      1.00000
    283      -5.0480      1.00000
    284      -5.0464      1.00000
    285      -5.0462      1.00000
    286      -5.0456      1.00000
    287      -5.0450      1.00000
    288      -5.0006      1.00000
    289      -4.9993      1.00000
    290      -4.9951      1.00000
    291      -4.9949      1.00000
    292      -4.9942      1.00000
    293      -4.9939      1.00000
    294      -4.9853      1.00000
    295      -4.9444      1.00000
    296      -4.9438      1.00000
    297      -4.9283      1.00000
    298      -4.9229      1.00000
    299      -4.9218      1.00000
    300      -4.8680      1.00000
    301      -4.8670      1.00000
    302      -4.8324      1.00000
    303      -4.8315      1.00000
    304      -4.8311      1.00000
    305      -4.8306      1.00000
    306      -4.7436      1.00000
    307      -4.0221      1.00000
    308      -4.0210      1.00000
    309      -4.0206      1.00000
    310      -4.0202      1.00000
    311      -4.0063      1.00000
    312      -4.0061      1.00000
    313      -3.9869      1.00000
    314      -3.9765      1.00000
    315      -3.9760      1.00000
    316      -3.9520      1.00000
    317      -3.9518      1.00000
    318      -3.9204      1.00000
    319      -3.9199      1.00000
    320      -3.9190      1.00000
    321      -3.9185      1.00000
    322      -3.9179      1.00000
    323      -3.9170      1.00000
    324      -3.8981      1.00000
    325      -3.8628      1.00000
    326      -3.8623      1.00000
    327      -3.8610      1.00000
    328      -3.8361      1.00000
    329      -3.8354      1.00000
    330      -3.8211      1.00000
    331      -3.8208      1.00000
    332      -3.8206      1.00000
    333      -3.8196      1.00000
    334      -3.6520      1.00000
    335      -3.4778      1.00000
    336      -3.4773      1.00000
    337      -3.4764      1.00000
    338      -3.4760      1.00000
    339      -3.4619      1.00000
    340      -3.4608      1.00000
    341      -3.3615      1.00000
    342      -3.3605      1.00000
    343      -3.3598      1.00000
    344      -3.3588      1.00000
    345      -3.2899      1.00000
    346      -3.2885      1.00000
    347      -3.2755      1.00000
    348      -3.2753      1.00000
    349      -3.2749      1.00000
    350      -3.2745      1.00000
    351      -3.2632      1.00000
    352      -3.2625      1.00000
    353      -3.1620      1.00000
    354      -3.1611      1.00000
    355      -3.1604      1.00000
    356      -3.1549      1.00000
    357      -3.1544      1.00000
    358      -3.1411      1.00000
    359      -3.1376      1.00000
    360      -3.1370      1.00000
    361       3.3041      0.00000
    362       4.0626      0.00000
    363       4.0637      0.00000
    364       4.7055      0.00000
    365       4.7064      0.00000
    366       4.7068      0.00000
    367       4.7079      0.00000
    368       4.9288      0.00000
    369       4.9293      0.00000
    370       5.1546      0.00000
    371       5.4831      0.00000
    372       5.4844      0.00000
    373       5.5012      0.00000
    374       5.5034      0.00000
    375       5.5416      0.00000
    376       5.5436      0.00000
    377       5.5959      0.00000
    378       5.5969      0.00000
    379       5.5972      0.00000
    380       5.5982      0.00000
    381       5.6342      0.00000
    382       6.3409      0.00000
    383       6.3410      0.00000
    384       6.3654      0.00000
    385       6.3681      0.00000
    386       6.4147      0.00000
    387       6.4337      0.00000
    388       6.6972      0.00000
    389       6.6990      0.00000
    390       6.7188      0.00000
    391       6.7226      0.00000
    392       6.7653      0.00000
    393       6.7661      0.00000
    394       6.7666      0.00000
    395       6.7673      0.00000
    396       6.8454      0.00000
    397       6.8457      0.00000
    398       6.8913      0.00000
    399       6.8924      0.00000
    400       6.8955      0.00000
    401       6.8963      0.00000
    402       6.8978      0.00000
    403       6.8992      0.00000
    404       6.9201      0.00000
    405       6.9883      0.00000
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    416       7.3939      0.00000
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    423       7.5058      0.00000
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    425       7.5066      0.00000
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    428       7.5086      0.00000
    429       7.6032      0.00000
    430       7.6074      0.00000
    431       7.6590      0.00000
    432       7.7311      0.00000
    433       7.7322      0.00000
    434       7.7325      0.00000
    435       7.7332      0.00000
    436       7.8302      0.00000
    437       7.8352      0.00000
    438       7.8489      0.00000
    439       7.8501      0.00000
    440       7.8961      0.00000
    441       7.8972      0.00000
    442       7.8980      0.00000
    443       7.8989      0.00000
    444       8.0201      0.00000
    445       8.0214      0.00000
    446       8.0798      0.00000
    447       8.1506      0.00000
    448       8.1511      0.00000
    449       8.1516      0.00000
    450       8.1520      0.00000
    451       8.1786      0.00000
    452       8.2874      0.00000
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    454       8.2888      0.00000
    455       8.2898      0.00000
    456       8.3412      0.00000
    457       8.3414      0.00000
    458       8.3633      0.00000
    459       8.3640      0.00000
    460       8.4092      0.00000
    461       8.4952      0.00000
    462       8.4967      0.00000
    463       8.6551      0.00000
    464       8.6556      0.00000
    465       8.6562      0.00000
    466       8.6580      0.00000
    467       8.6591      0.00000
    468       8.6604      0.00000
    469       8.7685      0.00000
    470       8.7700      0.00000
    471       8.7706      0.00000
    472       8.7717      0.00000
    473       8.7796      0.00000
    474       8.7813      0.00000
    475       8.9113      0.00000
    476       8.9123      0.00000
    477       8.9318      0.00000
    478       8.9331      0.00000
    479       8.9400      0.00000
    480       8.9408      0.00000
    481       8.9927      0.00000
    482       9.0255      0.00000
    483       9.0485      0.00000
    484       9.0490      0.00000
    485       9.0506      0.00000
    486       9.0549      0.00000
    487       9.0991      0.00000
    488       9.1255      0.00000
    489       9.1738      0.00000
    490       9.2282      0.00000
 Fermi energy:        -2.7190866150

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -106.6717      1.00000
      2    -106.6716      1.00000
      3    -106.6712      1.00000
      4    -106.6705      1.00000
      5    -106.6702      1.00000
      6    -106.6697      1.00000
      7    -106.6693      1.00000
      8    -106.6690      1.00000
      9    -106.6687      1.00000
     10    -106.6687      1.00000
     11    -106.6676      1.00000
     12    -106.6675      1.00000
     13    -106.6669      1.00000
     14    -106.6656      1.00000
     15    -106.6653      1.00000
     16    -106.6646      1.00000
     17    -106.6633      1.00000
     18    -106.6628      1.00000
     19     -66.4136      1.00000
     20     -66.4136      1.00000
     21     -66.4130      1.00000
     22     -66.4124      1.00000
     23     -66.4121      1.00000
     24     -66.4117      1.00000
     25     -66.4112      1.00000
     26     -66.4109      1.00000
     27     -66.4108      1.00000
     28     -66.4107      1.00000
     29     -66.4096      1.00000
     30     -66.4095      1.00000
     31     -66.4089      1.00000
     32     -66.4076      1.00000
     33     -66.4073      1.00000
     34     -66.4067      1.00000
     35     -66.4053      1.00000
     36     -66.4048      1.00000
     37     -66.4007      1.00000
     38     -66.4004      1.00000
     39     -66.4002      1.00000
     40     -66.3995      1.00000
     41     -66.3991      1.00000
     42     -66.3988      1.00000
     43     -66.3983      1.00000
     44     -66.3979      1.00000
     45     -66.3977      1.00000
     46     -66.3975      1.00000
     47     -66.3965      1.00000
     48     -66.3963      1.00000
     49     -66.3958      1.00000
     50     -66.3944      1.00000
     51     -66.3941      1.00000
     52     -66.3934      1.00000
     53     -66.3923      1.00000
     54     -66.3916      1.00000
     55     -66.3879      1.00000
     56     -66.3879      1.00000
     57     -66.3873      1.00000
     58     -66.3867      1.00000
     59     -66.3865      1.00000
     60     -66.3858      1.00000
     61     -66.3855      1.00000
     62     -66.3852      1.00000
     63     -66.3849      1.00000
     64     -66.3849      1.00000
     65     -66.3838      1.00000
     66     -66.3837      1.00000
     67     -66.3831      1.00000
     68     -66.3818      1.00000
     69     -66.3815      1.00000
     70     -66.3808      1.00000
     71     -66.3795      1.00000
     72     -66.3791      1.00000
     73     -24.4346      1.00000
     74     -24.3417      1.00000
     75     -24.3406      1.00000
     76     -24.3100      1.00000
     77     -24.3088      1.00000
     78     -24.3087      1.00000
     79     -24.3073      1.00000
     80     -24.2458      1.00000
     81     -24.2445      1.00000
     82     -24.2182      1.00000
     83     -24.2167      1.00000
     84     -24.2029      1.00000
     85     -24.2019      1.00000
     86     -24.1929      1.00000
     87     -24.1921      1.00000
     88     -24.1917      1.00000
     89     -24.1902      1.00000
     90     -24.1708      1.00000
     91     -22.1199      1.00000
     92     -22.1186      1.00000
     93     -22.1182      1.00000
     94     -22.1177      1.00000
     95     -22.1170      1.00000
     96     -22.1169      1.00000
     97     -22.1141      1.00000
     98     -22.1006      1.00000
     99     -22.1003      1.00000
    100     -22.0593      1.00000
    101     -22.0579      1.00000
    102     -21.9703      1.00000
    103     -21.9701      1.00000
    104     -21.9694      1.00000
    105     -21.9689      1.00000
    106     -21.8950      1.00000
    107     -21.8942      1.00000
    108     -21.7679      1.00000
    109     -21.7627      1.00000
    110     -21.7621      1.00000
    111     -21.7512      1.00000
    112     -21.7507      1.00000
    113     -21.7501      1.00000
    114     -21.7490      1.00000
    115     -21.7484      1.00000
    116     -21.7476      1.00000
    117     -21.7435      1.00000
    118     -21.7405      1.00000
    119     -21.7396      1.00000
    120     -21.7383      1.00000
    121     -21.7381      1.00000
    122     -21.7372      1.00000
    123     -21.7352      1.00000
    124     -21.7345      1.00000
    125     -21.7334      1.00000
    126     -21.7330      1.00000
    127     -21.7326      1.00000
    128     -21.7319      1.00000
    129     -21.7299      1.00000
    130     -21.7277      1.00000
    131     -21.7249      1.00000
    132     -21.7229      1.00000
    133     -21.7221      1.00000
    134     -21.7213      1.00000
    135     -21.7198      1.00000
    136     -21.7161      1.00000
    137     -21.7143      1.00000
    138     -21.7139      1.00000
    139     -21.7125      1.00000
    140     -21.7123      1.00000
    141     -21.7114      1.00000
    142     -21.7105      1.00000
    143     -21.7102      1.00000
    144     -21.7091      1.00000
    145     -12.6309      1.00000
    146     -12.1565      1.00000
    147     -12.1551      1.00000
    148     -11.9280      1.00000
    149     -11.9266      1.00000
    150     -11.9259      1.00000
    151     -11.9255      1.00000
    152     -11.6548      1.00000
    153     -11.6546      1.00000
    154     -11.3956      1.00000
    155     -11.3939      1.00000
    156     -11.3785      1.00000
    157     -11.3775      1.00000
    158     -11.3772      1.00000
    159     -11.3757      1.00000
    160     -11.3381      1.00000
    161     -11.3348      1.00000
    162     -11.3334      1.00000
    163     -10.2329      1.00000
    164     -10.0285      1.00000
    165     -10.0279      1.00000
    166     -10.0275      1.00000
    167     -10.0265      1.00000
    168      -9.9960      1.00000
    169      -9.9950      1.00000
    170      -9.7858      1.00000
    171      -9.7840      1.00000
    172      -9.6012      1.00000
    173      -9.6003      1.00000
    174      -9.1695      1.00000
    175      -9.1685      1.00000
    176      -9.1679      1.00000
    177      -9.1669      1.00000
    178      -9.0854      1.00000
    179      -9.0846      1.00000
    180      -8.9565      1.00000
    181      -8.9557      1.00000
    182      -8.9551      1.00000
    183      -8.9534      1.00000
    184      -8.9262      1.00000
    185      -8.8697      1.00000
    186      -8.8682      1.00000
    187      -8.8228      1.00000
    188      -8.8216      1.00000
    189      -8.7786      1.00000
    190      -8.7777      1.00000
    191      -8.7764      1.00000
    192      -8.7760      1.00000
    193      -8.7759      1.00000
    194      -8.7753      1.00000
    195      -8.6384      1.00000
    196      -8.5898      1.00000
    197      -8.5895      1.00000
    198      -8.5810      1.00000
    199      -8.5799      1.00000
    200      -8.5786      1.00000
    201      -8.5777      1.00000
    202      -8.5352      1.00000
    203      -8.5200      1.00000
    204      -8.5195      1.00000
    205      -8.4846      1.00000
    206      -8.4840      1.00000
    207      -8.4794      1.00000
    208      -8.4776      1.00000
    209      -8.4233      1.00000
    210      -8.2657      1.00000
    211      -8.2638      1.00000
    212      -8.2635      1.00000
    213      -8.2626      1.00000
    214      -8.1187      1.00000
    215      -8.1181      1.00000
    216      -8.0495      1.00000
    217      -6.4626      1.00000
    218      -6.4618      1.00000
    219      -6.4507      1.00000
    220      -6.4207      1.00000
    221      -6.4193      1.00000
    222      -6.3910      1.00000
    223      -6.3903      1.00000
    224      -6.3899      1.00000
    225      -6.3887      1.00000
    226      -6.3517      1.00000
    227      -6.3503      1.00000
    228      -6.3251      1.00000
    229      -6.3245      1.00000
    230      -6.2740      1.00000
    231      -6.2455      1.00000
    232      -6.2448      1.00000
    233      -6.2443      1.00000
    234      -6.2441      1.00000
    235      -6.1846      1.00000
    236      -6.1199      1.00000
    237      -6.1193      1.00000
    238      -6.1187      1.00000
    239      -6.1177      1.00000
    240      -6.0156      1.00000
    241      -6.0142      1.00000
    242      -6.0115      1.00000
    243      -6.0103      1.00000
    244      -5.6500      1.00000
    245      -5.6494      1.00000
    246      -5.6234      1.00000
    247      -5.5938      1.00000
    248      -5.5924      1.00000
    249      -5.5368      1.00000
    250      -5.4746      1.00000
    251      -5.4730      1.00000
    252      -5.4633      1.00000
    253      -5.4619      1.00000
    254      -5.4276      1.00000
    255      -5.4272      1.00000
    256      -5.4269      1.00000
    257      -5.4259      1.00000
    258      -5.3793      1.00000
    259      -5.3777      1.00000
    260      -5.2289      1.00000
    261      -5.2269      1.00000
    262      -5.2172      1.00000
    263      -5.1896      1.00000
    264      -5.1890      1.00000
    265      -5.1886      1.00000
    266      -5.1881      1.00000
    267      -5.1531      1.00000
    268      -5.1528      1.00000
    269      -5.1189      1.00000
    270      -5.1182      1.00000
    271      -5.1176      1.00000
    272      -5.1172      1.00000
    273      -5.0927      1.00000
    274      -5.0822      1.00000
    275      -5.0815      1.00000
    276      -5.0812      1.00000
    277      -5.0807      1.00000
    278      -5.0774      1.00000
    279      -5.0763      1.00000
    280      -5.0721      1.00000
    281      -5.0712      1.00000
    282      -5.0483      1.00000
    283      -5.0480      1.00000
    284      -5.0464      1.00000
    285      -5.0462      1.00000
    286      -5.0456      1.00000
    287      -5.0450      1.00000
    288      -5.0006      1.00000
    289      -4.9993      1.00000
    290      -4.9951      1.00000
    291      -4.9949      1.00000
    292      -4.9942      1.00000
    293      -4.9939      1.00000
    294      -4.9853      1.00000
    295      -4.9444      1.00000
    296      -4.9438      1.00000
    297      -4.9283      1.00000
    298      -4.9229      1.00000
    299      -4.9218      1.00000
    300      -4.8680      1.00000
    301      -4.8670      1.00000
    302      -4.8324      1.00000
    303      -4.8315      1.00000
    304      -4.8311      1.00000
    305      -4.8306      1.00000
    306      -4.7436      1.00000
    307      -4.0221      1.00000
    308      -4.0210      1.00000
    309      -4.0206      1.00000
    310      -4.0202      1.00000
    311      -4.0063      1.00000
    312      -4.0061      1.00000
    313      -3.9869      1.00000
    314      -3.9765      1.00000
    315      -3.9760      1.00000
    316      -3.9520      1.00000
    317      -3.9518      1.00000
    318      -3.9204      1.00000
    319      -3.9199      1.00000
    320      -3.9190      1.00000
    321      -3.9185      1.00000
    322      -3.9179      1.00000
    323      -3.9170      1.00000
    324      -3.8981      1.00000
    325      -3.8628      1.00000
    326      -3.8623      1.00000
    327      -3.8610      1.00000
    328      -3.8361      1.00000
    329      -3.8354      1.00000
    330      -3.8211      1.00000
    331      -3.8208      1.00000
    332      -3.8206      1.00000
    333      -3.8196      1.00000
    334      -3.6520      1.00000
    335      -3.4778      1.00000
    336      -3.4773      1.00000
    337      -3.4764      1.00000
    338      -3.4760      1.00000
    339      -3.4619      1.00000
    340      -3.4608      1.00000
    341      -3.3615      1.00000
    342      -3.3605      1.00000
    343      -3.3598      1.00000
    344      -3.3588      1.00000
    345      -3.2899      1.00000
    346      -3.2885      1.00000
    347      -3.2755      1.00000
    348      -3.2753      1.00000
    349      -3.2749      1.00000
    350      -3.2745      1.00000
    351      -3.2632      1.00000
    352      -3.2625      1.00000
    353      -3.1620      1.00000
    354      -3.1611      1.00000
    355      -3.1604      1.00000
    356      -3.1549      1.00000
    357      -3.1544      1.00000
    358      -3.1411      1.00000
    359      -3.1376      1.00000
    360      -3.1370      1.00000
    361       3.3041      0.00000
    362       4.0626      0.00000
    363       4.0637      0.00000
    364       4.7055      0.00000
    365       4.7064      0.00000
    366       4.7068      0.00000
    367       4.7079      0.00000
    368       4.9288      0.00000
    369       4.9293      0.00000
    370       5.1546      0.00000
    371       5.4830      0.00000
    372       5.4844      0.00000
    373       5.5012      0.00000
    374       5.5034      0.00000
    375       5.5416      0.00000
    376       5.5436      0.00000
    377       5.5959      0.00000
    378       5.5969      0.00000
    379       5.5972      0.00000
    380       5.5982      0.00000
    381       5.6342      0.00000
    382       6.3409      0.00000
    383       6.3410      0.00000
    384       6.3654      0.00000
    385       6.3681      0.00000
    386       6.4147      0.00000
    387       6.4337      0.00000
    388       6.6972      0.00000
    389       6.6990      0.00000
    390       6.7188      0.00000
    391       6.7226      0.00000
    392       6.7653      0.00000
    393       6.7661      0.00000
    394       6.7666      0.00000
    395       6.7673      0.00000
    396       6.8454      0.00000
    397       6.8457      0.00000
    398       6.8913      0.00000
    399       6.8924      0.00000
    400       6.8955      0.00000
    401       6.8963      0.00000
    402       6.8978      0.00000
    403       6.8992      0.00000
    404       6.9201      0.00000
    405       6.9883      0.00000
    406       6.9893      0.00000
    407       6.9898      0.00000
    408       6.9906      0.00000
    409       7.0244      0.00000
    410       7.0336      0.00000
    411       7.1863      0.00000
    412       7.2096      0.00000
    413       7.2105      0.00000
    414       7.2256      0.00000
    415       7.2267      0.00000
    416       7.3939      0.00000
    417       7.3953      0.00000
    418       7.4000      0.00000
    419       7.4016      0.00000
    420       7.4316      0.00000
    421       7.4324      0.00000
    422       7.4364      0.00000
    423       7.5058      0.00000
    424       7.5064      0.00000
    425       7.5066      0.00000
    426       7.5071      0.00000
    427       7.5079      0.00000
    428       7.5086      0.00000
    429       7.6032      0.00000
    430       7.6074      0.00000
    431       7.6590      0.00000
    432       7.7311      0.00000
    433       7.7322      0.00000
    434       7.7325      0.00000
    435       7.7332      0.00000
    436       7.8302      0.00000
    437       7.8352      0.00000
    438       7.8489      0.00000
    439       7.8501      0.00000
    440       7.8961      0.00000
    441       7.8972      0.00000
    442       7.8980      0.00000
    443       7.8989      0.00000
    444       8.0201      0.00000
    445       8.0214      0.00000
    446       8.0798      0.00000
    447       8.1506      0.00000
    448       8.1511      0.00000
    449       8.1516      0.00000
    450       8.1520      0.00000
    451       8.1786      0.00000
    452       8.2874      0.00000
    453       8.2881      0.00000
    454       8.2888      0.00000
    455       8.2898      0.00000
    456       8.3412      0.00000
    457       8.3414      0.00000
    458       8.3633      0.00000
    459       8.3640      0.00000
    460       8.4092      0.00000
    461       8.4952      0.00000
    462       8.4967      0.00000
    463       8.6551      0.00000
    464       8.6556      0.00000
    465       8.6562      0.00000
    466       8.6580      0.00000
    467       8.6591      0.00000
    468       8.6604      0.00000
    469       8.7684      0.00000
    470       8.7700      0.00000
    471       8.7704      0.00000
    472       8.7717      0.00000
    473       8.7795      0.00000
    474       8.7814      0.00000
    475       8.9114      0.00000
    476       8.9123      0.00000
    477       8.9317      0.00000
    478       8.9330      0.00000
    479       8.9398      0.00000
    480       8.9417      0.00000
    481       8.9923      0.00000
    482       9.0277      0.00000
    483       9.0493      0.00000
    484       9.0504      0.00000
    485       9.0540      0.00000
    486       9.0596      0.00000
    487       9.0906      0.00000
    488       9.1252      0.00000
    489       9.1443      0.00000
    490       9.2242      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-68.705  69.200  19.254  -0.008   0.007  -0.006   0.008  -0.007
 69.200 -69.733 -18.933   0.008  -0.007   0.006  -0.008   0.007
 19.254 -18.933   6.186   0.002  -0.001   0.001  -0.002   0.001
 -0.008   0.008   0.002 -66.406   0.002  -0.005  67.083  -0.002
  0.007  -0.007  -0.001   0.002 -66.409  -0.006  -0.002  67.086
 -0.006   0.006   0.001  -0.005  -0.006 -66.414   0.004   0.006
  0.008  -0.008  -0.002  67.083  -0.002   0.004 -68.045   0.002
 -0.007   0.007   0.001  -0.002  67.086   0.006   0.002 -68.048
  0.006  -0.006  -0.001   0.004   0.006  67.091  -0.004  -0.006
  0.001  -0.002   0.000   4.198  -0.000   0.000  -4.226   0.000
 -0.001   0.001  -0.000  -0.000   4.198   0.001   0.000  -4.226
  0.001  -0.001   0.000   0.000   0.001   4.199  -0.000  -0.001
 -0.001   0.002   0.004  -0.003   0.000  -0.002   0.007  -0.001
  0.000  -0.000  -0.001   0.000  -0.001   0.000   0.001   0.002
  0.000  -0.000  -0.001   0.001   0.003   0.002  -0.000  -0.007
 -0.001   0.002   0.005   0.000   0.001  -0.001  -0.001  -0.003
 -0.001   0.001   0.003   0.000  -0.000   0.000   0.002   0.001
  0.003  -0.004  -0.003   0.020  -0.002   0.011  -0.022   0.003
 -0.001   0.002   0.001   0.003   0.005  -0.002  -0.004  -0.005
 -0.001   0.001   0.000  -0.002  -0.019  -0.012   0.002   0.021
  0.004  -0.005  -0.004  -0.002  -0.009   0.008   0.003   0.010
  0.003  -0.004  -0.003   0.003   0.002  -0.007  -0.004  -0.002
 pseudopotential strength for first ion, spin component:           2
-68.705  69.200  19.254  -0.008   0.007  -0.006   0.008  -0.007
 69.200 -69.733 -18.933   0.008  -0.007   0.006  -0.008   0.007
 19.254 -18.933   6.186   0.002  -0.001   0.001  -0.002   0.001
 -0.008   0.008   0.002 -66.406   0.002  -0.005  67.083  -0.002
  0.007  -0.007  -0.001   0.002 -66.409  -0.006  -0.002  67.086
 -0.006   0.006   0.001  -0.005  -0.006 -66.414   0.004   0.006
  0.008  -0.008  -0.002  67.083  -0.002   0.004 -68.045   0.002
 -0.007   0.007   0.001  -0.002  67.086   0.006   0.002 -68.048
  0.006  -0.006  -0.001   0.004   0.006  67.091  -0.004  -0.006
  0.001  -0.002   0.000   4.198  -0.000   0.000  -4.226   0.000
 -0.001   0.001  -0.000  -0.000   4.198   0.001   0.000  -4.226
  0.001  -0.001   0.000   0.000   0.001   4.199  -0.000  -0.001
 -0.001   0.002   0.004  -0.003   0.000  -0.002   0.007  -0.001
  0.000  -0.000  -0.001   0.000  -0.001   0.000   0.001   0.002
  0.000  -0.000  -0.001   0.001   0.003   0.002  -0.000  -0.007
 -0.001   0.002   0.005   0.000   0.001  -0.001  -0.001  -0.003
 -0.001   0.001   0.003   0.000  -0.000   0.000   0.002   0.001
  0.003  -0.004  -0.003   0.020  -0.002   0.011  -0.022   0.003
 -0.001   0.002   0.001   0.003   0.005  -0.002  -0.004  -0.005
 -0.001   0.001   0.000  -0.002  -0.019  -0.012   0.002   0.021
  0.004  -0.005  -0.004  -0.002  -0.009   0.008   0.003   0.010
  0.003  -0.004  -0.003   0.003   0.002  -0.007  -0.004  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.657   1.500   0.965   0.034  -0.001   0.019   0.035  -0.014   0.023   0.015  -0.005   0.010  -0.008  -0.005   0.003  -0.004
  1.500   2.363   0.868   0.037  -0.007   0.022   0.038  -0.020   0.026   0.014  -0.003   0.009  -0.008  -0.005   0.003  -0.004
  0.965   0.868   0.527  -0.004   0.003  -0.004  -0.004   0.005  -0.004  -0.012   0.012  -0.009  -0.008   0.003   0.000  -0.009
  0.034   0.037  -0.004   3.289  -0.011  -0.027   1.252  -0.013  -0.022   0.665   0.000  -0.014  -0.157  -0.073  -0.007   0.020
 -0.001  -0.007   0.003  -0.011   3.303  -0.019  -0.013   1.267  -0.014   0.000   0.663  -0.013   0.021  -0.005   0.154   0.109
  0.019   0.022  -0.004  -0.027  -0.019   3.274  -0.022  -0.014   1.246  -0.014  -0.013   0.652  -0.068   0.021   0.093  -0.107
  0.035   0.038  -0.004   1.252  -0.013  -0.022   1.213  -0.014  -0.017   0.707   0.001  -0.015  -0.159  -0.074  -0.007   0.020
 -0.014  -0.020   0.005  -0.013   1.267  -0.014  -0.014   1.230  -0.009   0.001   0.705  -0.015   0.021  -0.005   0.156   0.111
  0.023   0.026  -0.004  -0.022  -0.014   1.246  -0.017  -0.009   1.218  -0.015  -0.015   0.691  -0.069   0.021   0.094  -0.109
  0.015   0.014  -0.012   0.665   0.000  -0.014   0.707   0.001  -0.015   0.487   0.010  -0.017  -0.090  -0.037  -0.004   0.012
 -0.005  -0.003   0.012   0.000   0.663  -0.013   0.001   0.705  -0.015   0.010   0.475  -0.021   0.014  -0.006   0.087   0.059
  0.010   0.009  -0.009  -0.014  -0.013   0.652  -0.015  -0.015   0.691  -0.017  -0.021   0.456  -0.039   0.014   0.053  -0.060
 -0.008  -0.008  -0.008  -0.157   0.021  -0.068  -0.159   0.021  -0.069  -0.090   0.014  -0.039   0.054   0.010  -0.003   0.007
 -0.005  -0.005   0.003  -0.073  -0.005   0.021  -0.074  -0.005   0.021  -0.037  -0.006   0.014   0.010   0.028   0.001  -0.005
  0.003   0.003   0.000  -0.007   0.154   0.093  -0.007   0.156   0.094  -0.004   0.087   0.053  -0.003   0.001   0.058   0.006
 -0.004  -0.004  -0.009   0.020   0.109  -0.107   0.020   0.111  -0.109   0.012   0.059  -0.060   0.007  -0.005   0.006   0.045
  0.001   0.001  -0.005  -0.075  -0.016   0.105  -0.076  -0.016   0.107  -0.040  -0.009   0.060   0.003   0.007   0.009  -0.015
 -0.000  -0.000  -0.000  -0.009   0.001  -0.004  -0.008   0.001  -0.004  -0.004   0.001  -0.002   0.002   0.001  -0.000   0.000
 -0.000  -0.000  -0.000  -0.004  -0.000   0.001  -0.004  -0.000   0.001  -0.002  -0.000   0.001   0.001   0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.009   0.005  -0.000   0.008   0.005  -0.000   0.004   0.002  -0.000   0.000   0.002   0.000
 -0.000  -0.000  -0.000   0.001   0.006  -0.006   0.001   0.006  -0.006   0.001   0.003  -0.003   0.000  -0.000   0.000   0.002
  0.000   0.000  -0.000  -0.004  -0.001   0.006  -0.004  -0.001   0.006  -0.002  -0.000   0.003   0.000   0.000   0.000  -0.001
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0083: real time      0.0084
    FORNL :  cpu time      0.2189: real time      0.2195
    STRESS:  cpu time      2.7697: real time      2.7767
    FORCOR:  cpu time      0.4391: real time      0.4404
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   673.11887   673.11887   673.11887
  Ewald    -365.05777  -367.64567  -746.64728    -0.56779     2.23745     2.59066
  Hartree 18836.23998 18835.28237 18385.88920     0.06573     0.66232     1.59847
  E(xc)   -4094.64168 -4094.63083 -4094.32135     0.01370     0.00047    -0.00260
  Local  -34348.90915-34345.56070-33519.74776     0.32314    -2.80198    -4.14405
  n-local  1802.02481  1801.94911  1800.73035    -0.06748     0.06615     0.03127
  augment  3908.76302  3908.81187  3909.25079     0.04545     0.00662     0.00018
  Kinetic 13588.37375 13588.50785 13592.33133     0.10339    -0.07159    -0.08016
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08816    -0.16714     0.60415    -0.08385     0.09942    -0.00623
  in kB      -0.05755    -0.10910     0.39436    -0.05473     0.06490    -0.00406
  external pressure =        0.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2454.52
      direct lattice vectors                 reciprocal lattice vectors
    13.780138609 -0.000216012  0.000659406     0.072568868  0.041905278 -0.000005130
    -6.890611085 11.932717482  0.000021176     0.000001314  0.083803966 -0.000001516
     0.000899386  0.000270024 14.927183673    -0.000003206 -0.000001970  0.066991874

  length of vectors
    13.780138626 13.779342061 14.927183702     0.083799122  0.083803966  0.066991874


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.206E+03 -.140E+03 0.159E+03   0.206E+03 0.139E+03 -.158E+03   0.515E+00 0.647E+00 -.489E+00
   0.224E+03 -.109E+03 0.158E+03   -.223E+03 0.109E+03 -.157E+03   -.803E+00 0.105E+00 -.434E+00
   -.180E+02 0.249E+03 0.158E+03   0.176E+02 -.248E+03 -.158E+03   0.348E+00 -.786E+00 -.456E+00
   -.224E+03 0.109E+03 -.158E+03   0.223E+03 -.109E+03 0.157E+03   0.769E+00 -.782E-01 0.435E+00
   0.177E+02 -.248E+03 -.158E+03   -.173E+02 0.248E+03 0.158E+03   -.300E+00 0.730E+00 0.467E+00
   0.206E+03 0.140E+03 -.158E+03   -.206E+03 -.139E+03 0.157E+03   -.467E+00 -.646E+00 0.448E+00
   -.180E+02 0.248E+03 0.158E+03   0.176E+02 -.247E+03 -.158E+03   0.338E+00 -.723E+00 -.473E+00
   -.206E+03 -.140E+03 0.158E+03   0.205E+03 0.139E+03 -.157E+03   0.449E+00 0.633E+00 -.432E+00
   -.206E+03 -.140E+03 0.158E+03   0.205E+03 0.139E+03 -.158E+03   0.496E+00 0.705E+00 -.468E+00
   -.180E+02 0.248E+03 0.158E+03   0.177E+02 -.247E+03 -.158E+03   0.339E+00 -.735E+00 -.469E+00
   -.224E+03 0.109E+03 -.158E+03   0.223E+03 -.109E+03 0.157E+03   0.836E+00 -.793E-01 0.436E+00
   -.224E+03 0.109E+03 -.158E+03   0.223E+03 -.109E+03 0.158E+03   0.836E+00 -.819E-01 0.471E+00
   0.223E+03 -.109E+03 0.158E+03   -.223E+03 0.109E+03 -.158E+03   -.767E+00 0.114E+00 -.460E+00
   0.224E+03 -.109E+03 0.158E+03   -.223E+03 0.109E+03 -.157E+03   -.798E+00 0.887E-01 -.425E+00
   0.176E+02 -.249E+03 -.158E+03   -.173E+02 0.248E+03 0.158E+03   -.299E+00 0.787E+00 0.459E+00
   0.206E+03 0.140E+03 -.158E+03   -.206E+03 -.139E+03 0.158E+03   -.476E+00 -.655E+00 0.462E+00
   0.180E+02 -.248E+03 -.158E+03   -.176E+02 0.247E+03 0.158E+03   -.336E+00 0.742E+00 0.471E+00
   0.206E+03 0.139E+03 -.158E+03   -.205E+03 -.139E+03 0.158E+03   -.453E+00 -.630E+00 0.476E+00
   -.151E+02 -.117E+03 -.820E+02   0.150E+02 0.117E+03 0.818E+02   0.139E+00 0.274E+00 0.281E+00
   -.151E+02 -.117E+03 -.820E+02   0.149E+02 0.117E+03 0.817E+02   0.138E+00 0.284E+00 0.273E+00
   0.109E+03 0.456E+02 -.820E+02   -.109E+03 -.455E+02 0.818E+02   -.303E+00 -.481E-01 0.299E+00
   0.109E+03 0.455E+02 -.820E+02   -.108E+03 -.455E+02 0.817E+02   -.291E+00 -.267E-01 0.294E+00
   0.109E+03 0.455E+02 -.819E+02   -.108E+03 -.455E+02 0.817E+02   -.309E+00 -.353E-01 0.291E+00
   -.152E+02 -.117E+03 -.821E+02   0.151E+02 0.117E+03 0.818E+02   0.135E+00 0.281E+00 0.289E+00
   0.937E+02 -.714E+02 0.820E+02   -.936E+02 0.712E+02 -.817E+02   -.164E+00 0.261E+00 -.298E+00
   0.938E+02 -.714E+02 0.820E+02   -.937E+02 0.711E+02 -.818E+02   -.191E+00 0.251E+00 -.286E+00
   -.937E+02 0.714E+02 -.821E+02   0.936E+02 -.712E+02 0.818E+02   0.170E+00 -.251E+00 0.303E+00
   -.937E+02 0.715E+02 -.821E+02   0.935E+02 -.712E+02 0.818E+02   0.176E+00 -.258E+00 0.292E+00
   -.938E+02 0.714E+02 -.818E+02   0.936E+02 -.712E+02 0.815E+02   0.174E+00 -.265E+00 0.282E+00
   0.151E+02 0.117E+03 0.820E+02   -.150E+02 -.117E+03 -.817E+02   -.131E+00 -.273E+00 -.284E+00
   -.109E+03 -.455E+02 0.820E+02   0.108E+03 0.455E+02 -.817E+02   0.296E+00 0.253E-01 -.301E+00
   0.151E+02 0.117E+03 0.821E+02   -.150E+02 -.117E+03 -.818E+02   -.124E+00 -.274E+00 -.287E+00
   0.151E+02 0.117E+03 0.820E+02   -.149E+02 -.117E+03 -.818E+02   -.121E+00 -.276E+00 -.279E+00
   -.109E+03 -.456E+02 0.820E+02   0.109E+03 0.455E+02 -.818E+02   0.305E+00 0.504E-01 -.299E+00
   0.937E+02 -.715E+02 0.821E+02   -.936E+02 0.712E+02 -.819E+02   -.167E+00 0.267E+00 -.289E+00
   -.109E+03 -.456E+02 0.820E+02   0.109E+03 0.456E+02 -.817E+02   0.304E+00 0.381E-01 -.288E+00
   -.149E+03 0.109E+02 -.217E+03   0.153E+03 -.372E+02 0.229E+03   -.431E+01 0.264E+02 -.121E+02
   -.149E+03 0.111E+02 -.217E+03   0.153E+03 -.374E+02 0.229E+03   -.434E+01 0.264E+02 -.121E+02
   0.655E+02 -.135E+03 -.216E+03   -.449E+02 0.151E+03 0.228E+03   -.207E+02 -.170E+02 -.120E+02
   -.836E+02 -.123E+03 0.216E+03   0.108E+03 0.114E+03 -.228E+03   -.250E+02 0.949E+01 0.120E+02
   0.149E+03 -.106E+02 0.216E+03   -.153E+03 0.369E+02 -.228E+03   0.426E+01 -.264E+02 0.120E+02
   0.655E+02 -.134E+03 -.216E+03   -.449E+02 0.151E+03 0.228E+03   -.207E+02 -.169E+02 -.121E+02
   -.840E+02 -.124E+03 0.217E+03   0.109E+03 0.114E+03 -.229E+03   -.250E+02 0.944E+01 0.121E+02
   0.648E+02 -.134E+03 -.217E+03   -.441E+02 0.151E+03 0.229E+03   -.207E+02 -.170E+02 -.121E+02
   0.149E+03 -.108E+02 0.217E+03   -.153E+03 0.371E+02 -.229E+03   0.434E+01 -.264E+02 0.121E+02
   0.149E+03 -.107E+02 0.217E+03   -.154E+03 0.370E+02 -.229E+03   0.434E+01 -.264E+02 0.121E+02
   -.149E+03 0.110E+02 -.217E+03   0.153E+03 -.373E+02 0.229E+03   -.429E+01 0.264E+02 -.121E+02
   -.838E+02 -.123E+03 0.216E+03   0.109E+03 0.114E+03 -.228E+03   -.250E+02 0.946E+01 0.121E+02
   0.837E+02 0.124E+03 -.216E+03   -.109E+03 -.114E+03 0.228E+03   0.250E+02 -.944E+01 -.120E+02
   -.649E+02 0.134E+03 0.216E+03   0.442E+02 -.151E+03 -.228E+03   0.207E+02 0.169E+02 0.121E+02
   0.836E+02 0.124E+03 -.216E+03   -.108E+03 -.114E+03 0.228E+03   0.250E+02 -.948E+01 -.120E+02
   -.651E+02 0.134E+03 0.216E+03   0.444E+02 -.151E+03 -.228E+03   0.207E+02 0.170E+02 0.121E+02
   0.836E+02 0.123E+03 -.216E+03   -.109E+03 -.114E+03 0.228E+03   0.250E+02 -.946E+01 -.121E+02
   -.651E+02 0.134E+03 0.216E+03   0.445E+02 -.151E+03 -.228E+03   0.207E+02 0.170E+02 0.120E+02
   -.209E+03 -.251E+03 0.207E+02   0.205E+03 0.278E+03 -.775E+01   0.380E+01 -.266E+02 -.130E+02
   -.209E+03 -.251E+03 0.203E+02   0.205E+03 0.278E+03 -.737E+01   0.377E+01 -.266E+02 -.130E+02
   0.322E+03 -.561E+02 0.207E+02   -.343E+03 0.396E+02 -.770E+01   0.211E+02 0.165E+02 -.130E+02
   -.113E+03 0.307E+03 0.208E+02   0.138E+03 -.317E+03 -.779E+01   -.249E+02 0.101E+02 -.130E+02
   -.210E+03 -.251E+03 0.206E+02   0.206E+03 0.278E+03 -.760E+01   0.374E+01 -.266E+02 -.130E+02
   0.322E+03 -.555E+02 0.207E+02   -.343E+03 0.390E+02 -.777E+01   0.212E+02 0.166E+02 -.130E+02
   -.113E+03 0.307E+03 0.202E+02   0.138E+03 -.317E+03 -.722E+01   -.249E+02 0.101E+02 -.130E+02
   0.322E+03 -.555E+02 0.209E+02   -.343E+03 0.391E+02 -.788E+01   0.211E+02 0.165E+02 -.130E+02
   -.114E+03 0.307E+03 0.214E+02   0.138E+03 -.317E+03 -.848E+01   -.249E+02 0.100E+02 -.129E+02
   0.113E+03 -.307E+03 -.208E+02   -.138E+03 0.317E+03 0.783E+01   0.249E+02 -.100E+02 0.130E+02
   -.322E+03 0.554E+02 -.213E+02   0.343E+03 -.388E+02 0.839E+01   -.211E+02 -.166E+02 0.129E+02
   0.113E+03 -.307E+03 -.205E+02   -.138E+03 0.317E+03 0.755E+01   0.249E+02 -.101E+02 0.130E+02
   0.113E+03 -.306E+03 -.205E+02   -.138E+03 0.316E+03 0.751E+01   0.249E+02 -.100E+02 0.130E+02
   -.322E+03 0.562E+02 -.207E+02   0.343E+03 -.397E+02 0.773E+01   -.211E+02 -.165E+02 0.130E+02
   -.322E+03 0.552E+02 -.205E+02   0.343E+03 -.387E+02 0.749E+01   -.211E+02 -.166E+02 0.130E+02
   0.209E+03 0.252E+03 -.206E+02   -.206E+03 -.278E+03 0.761E+01   -.372E+01 0.266E+02 0.130E+02
   0.209E+03 0.251E+03 -.210E+02   -.205E+03 -.278E+03 0.807E+01   -.378E+01 0.266E+02 0.129E+02
   0.210E+03 0.251E+03 -.202E+02   -.206E+03 -.277E+03 0.721E+01   -.374E+01 0.265E+02 0.131E+02
   0.608E+02 -.181E+03 -.290E+03   -.397E+02 0.188E+03 0.309E+03   -.212E+02 -.733E+01 -.191E+02
   0.605E+02 -.181E+03 -.290E+03   -.394E+02 0.188E+03 0.309E+03   -.212E+02 -.738E+01 -.191E+02
   0.127E+03 0.143E+03 -.289E+03   -.144E+03 -.128E+03 0.308E+03   0.170E+02 -.146E+02 -.191E+02
   -.604E+02 0.180E+03 0.290E+03   0.393E+02 -.187E+03 -.309E+03   0.212E+02 0.731E+01 0.192E+02
   -.126E+03 -.143E+03 0.290E+03   0.143E+03 0.128E+03 -.309E+03   -.169E+02 0.147E+02 0.191E+02
   0.126E+03 0.143E+03 -.290E+03   -.142E+03 -.128E+03 0.309E+03   0.169E+02 -.147E+02 -.192E+02
   -.602E+02 0.181E+03 0.290E+03   0.390E+02 -.189E+03 -.309E+03   0.212E+02 0.743E+01 0.191E+02
   0.126E+03 0.142E+03 -.290E+03   -.143E+03 -.128E+03 0.309E+03   0.169E+02 -.147E+02 -.192E+02
   -.127E+03 -.143E+03 0.290E+03   0.144E+03 0.129E+03 -.309E+03   -.170E+02 0.146E+02 0.191E+02
   -.126E+03 -.143E+03 0.290E+03   0.143E+03 0.128E+03 -.309E+03   -.169E+02 0.147E+02 0.192E+02
   0.604E+02 -.180E+03 -.290E+03   -.393E+02 0.188E+03 0.309E+03   -.212E+02 -.728E+01 -.191E+02
   -.605E+02 0.181E+03 0.290E+03   0.394E+02 -.188E+03 -.309E+03   0.212E+02 0.734E+01 0.191E+02
   0.186E+03 -.373E+02 0.290E+03   -.182E+03 0.592E+02 -.309E+03   -.429E+01 -.220E+02 0.192E+02
   -.187E+03 0.380E+02 -.290E+03   0.183E+03 -.599E+02 0.309E+03   0.418E+01 0.221E+02 -.192E+02
   0.187E+03 -.376E+02 0.290E+03   -.182E+03 0.595E+02 -.309E+03   -.427E+01 -.220E+02 0.192E+02
   0.187E+03 -.379E+02 0.290E+03   -.183E+03 0.598E+02 -.309E+03   -.417E+01 -.221E+02 0.192E+02
   -.187E+03 0.376E+02 -.290E+03   0.183E+03 -.595E+02 0.309E+03   0.423E+01 0.220E+02 -.192E+02
   -.186E+03 0.377E+02 -.290E+03   0.182E+03 -.596E+02 0.309E+03   0.424E+01 0.220E+02 -.192E+02
   0.159E+03 -.303E+03 -.698E+02   -.169E+03 0.321E+03 0.496E+02   0.103E+02 -.181E+02 0.203E+02
   0.159E+03 -.303E+03 -.699E+02   -.169E+03 0.322E+03 0.497E+02   0.103E+02 -.182E+02 0.203E+02
   0.183E+03 0.290E+03 -.699E+02   -.194E+03 -.308E+03 0.497E+02   0.106E+02 0.180E+02 0.203E+02
   -.342E+03 0.138E+02 -.696E+02   0.363E+03 -.139E+02 0.494E+02   -.209E+02 0.179E+00 0.203E+02
   0.183E+03 0.290E+03 -.700E+02   -.194E+03 -.307E+03 0.498E+02   0.106E+02 0.180E+02 0.203E+02
   0.183E+03 0.289E+03 -.697E+02   -.194E+03 -.307E+03 0.495E+02   0.106E+02 0.179E+02 0.203E+02
   -.342E+03 0.139E+02 -.702E+02   0.363E+03 -.141E+02 0.500E+02   -.208E+02 0.207E+00 0.203E+02
   -.342E+03 0.137E+02 -.700E+02   0.363E+03 -.139E+02 0.498E+02   -.209E+02 0.173E+00 0.203E+02
   0.159E+03 -.303E+03 -.695E+02   -.170E+03 0.321E+03 0.493E+02   0.103E+02 -.181E+02 0.203E+02
   0.342E+03 -.140E+02 0.695E+02   -.363E+03 0.142E+02 -.493E+02   0.209E+02 -.195E+00 -.203E+02
   -.159E+03 0.304E+03 0.698E+02   0.170E+03 -.322E+03 -.496E+02   -.103E+02 0.182E+02 -.203E+02
   0.342E+03 -.140E+02 0.702E+02   -.363E+03 0.142E+02 -.500E+02   0.208E+02 -.194E+00 -.203E+02
   0.342E+03 -.136E+02 0.698E+02   -.363E+03 0.137E+02 -.496E+02   0.208E+02 -.133E+00 -.203E+02
   -.159E+03 0.303E+03 0.700E+02   0.170E+03 -.321E+03 -.498E+02   -.103E+02 0.181E+02 -.203E+02
   -.160E+03 0.304E+03 0.700E+02   0.170E+03 -.322E+03 -.499E+02   -.104E+02 0.182E+02 -.203E+02
   -.183E+03 -.290E+03 0.692E+02   0.194E+03 0.308E+03 -.490E+02   -.106E+02 -.180E+02 -.202E+02
   -.183E+03 -.289E+03 0.699E+02   0.193E+03 0.307E+03 -.497E+02   -.106E+02 -.180E+02 -.203E+02
   -.183E+03 -.290E+03 0.699E+02   0.194E+03 0.308E+03 -.498E+02   -.106E+02 -.180E+02 -.203E+02
 -----------------------------------------------------------------------------------------------
   -.152E+00 -.429E+00 0.654E-01   0.284E-12 0.000E+00 0.192E-12   0.217E+00 0.462E+00 -.721E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -3.75282     11.90104     13.39197         0.004010     -0.039780     -0.023720
     -1.54052      2.73224     13.39275         0.064714      0.028038      0.005331
      5.29403      9.23261     13.39344        -0.013267     -0.003112     -0.007058
      8.43076      9.19997      1.53584        -0.046889     -0.000144     -0.004501
      1.59619      2.70144      1.53674         0.049164     -0.036664     -0.019029
     10.64299      0.03171      1.53560         0.023783      0.034887     -0.001128
     -1.59637      5.25393      8.41609        -0.022418      0.034248      0.003923
      3.13761      7.92356      8.41700        -0.010048     -0.050696      0.021139
     10.02691      3.94476      3.44115         0.008545      0.004759      0.000180
      5.29372      1.27647      3.44044        -0.034894      0.036468     -0.006769
      1.54084      5.22285     11.48631        -0.010214     -0.014241     -0.005040
      8.43045      1.24507      6.50937         0.003548     -0.036972      0.033778
     -1.54191     10.68776      8.41631         0.077763      0.030185     -0.001006
      5.34900      6.71012      3.44154         0.044140      0.023511      0.023067
      1.59620     10.65554     11.48704         0.049699      0.005424     -0.024036
     -3.13638      7.98738     11.48627        -0.004080      0.038479     -0.001549
      8.48660      6.67849      6.51112         0.026350     -0.016576      0.007018
      3.75258      4.00915      6.51099         0.018433      0.066870      0.019470
     -1.53320      2.73592      1.60825        -0.017866     -0.023356     -0.011663
     -1.53339     10.69124     11.55828        -0.015585     -0.000658     -0.003644
     -1.60153      5.25886     11.55824         0.009701     -0.018597      0.006318
      5.28692      1.28100      6.58215         0.010816     -0.011538      0.015457
      5.28749      9.23671      1.60877         0.013640      0.004139      0.014166
      5.35585      6.71409      6.58465        -0.006073     -0.027198     -0.015186
     -3.13673      7.99511      8.34406         0.007613     -0.013149     -0.007515
      3.75388      4.01784      3.36903         0.006293     -0.012425     -0.010819
      3.13661      7.91593     11.55959        -0.000655     -0.009180      0.003970
     10.02673      3.93785      6.58360        -0.011865     -0.007389      0.000271
     -3.75411     11.89322      1.60709        -0.018947     -0.009070      0.017099
      1.53420      5.21883      8.34431         0.009243      0.004677      0.007696
      1.60269     10.65125      8.34420        -0.031980      0.028075     -0.013407
      8.42422      1.24183      3.36826         0.005423      0.007440     -0.003272
      8.42470      9.19734     13.32030         0.005210      0.006499      0.003968
      8.49284      6.67407      3.36936        -0.014889      0.003654     -0.013019
     10.64535      0.03931     13.32010        -0.001444      0.002294     -0.005654
      1.60318      2.69641     13.32061        -0.026476      0.010607      0.001141
     11.81576      1.28492      1.84427        -0.016532     -0.008757     -0.009156
     -1.96355      9.24059     11.79412        -0.021531     -0.025573     -0.009484
     -0.12979      5.61249     11.79310        -0.015234     -0.007057     -0.007671
     -2.09699      6.89580      8.10873         0.011631     -0.029596      0.008121
      1.96628      6.66922      8.10954         0.011816      0.007831      0.006225
      6.75946      1.63194      6.81700        -0.019167     -0.006067     -0.011255
      4.79610     10.87432     13.08413         0.003956     -0.015734      0.007283
      6.75905      9.58905      1.84458         0.024564     -0.011194     -0.011503
     -4.92537     10.64841     13.08269         0.009770     -0.002288      0.010528
      8.85463      2.69284      3.13286         0.002289     -0.012477      0.008163
      4.92439      5.26366      6.82053        -0.025439     -0.022028     -0.007158
      4.79447      2.91914      3.13303         0.001083     -0.028124      0.011301
      2.09509      9.01397     11.79434         0.000546      0.008702     -0.005449
      0.13065     10.30019      8.10865        -0.027769      0.004016      0.009727
      8.98614      5.03683      6.81886         0.007381      0.007553     -0.006870
      0.13139      2.34309     13.08510        -0.006113      0.010045      0.010623
      2.09601      1.05914      1.84421         0.003759      0.018333     -0.013220
      7.02082      6.32156      3.13472        -0.007813      0.012631      0.009256
     11.44249      3.68623      2.48165         0.014652     -0.003404      0.020930
     -2.33719     11.64166     12.43159        -0.001046      0.000813      0.033441
     -2.02191      4.08749     12.43284         0.000884      0.040526      0.001598
     11.25235      4.15751      7.45696        -0.026338     -0.011147      0.008595
      4.55296      7.66525      7.45816         0.024627     -0.005037      0.013247
      4.86484      0.10965      7.45582         0.003937      0.028372      0.009499
      4.36125      8.13639     12.43398        -0.015058      0.000420      0.021641
      4.86618      8.06510      2.48181        -0.004201      0.014186      0.015200
      4.36279      0.18084      2.47919        -0.015388     -0.007943      0.013705
     -4.36206      7.77485      7.47110         0.002250      0.006376     -0.027617
      2.02343      3.86891     12.44778        -0.000126     -0.033121     -0.009789
      2.52838      3.79767      2.49573         0.017694      0.011528     -0.009762
      2.52941     11.75110     12.44734         0.000071     -0.002286     -0.030691
      8.91412      7.84538      2.49503        -0.002650     -0.045242      0.004424
      2.02432     11.82237      7.47040        -0.003492     -0.001747     -0.031675
      2.33698      4.26734      7.47081        -0.011520      0.007897     -0.021773
     -4.55114      8.24638     12.44724        -0.009890      0.007250     -0.021972
      9.22744      0.29140      2.49396        -0.025103      0.012760     -0.008504
     -0.06519      2.87423      1.98226        -0.015099      0.002269     -0.001047
     -0.06545     10.83008     11.93171         0.003158      0.000887     -0.001537
     -2.45647      6.46067     11.93110         0.003458     -0.000007     -0.005330
      0.06594      5.08147      7.97041        -0.001177      0.004170      0.008863
      2.45592      9.44872      7.97105         0.004243     -0.009200      0.002400
      4.43417      2.48380      6.95671         0.004539     -0.006291     -0.008467
      6.95651      9.05745     12.94704        -0.009087      0.004528      0.010080
      4.43345     10.43858      1.98326        -0.008819      0.012328     -0.010756
      2.45796      1.49481     12.94659        -0.003443      0.006274      0.003952
      9.34631      5.47158      2.99531         0.003364     -0.006791      0.011469
      6.82443      6.85130      6.95698         0.001464      0.002795     -0.004223
      6.95584      1.10347      2.99522         0.006789      0.001118      0.010052
     -2.52133      9.33516      7.96990        -0.012669     -0.016445      0.002892
      2.52285      6.57463     11.93292         0.002453      0.017296     -0.011087
      4.36871      5.35802      2.99482        -0.011057     -0.010224      0.005167
     11.25839      1.38080     12.94649        -0.011664     -0.023913      0.006945
     -4.36845     10.55236      1.98228         0.015218      0.030506     -0.015295
      9.41156      2.59708      6.95750         0.010057      0.027543     -0.014306
     -1.75430      3.11757      0.14442        -0.000897      0.012903      0.030372
     -1.75556     11.07347     10.09487        -0.001423      0.011650      0.027395
     -1.82225      4.87481     10.09485        -0.009243     -0.005548      0.034644
      3.57940      7.91636     10.09638         0.003501     -0.002750      0.011835
      5.06536      0.89835      5.11874        -0.010227     -0.007432      0.030392
      5.06711      8.85507      0.14524        -0.014087     -0.012799      0.010672
     -3.31418     11.89272      0.14299         0.014145     -0.004385      0.047059
     10.46817      3.93780      5.11977         0.008282     -0.005773      0.035926
      5.13383      7.09570      5.12096         0.000176      0.011072      0.011316
     -3.57808      7.99556      9.80737        -0.012828      0.006355     -0.001171
      1.75548      4.83584      9.80787        -0.001902     -0.008997     -0.029774
      3.31300      4.01766      4.83270        -0.018473      0.005109     -0.036683
     10.20412      0.03830     14.78367        -0.010315      0.005722     -0.015259
      8.64621      8.81623     14.78428         0.000825     -0.009821     -0.036213
      8.64651      0.85905      4.83172         0.000131     -0.009793     -0.049642
      1.82303     11.03466      9.80734         0.011909      0.002284      0.011527
      1.82340      3.07878     14.78448         0.009396      0.005348     -0.026441
      8.71376      7.05709      4.83277         0.012302      0.010088     -0.031662
 -----------------------------------------------------------------------------------
    total drift:                                0.064265      0.033363     -0.006722


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -996.20722719 eV

  energy  without entropy=     -996.20722719  energy(sigma->0) =     -996.20722719
 
 d Force = 0.3874240E-03[ 0.122E-03, 0.652E-03]  d Energy = 0.3124301E-03 0.750E-04
 d Force = 0.1735372E+01[ 0.174E+01, 0.173E+01]  d Ewald  = 0.1750304E+01-0.149E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.4784: real time      1.4821


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.08816     -0.08404     -0.00623
     -0.08385     -0.16714      0.09944
     -0.00624      0.09942      0.60415
  FORCES: max atom, RMS     0.083423    0.031378
  FORCE total and by dimension    0.326091    0.077763
  Stress total and by dimension    0.659285    0.604155


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0179: real time      0.0182
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      41314.38 KBytes
  max/ min on nodes  :       1540.52        911.55

    ORTHCH:  cpu time      0.1832: real time      0.1837
    POTLOK:  cpu time      1.4722: real time      1.4762
    EDDIAG:  cpu time      0.4688: real time      0.4699
    CHARGE:  cpu time      0.1424: real time      0.1430
     LOOP+:  cpu time    136.9422: real time    137.2865


--------------------------------------- Ionic step        6  -------------------------------------------




--------------------------------------- Iteration      6(   1)  ---------------------------------------


    POTLOK:  cpu time      0.4612: real time      0.4623
    SETDIJ:  cpu time      1.0120: real time      1.0147
    TRIAL :  cpu time      1.8475: real time      1.8528
    CORREC:  cpu time      2.3945: real time      2.4009
    CHARGE:  cpu time      0.1364: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      5.8589: real time      5.8748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1696199E+00  (-0.1282272E+00)
 number of electron     719.9999644 magnetization      -0.0000000
 augmentation part      132.7531152 magnetization      -0.0000137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.02292647
  Ewald energy   TEWEN  =     -1471.21167125
  -Hartree energ DENC   =    -56058.10351934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.14753395
  PAW double counting   =     74465.90281578   -79782.86338845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17010.61745052
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.03760738 eV

  energy without entropy =     -996.03760738  energy(sigma->0) =     -996.03760738


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4783: real time      0.4797
    SETDIJ:  cpu time      1.0015: real time      1.0041
    TRIAL :  cpu time      1.8091: real time      1.8143
    CORREC:  cpu time      2.2881: real time      2.2944
    CHARGE:  cpu time      0.1358: real time      0.1361
    --------------------------------------------
      LOOP:  cpu time      5.7140: real time      5.7299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1282007E+00  (-0.1949150E-01)
 number of electron     719.9999643 magnetization      -0.0000000
 augmentation part      132.9079194 magnetization       0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.02292647
  Ewald energy   TEWEN  =     -1471.21167125
  -Hartree energ DENC   =    -56067.25676561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.52011108
  PAW double counting   =     74464.27699494   -79777.53087794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.67167170
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.16580803 eV

  energy without entropy =     -996.16580803  energy(sigma->0) =     -996.16580803


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   3)  ---------------------------------------


    POTLOK:  cpu time      0.5175: real time      0.5190
    SETDIJ:  cpu time      0.9950: real time      0.9976
    TRIAL :  cpu time      1.8239: real time      1.8288
    CORREC:  cpu time      2.3068: real time      2.3134
    CHARGE:  cpu time      0.1466: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      5.7907: real time      5.8071

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2027638E-01  (-0.1243459E-01)
 number of electron     719.9999644 magnetization      -0.0000000
 augmentation part      132.7702535 magnetization      -0.0000425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.02292647
  Ewald energy   TEWEN  =     -1471.21167125
  -Hartree energ DENC   =    -56065.38882125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.36907523
  PAW double counting   =     74465.63875078   -79786.11891693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17000.18257344
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.18608441 eV

  energy without entropy =     -996.18608441  energy(sigma->0) =     -996.18608441


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4803: real time      0.4814
    SETDIJ:  cpu time      0.9986: real time      1.0012
    TRIAL :  cpu time      1.8535: real time      1.8588
    CORREC:  cpu time      2.3787: real time      2.3852
    CHARGE:  cpu time      0.1438: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time      5.8557: real time      5.8739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1157670E-01  (-0.6252280E-02)
 number of electron     719.9999644 magnetization      -0.0000000
 augmentation part      132.7971981 magnetization      -0.0000218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.02292647
  Ewald energy   TEWEN  =     -1471.21167125
  -Hartree energ DENC   =    -56064.63130461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.29832322
  PAW double counting   =     74472.60147530   -79787.32213186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.64042435
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19766111 eV

  energy without entropy =     -996.19766111  energy(sigma->0) =     -996.19766111


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      0.5161: real time      0.5173
    SETDIJ:  cpu time      1.0005: real time      1.0028
    TRIAL :  cpu time      1.8107: real time      1.8153
    CORREC:  cpu time      2.3379: real time      2.3437
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      5.8039: real time      5.8183

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6491207E-02  (-0.2686310E-02)
 number of electron     719.9999644 magnetization      -0.0000000
 augmentation part      132.8108419 magnetization       0.0000221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.02292647
  Ewald energy   TEWEN  =     -1471.21167125
  -Hartree energ DENC   =    -56064.08631819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.27123741
  PAW double counting   =     74473.05936586   -79789.34067838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.60416021
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20415232 eV

  energy without entropy =     -996.20415232  energy(sigma->0) =     -996.20415232


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4920: real time      0.4931
    SETDIJ:  cpu time      1.0138: real time      1.0162
    TRIAL :  cpu time      1.7704: real time      1.7749
    CORREC:  cpu time      2.3533: real time      2.3591
    CHARGE:  cpu time      0.1363: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      5.7670: real time      5.7813

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2860323E-02  (-0.8412854E-03)
 number of electron     719.9999644 magnetization      -0.0000000
 augmentation part      132.7969684 magnetization      -0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.02292647
  Ewald energy   TEWEN  =     -1471.21167125
  -Hartree energ DENC   =    -56063.98958495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.28143780
  PAW double counting   =     74471.49778254   -79788.22422089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.26882834
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20701264 eV

  energy without entropy =     -996.20701264  energy(sigma->0) =     -996.20701264


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4733: real time      0.4744
    SETDIJ:  cpu time      0.9989: real time      1.0013
    TRIAL :  cpu time      1.8781: real time      1.8828
    CORREC:  cpu time      2.3430: real time      2.3488
    CHARGE:  cpu time      0.1356: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time      5.8297: real time      5.8444

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7329513E-03  (-0.5944078E-03)
 number of electron     719.9999644 magnetization       0.0000000
 augmentation part      132.8025937 magnetization      -0.0000105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.02292647
  Ewald energy   TEWEN  =     -1471.21167125
  -Hartree energ DENC   =    -56064.29676769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.30841557
  PAW double counting   =     74470.85827478   -79786.80915385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.76491560
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20774559 eV

  energy without entropy =     -996.20774559  energy(sigma->0) =     -996.20774559


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4725: real time      0.4736
    SETDIJ:  cpu time      1.0515: real time      1.0540
    TRIAL :  cpu time      1.9553: real time      1.9602
    CORREC:  cpu time      2.3681: real time      2.3740
    CHARGE:  cpu time      0.1361: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      5.9845: real time      5.9996

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5753200E-03  (-0.3322011E-03)
 number of electron     719.9999644 magnetization       0.0000000
 augmentation part      132.8039993 magnetization      -0.0000287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.02292647
  Ewald energy   TEWEN  =     -1471.21167125
  -Hartree energ DENC   =    -56064.65925664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.33421015
  PAW double counting   =     74470.68043531   -79786.85684347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.20326746
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20832091 eV

  energy without entropy =     -996.20832091  energy(sigma->0) =     -996.20832091


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4697: real time      0.4708
    SETDIJ:  cpu time      1.0064: real time      1.0088
    TRIAL :  cpu time      1.7651: real time      1.7695
    CORREC:  cpu time      2.6413: real time      2.6478
    CHARGE:  cpu time      0.1509: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      6.0345: real time      6.0495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3256443E-03  (-0.1535668E-03)
 number of electron     719.9999644 magnetization       0.0000000
 augmentation part      132.8003888 magnetization      -0.0000053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.02292647
  Ewald energy   TEWEN  =     -1471.21167125
  -Hartree energ DENC   =    -56064.66931864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.33533139
  PAW double counting   =     74471.31175020   -79787.55942376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.12338696
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20864655 eV

  energy without entropy =     -996.20864655  energy(sigma->0) =     -996.20864655


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4851: real time      0.4863
    SETDIJ:  cpu time      1.0009: real time      1.0033
    TRIAL :  cpu time      1.8124: real time      1.8170
    CORREC:  cpu time      2.2838: real time      2.2895
    CHARGE:  cpu time      0.1363: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      5.7198: real time      5.7340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1502021E-03  (-0.1410707E-03)
 number of electron     719.9999644 magnetization      -0.0000000
 augmentation part      132.7992009 magnetization       0.0000345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.02292647
  Ewald energy   TEWEN  =     -1471.21167125
  -Hartree energ DENC   =    -56064.49454563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.32480030
  PAW double counting   =     74472.13196447   -79788.24977574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.41764137
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20879676 eV

  energy without entropy =     -996.20879676  energy(sigma->0) =     -996.20879676


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4633: real time      0.4644
    SETDIJ:  cpu time      0.9980: real time      1.0003
    TRIAL :  cpu time      1.7510: real time      1.7554
    CORREC:  cpu time      2.3303: real time      2.3360
    CHARGE:  cpu time      0.1655: real time      0.1659
    --------------------------------------------
      LOOP:  cpu time      5.7091: real time      5.7232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1335858E-03  (-0.4396790E-04)
 number of electron     719.9999644 magnetization      -0.0000000
 augmentation part      132.7986884 magnetization       0.0000169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.02292647
  Ewald energy   TEWEN  =     -1471.21167125
  -Hartree energ DENC   =    -56064.28461719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.31191464
  PAW double counting   =     74473.10573979   -79789.24852115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.58984764
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20893034 eV

  energy without entropy =     -996.20893034  energy(sigma->0) =     -996.20893034


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4874: real time      0.4886
    SETDIJ:  cpu time      1.0063: real time      1.0087
    TRIAL :  cpu time      1.8510: real time      1.8556
    CORREC:  cpu time      2.3321: real time      2.3378
    CHARGE:  cpu time      0.1359: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time      5.8137: real time      5.8284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4856709E-04  (-0.2766128E-04)
 number of electron     719.9999644 magnetization      -0.0000000
 augmentation part      132.7987054 magnetization      -0.0000089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.02292647
  Ewald energy   TEWEN  =     -1471.21167125
  -Hartree energ DENC   =    -56064.21682807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.30804888
  PAW double counting   =     74473.51894243   -79789.65760663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.65793672
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20897891 eV

  energy without entropy =     -996.20897891  energy(sigma->0) =     -996.20897891


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4634: real time      0.4645
    SETDIJ:  cpu time      0.9999: real time      1.0022
    TRIAL :  cpu time      1.7894: real time      1.7939
    CORREC:  cpu time      2.2906: real time      2.2962
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      5.6822: real time      5.6965

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1890943E-04  (-0.1924901E-04)
 number of electron     719.9999644 magnetization      -0.0000000
 augmentation part      132.7990701 magnetization      -0.0000224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.02292647
  Ewald energy   TEWEN  =     -1471.21167125
  -Hartree energ DENC   =    -56064.24453859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.31017424
  PAW double counting   =     74473.54080106   -79789.66534603
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.64648970
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20899782 eV

  energy without entropy =     -996.20899782  energy(sigma->0) =     -996.20899782


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4740: real time      0.4751
    SETDIJ:  cpu time      1.0033: real time      1.0056
    TRIAL :  cpu time      1.7688: real time      1.7732
    CORREC:  cpu time      2.3223: real time      2.3281
    CHARGE:  cpu time      0.1798: real time      0.1802
    --------------------------------------------
      LOOP:  cpu time      5.7489: real time      5.7635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9431431E-05  (-0.1317880E-04)
 number of electron     719.9999644 magnetization      -0.0000000
 augmentation part      132.7994437 magnetization      -0.0000211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.02292647
  Ewald energy   TEWEN  =     -1471.21167125
  -Hartree energ DENC   =    -56064.30572256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.31437846
  PAW double counting   =     74473.45549163   -79789.57705706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.59249892
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20900725 eV

  energy without entropy =     -996.20900725  energy(sigma->0) =     -996.20900725


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4920: real time      0.4931
    SETDIJ:  cpu time      1.2467: real time      1.2497
    TRIAL :  cpu time      1.8367: real time      1.8413
    CORREC:  cpu time      2.3889: real time      2.3948
    CHARGE:  cpu time      0.1366: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      6.1020: real time      6.1173

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6037648E-05  (-0.9994758E-05)
 number of electron     719.9999644 magnetization      -0.0000000
 augmentation part      132.7992520 magnetization      -0.0000062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.02292647
  Ewald energy   TEWEN  =     -1471.21167125
  -Hartree energ DENC   =    -56064.36622059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.31842851
  PAW double counting   =     74473.37036411   -79789.49617899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.53180753
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20901329 eV

  energy without entropy =     -996.20901329  energy(sigma->0) =     -996.20901329


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4891: real time      0.4903
    SETDIJ:  cpu time      1.0196: real time      1.0220
    TRIAL :  cpu time      1.7666: real time      1.7711
    CORREC:  cpu time      2.3623: real time      2.3682
    CHARGE:  cpu time      0.1433: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time      5.7821: real time      5.7964

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1004814E-04  (-0.9267641E-05)
 number of electron     719.9999644 magnetization      -0.0000000
 augmentation part      132.7990924 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.02292647
  Ewald energy   TEWEN  =     -1471.21167125
  -Hartree energ DENC   =    -56064.38231664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.31944069
  PAW double counting   =     74473.37883352   -79789.50019734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.52118476
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20902334 eV

  energy without entropy =     -996.20902334  energy(sigma->0) =     -996.20902334


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4874: real time      0.4885
    SETDIJ:  cpu time      0.9934: real time      0.9957
    TRIAL :  cpu time      1.7673: real time      1.7717
    CORREC:  cpu time      2.4001: real time      2.4061
    CHARGE:  cpu time      0.1767: real time      0.1771
    --------------------------------------------
      LOOP:  cpu time      5.8259: real time      5.8403

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1001518E-04  (-0.7673958E-05)
 number of electron     719.9999644 magnetization       0.0000000
 augmentation part      132.7992628 magnetization      -0.0000028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.02292647
  Ewald energy   TEWEN  =     -1471.21167125
  -Hartree energ DENC   =    -56064.39468181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.32028496
  PAW double counting   =     74473.39053141   -79789.50541479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.51615432
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20903335 eV

  energy without entropy =     -996.20903335  energy(sigma->0) =     -996.20903335


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4691: real time      0.4703
    SETDIJ:  cpu time      0.9986: real time      1.0010
    TRIAL :  cpu time      1.8094: real time      1.8139
    CORREC:  cpu time      2.4316: real time      2.4376
    CHARGE:  cpu time      0.1363: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      5.8461: real time      5.8605

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7897033E-05  (-0.5719477E-05)
 number of electron     719.9999644 magnetization       0.0000000
 augmentation part      132.7991210 magnetization      -0.0000078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.02292647
  Ewald energy   TEWEN  =     -1471.21167125
  -Hartree energ DENC   =    -56064.39988425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.32058857
  PAW double counting   =     74473.41020943   -79789.53137932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.50497688
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20904125 eV

  energy without entropy =     -996.20904125  energy(sigma->0) =     -996.20904125


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4705: real time      0.4716
    SETDIJ:  cpu time      1.0131: real time      1.0155
    TRIAL :  cpu time      1.7574: real time      1.7618
    CORREC:  cpu time      2.3141: real time      2.3198
    CHARGE:  cpu time      0.1403: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      5.6963: real time      5.7107

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4237241E-05  (-0.4570298E-05)
 number of electron     719.9999644 magnetization       0.0000000
 augmentation part      132.7985790 magnetization       0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.02292647
  Ewald energy   TEWEN  =     -1471.21167125
  -Hartree energ DENC   =    -56064.41545349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.32128495
  PAW double counting   =     74473.47680906   -79789.59681680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.49127041
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20904549 eV

  energy without entropy =     -996.20904549  energy(sigma->0) =     -996.20904549


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  20)  ---------------------------------------


    POTLOK:  cpu time      0.5564: real time      0.5577
    SETDIJ:  cpu time      1.1377: real time      1.1404
    TRIAL :  cpu time      1.8395: real time      1.8441
    CORREC:  cpu time      2.2959: real time      2.3016
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      5.9685: real time      5.9833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7589697E-06  (-0.1354614E-04)
 number of electron     719.9999644 magnetization       0.0000000
 augmentation part      132.7992032 magnetization      -0.0000061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.02292647
  Ewald energy   TEWEN  =     -1471.21167125
  -Hartree energ DENC   =    -56064.42670120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.32162245
  PAW double counting   =     74473.62146345   -79789.72664966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.49518097
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20904473 eV

  energy without entropy =     -996.20904473  energy(sigma->0) =     -996.20904473


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4823: real time      0.4835
    SETDIJ:  cpu time      1.0051: real time      1.0075
    TRIAL :  cpu time      1.7823: real time      1.7868
    CORREC:  cpu time      2.3383: real time      2.3440
    CHARGE:  cpu time      0.1361: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      5.7452: real time      5.7597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5814261E-05  (-0.1307221E-04)
 number of electron     719.9999644 magnetization       0.0000000
 augmentation part      132.7989580 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.02292647
  Ewald energy   TEWEN  =     -1471.21167125
  -Hartree energ DENC   =    -56064.39771325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.32008752
  PAW double counting   =     74473.59865949   -79789.72693639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.49954912
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20905054 eV

  energy without entropy =     -996.20905054  energy(sigma->0) =     -996.20905054


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4662: real time      0.4673
    SETDIJ:  cpu time      0.9998: real time      1.0021
    TRIAL :  cpu time      1.8088: real time      1.8134
    CORREC:  cpu time      2.3670: real time      2.3729
    CHARGE:  cpu time      0.1363: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      5.7794: real time      5.7938

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1161864E-04  (-0.5805488E-06)
 number of electron     719.9999644 magnetization       0.0000000
 augmentation part      132.7988850 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.02292647
  Ewald energy   TEWEN  =     -1471.21167125
  -Hartree energ DENC   =    -56064.40437287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.32049163
  PAW double counting   =     74473.60438625   -79789.72339157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.50257680
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20906216 eV

  energy without entropy =     -996.20906216  energy(sigma->0) =     -996.20906216


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4650: real time      0.4661
    SETDIJ:  cpu time      1.0019: real time      1.0042
    TRIAL :  cpu time      1.7528: real time      1.7572
    CORREC:  cpu time      2.3386: real time      2.3444
    CHARGE:  cpu time      0.1357: real time      0.1360
    --------------------------------------------
      LOOP:  cpu time      5.6950: real time      5.7092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9623182E-07  (-0.4114033E-06)
 number of electron     719.9999644 magnetization       0.0000000
 augmentation part      132.7988533 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.02292647
  Ewald energy   TEWEN  =     -1471.21167125
  -Hartree energ DENC   =    -56064.40606063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.32060657
  PAW double counting   =     74473.60609321   -79789.72220779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.50389463
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20906206 eV

  energy without entropy =     -996.20906206  energy(sigma->0) =     -996.20906206


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4688: real time      0.4699
    SETDIJ:  cpu time      1.0071: real time      1.0095
    TRIAL :  cpu time      1.8089: real time      1.8134
    CORREC:  cpu time      2.3242: real time      2.3299
    CHARGE:  cpu time      0.1458: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      5.7556: real time      5.7702

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2766319E-07  (-0.3768766E-06)
 number of electron     719.9999644 magnetization       0.0000000
 augmentation part      132.7988392 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.02292647
  Ewald energy   TEWEN  =     -1471.21167125
  -Hartree energ DENC   =    -56064.40663572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.32066022
  PAW double counting   =     74473.60701823   -79789.72182263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.50468339
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20906209 eV

  energy without entropy =     -996.20906209  energy(sigma->0) =     -996.20906209


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4685: real time      0.4696
    SETDIJ:  cpu time      1.0097: real time      1.0121
    TRIAL :  cpu time      1.9184: real time      1.9232
    CORREC:  cpu time      2.3987: real time      2.4046
    CHARGE:  cpu time      0.1407: real time      0.1410
    --------------------------------------------
      LOOP:  cpu time      5.9369: real time      5.9519

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1297012E-06  (-0.3539704E-06)
 number of electron     719.9999644 magnetization       0.0000000
 augmentation part      132.7988369 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.02292647
  Ewald energy   TEWEN  =     -1471.21167125
  -Hartree energ DENC   =    -56064.40669249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.32068744
  PAW double counting   =     74473.60782076   -79789.72200736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.50527178
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20906222 eV

  energy without entropy =     -996.20906222  energy(sigma->0) =     -996.20906222


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4911: real time      0.4922
    SETDIJ:  cpu time      1.0026: real time      1.0049
    TRIAL :  cpu time      1.8164: real time      1.8209
    CORREC:  cpu time      2.3093: real time      2.3150
    CHARGE:  cpu time      0.1363: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      5.7566: real time      5.7711

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2014422E-06  (-0.2646554E-06)
 number of electron     719.9999644 magnetization       0.0000000
 augmentation part      132.7988397 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.02292647
  Ewald energy   TEWEN  =     -1471.21167125
  -Hartree energ DENC   =    -56064.40631401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.32069167
  PAW double counting   =     74473.60868376   -79789.72270811
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.50581693
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20906242 eV

  energy without entropy =     -996.20906242  energy(sigma->0) =     -996.20906242


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  27)  ---------------------------------------


    POTLOK:  cpu time      0.5004: real time      0.5015
    SETDIJ:  cpu time      1.0033: real time      1.0057
    TRIAL :  cpu time      1.8436: real time      1.8482
    CORREC:  cpu time      2.3315: real time      2.3373
    CHARGE:  cpu time      0.1624: real time      0.1627
    --------------------------------------------
      LOOP:  cpu time      5.8423: real time      5.8568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1516601E-06  (-0.1504108E-06)
 number of electron     719.9999644 magnetization       0.0000000
 augmentation part      132.7988417 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.02292647
  Ewald energy   TEWEN  =     -1471.21167125
  -Hartree energ DENC   =    -56064.40576062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.32068205
  PAW double counting   =     74473.60958602   -79789.72365962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.50631161
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20906257 eV

  energy without entropy =     -996.20906257  energy(sigma->0) =     -996.20906257


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4927: real time      0.4939
    SETDIJ:  cpu time      1.0064: real time      1.0088
    TRIAL :  cpu time      1.8073: real time      1.8118
    CORREC:  cpu time      2.4510: real time      2.4570
    CHARGE:  cpu time      0.1668: real time      0.1672
    --------------------------------------------
      LOOP:  cpu time      5.9251: real time      5.9399

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1242734E-07  (-0.1192435E-06)
 number of electron     719.9999644 magnetization       0.0000000
 augmentation part      132.7988433 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.02292647
  Ewald energy   TEWEN  =     -1471.21167125
  -Hartree energ DENC   =    -56064.40536015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.32067298
  PAW double counting   =     74473.61038151   -79789.72450197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.50665616
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20906259 eV

  energy without entropy =     -996.20906259  energy(sigma->0) =     -996.20906259


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  29)  ---------------------------------------


    POTLOK:  cpu time      0.5292: real time      0.5305
    SETDIJ:  cpu time      1.0030: real time      1.0054
    TRIAL :  cpu time      1.7811: real time      1.7856
    CORREC:  cpu time      2.2904: real time      2.2961
    CHARGE:  cpu time      0.1361: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      5.7406: real time      5.7553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4121102E-07  (-0.1132898E-06)
 number of electron     719.9999644 magnetization       0.0000000
 augmentation part      132.7988447 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.02292647
  Ewald energy   TEWEN  =     -1471.21167125
  -Hartree energ DENC   =    -56064.40501191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.32066484
  PAW double counting   =     74473.61123669   -79789.72539680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.50695658
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20906255 eV

  energy without entropy =     -996.20906255  energy(sigma->0) =     -996.20906255


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4717: real time      0.4728
    SETDIJ:  cpu time      0.9957: real time      0.9980
    TRIAL :  cpu time      1.8827: real time      1.8874
    CORREC:  cpu time      2.3884: real time      2.3942
    CHARGE:  cpu time      0.1369: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      5.8762: real time      5.8910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3022433E-07  (-0.1065418E-06)
 number of electron     719.9999644 magnetization       0.0000000
 augmentation part      132.7988460 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.02292647
  Ewald energy   TEWEN  =     -1471.21167125
  -Hartree energ DENC   =    -56064.40465368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.32065628
  PAW double counting   =     74473.61226684   -79789.72646614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.50726702
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20906252 eV

  energy without entropy =     -996.20906252  energy(sigma->0) =     -996.20906252


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4955: real time      0.4967
    SETDIJ:  cpu time      1.0111: real time      1.0135
    TRIAL :  cpu time      1.7713: real time      1.7757
    CORREC:  cpu time      2.3412: real time      2.3470
    EDDIAG:  cpu time      0.4689: real time      0.4700
    CHARGE:  cpu time      0.1438: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time      6.2326: real time      6.2484

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1130684E-07  (-0.8967555E-07)
 number of electron     719.9999644 magnetization       0.0000000
 augmentation part      132.7988470 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       673.02292647
  Ewald energy   TEWEN  =     -1471.21167125
  -Hartree energ DENC   =    -56064.40427800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.32064695
  PAW double counting   =     74473.61344560   -79789.72768384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.50759442
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20906250 eV

  energy without entropy =     -996.20906250  energy(sigma->0) =     -996.20906250


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.3565


 average (electrostatic) potential at core
  the test charge radii are     0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1-105.8396       2-105.8503       3-105.8475       4-105.8392       5-105.8435
       6-105.8436       7-105.8540       8-105.8435       9-105.8457      10-105.8426
      11-105.8494      12-105.8493      13-105.8384      14-105.8480      15-105.8428
      16-105.8473      17-105.8452      18-105.8474      19 -84.9998      20 -84.9999
      21 -85.0006      22 -84.9956      23 -85.0012      24 -85.0026      25 -85.0015
      26 -84.9989      27 -85.0013      28 -84.9997      29 -84.9939      30 -85.0044
      31 -85.0041      32 -84.9962      33 -84.9991      34 -84.9988      35 -84.9992
      36 -84.9998      37-125.2940      38-125.2968      39-125.3011      40-125.3064
      41-125.3016      42-125.3006      43-125.2981      44-125.2954      45-125.2955
      46-125.2987      47-125.2982      48-125.2934      49-125.2967      50-125.2962
      51-125.2964      52-125.2991      53-125.2938      54-125.2985      55-125.2365
      56-125.2353      57-125.2409      58-125.2412      59-125.2410      60-125.2284
      61-125.2372      62-125.2426      63-125.2300      64-125.2399      65-125.2407
      66-125.2387      67-125.2354      68-125.2342      69-125.2399      70-125.2369
      71-125.2372      72-125.2340      73-125.2519      74-125.2536      75-125.2479
      76-125.2562      77-125.2556      78-125.2503      79-125.2498      80-125.2478
      81-125.2453      82-125.2491      83-125.2522      84-125.2459      85-125.2459
      86-125.2554      87-125.2516      88-125.2564      89-125.2433      90-125.2501
      91-125.2928      92-125.2890      93-125.2915      94-125.2869      95-125.2837
      96-125.2916      97-125.2854      98-125.2852      99-125.2863     100-125.2901
     101-125.2945     102-125.2925     103-125.2844     104-125.2840     105-125.2926
     106-125.2850     107-125.2843     108-125.2887
 
 
 
 E-fermi :  -2.7214     XC(G=0):  -6.1716     alpha+bet : -5.8246

 Fermi energy:        -2.7214240343

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -106.6787      1.00000
      2    -106.6749      1.00000
      3    -106.6742      1.00000
      4    -106.6741      1.00000
      5    -106.6727      1.00000
      6    -106.6723      1.00000
      7    -106.6722      1.00000
      8    -106.6721      1.00000
      9    -106.6704      1.00000
     10    -106.6701      1.00000
     11    -106.6685      1.00000
     12    -106.6682      1.00000
     13    -106.6682      1.00000
     14    -106.6677      1.00000
     15    -106.6673      1.00000
     16    -106.6643      1.00000
     17    -106.6640      1.00000
     18    -106.6630      1.00000
     19     -66.4206      1.00000
     20     -66.4170      1.00000
     21     -66.4162      1.00000
     22     -66.4161      1.00000
     23     -66.4147      1.00000
     24     -66.4143      1.00000
     25     -66.4141      1.00000
     26     -66.4140      1.00000
     27     -66.4123      1.00000
     28     -66.4120      1.00000
     29     -66.4104      1.00000
     30     -66.4102      1.00000
     31     -66.4101      1.00000
     32     -66.4095      1.00000
     33     -66.4092      1.00000
     34     -66.4078      1.00000
     35     -66.4063      1.00000
     36     -66.4060      1.00000
     37     -66.4051      1.00000
     38     -66.4038      1.00000
     39     -66.4031      1.00000
     40     -66.4031      1.00000
     41     -66.4016      1.00000
     42     -66.4013      1.00000
     43     -66.4012      1.00000
     44     -66.4011      1.00000
     45     -66.3994      1.00000
     46     -66.3991      1.00000
     47     -66.3974      1.00000
     48     -66.3973      1.00000
     49     -66.3971      1.00000
     50     -66.3967      1.00000
     51     -66.3963      1.00000
     52     -66.3947      1.00000
     53     -66.3933      1.00000
     54     -66.3930      1.00000
     55     -66.3920      1.00000
     56     -66.3910      1.00000
     57     -66.3903      1.00000
     58     -66.3902      1.00000
     59     -66.3887      1.00000
     60     -66.3883      1.00000
     61     -66.3882      1.00000
     62     -66.3882      1.00000
     63     -66.3864      1.00000
     64     -66.3861      1.00000
     65     -66.3846      1.00000
     66     -66.3843      1.00000
     67     -66.3842      1.00000
     68     -66.3837      1.00000
     69     -66.3834      1.00000
     70     -66.3803      1.00000
     71     -66.3800      1.00000
     72     -66.3791      1.00000
     73     -24.4364      1.00000
     74     -24.3439      1.00000
     75     -24.3424      1.00000
     76     -24.3118      1.00000
     77     -24.3107      1.00000
     78     -24.3105      1.00000
     79     -24.3098      1.00000
     80     -24.2472      1.00000
     81     -24.2465      1.00000
     82     -24.2200      1.00000
     83     -24.2194      1.00000
     84     -24.2052      1.00000
     85     -24.2036      1.00000
     86     -24.1949      1.00000
     87     -24.1934      1.00000
     88     -24.1932      1.00000
     89     -24.1930      1.00000
     90     -24.1728      1.00000
     91     -22.1214      1.00000
     92     -22.1209      1.00000
     93     -22.1207      1.00000
     94     -22.1187      1.00000
     95     -22.1178      1.00000
     96     -22.1170      1.00000
     97     -22.1132      1.00000
     98     -22.1010      1.00000
     99     -22.0992      1.00000
    100     -22.0603      1.00000
    101     -22.0601      1.00000
    102     -21.9731      1.00000
    103     -21.9719      1.00000
    104     -21.9697      1.00000
    105     -21.9695      1.00000
    106     -21.8958      1.00000
    107     -21.8941      1.00000
    108     -21.7684      1.00000
    109     -21.7657      1.00000
    110     -21.7637      1.00000
    111     -21.7520      1.00000
    112     -21.7514      1.00000
    113     -21.7508      1.00000
    114     -21.7497      1.00000
    115     -21.7486      1.00000
    116     -21.7476      1.00000
    117     -21.7461      1.00000
    118     -21.7431      1.00000
    119     -21.7388      1.00000
    120     -21.7388      1.00000
    121     -21.7373      1.00000
    122     -21.7360      1.00000
    123     -21.7353      1.00000
    124     -21.7342      1.00000
    125     -21.7335      1.00000
    126     -21.7331      1.00000
    127     -21.7326      1.00000
    128     -21.7319      1.00000
    129     -21.7297      1.00000
    130     -21.7294      1.00000
    131     -21.7283      1.00000
    132     -21.7247      1.00000
    133     -21.7239      1.00000
    134     -21.7228      1.00000
    135     -21.7216      1.00000
    136     -21.7178      1.00000
    137     -21.7170      1.00000
    138     -21.7161      1.00000
    139     -21.7154      1.00000
    140     -21.7149      1.00000
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    490       9.2264      0.00000
 Fermi energy:        -2.7214240343

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -106.6787      1.00000
      2    -106.6749      1.00000
      3    -106.6742      1.00000
      4    -106.6741      1.00000
      5    -106.6727      1.00000
      6    -106.6723      1.00000
      7    -106.6722      1.00000
      8    -106.6721      1.00000
      9    -106.6704      1.00000
     10    -106.6701      1.00000
     11    -106.6685      1.00000
     12    -106.6682      1.00000
     13    -106.6682      1.00000
     14    -106.6677      1.00000
     15    -106.6673      1.00000
     16    -106.6643      1.00000
     17    -106.6640      1.00000
     18    -106.6630      1.00000
     19     -66.4206      1.00000
     20     -66.4170      1.00000
     21     -66.4162      1.00000
     22     -66.4161      1.00000
     23     -66.4147      1.00000
     24     -66.4143      1.00000
     25     -66.4141      1.00000
     26     -66.4140      1.00000
     27     -66.4123      1.00000
     28     -66.4120      1.00000
     29     -66.4104      1.00000
     30     -66.4102      1.00000
     31     -66.4101      1.00000
     32     -66.4095      1.00000
     33     -66.4092      1.00000
     34     -66.4078      1.00000
     35     -66.4063      1.00000
     36     -66.4060      1.00000
     37     -66.4051      1.00000
     38     -66.4038      1.00000
     39     -66.4031      1.00000
     40     -66.4031      1.00000
     41     -66.4016      1.00000
     42     -66.4013      1.00000
     43     -66.4012      1.00000
     44     -66.4011      1.00000
     45     -66.3994      1.00000
     46     -66.3991      1.00000
     47     -66.3974      1.00000
     48     -66.3973      1.00000
     49     -66.3971      1.00000
     50     -66.3967      1.00000
     51     -66.3963      1.00000
     52     -66.3947      1.00000
     53     -66.3933      1.00000
     54     -66.3930      1.00000
     55     -66.3920      1.00000
     56     -66.3910      1.00000
     57     -66.3903      1.00000
     58     -66.3902      1.00000
     59     -66.3887      1.00000
     60     -66.3883      1.00000
     61     -66.3882      1.00000
     62     -66.3882      1.00000
     63     -66.3864      1.00000
     64     -66.3861      1.00000
     65     -66.3846      1.00000
     66     -66.3843      1.00000
     67     -66.3842      1.00000
     68     -66.3837      1.00000
     69     -66.3834      1.00000
     70     -66.3803      1.00000
     71     -66.3800      1.00000
     72     -66.3791      1.00000
     73     -24.4364      1.00000
     74     -24.3439      1.00000
     75     -24.3424      1.00000
     76     -24.3118      1.00000
     77     -24.3107      1.00000
     78     -24.3105      1.00000
     79     -24.3098      1.00000
     80     -24.2472      1.00000
     81     -24.2465      1.00000
     82     -24.2200      1.00000
     83     -24.2194      1.00000
     84     -24.2052      1.00000
     85     -24.2036      1.00000
     86     -24.1949      1.00000
     87     -24.1934      1.00000
     88     -24.1932      1.00000
     89     -24.1930      1.00000
     90     -24.1728      1.00000
     91     -22.1214      1.00000
     92     -22.1209      1.00000
     93     -22.1207      1.00000
     94     -22.1187      1.00000
     95     -22.1178      1.00000
     96     -22.1170      1.00000
     97     -22.1132      1.00000
     98     -22.1010      1.00000
     99     -22.0992      1.00000
    100     -22.0603      1.00000
    101     -22.0601      1.00000
    102     -21.9731      1.00000
    103     -21.9719      1.00000
    104     -21.9697      1.00000
    105     -21.9695      1.00000
    106     -21.8958      1.00000
    107     -21.8941      1.00000
    108     -21.7684      1.00000
    109     -21.7657      1.00000
    110     -21.7637      1.00000
    111     -21.7520      1.00000
    112     -21.7514      1.00000
    113     -21.7508      1.00000
    114     -21.7497      1.00000
    115     -21.7486      1.00000
    116     -21.7476      1.00000
    117     -21.7461      1.00000
    118     -21.7431      1.00000
    119     -21.7388      1.00000
    120     -21.7388      1.00000
    121     -21.7373      1.00000
    122     -21.7360      1.00000
    123     -21.7353      1.00000
    124     -21.7342      1.00000
    125     -21.7335      1.00000
    126     -21.7331      1.00000
    127     -21.7326      1.00000
    128     -21.7319      1.00000
    129     -21.7297      1.00000
    130     -21.7294      1.00000
    131     -21.7283      1.00000
    132     -21.7247      1.00000
    133     -21.7239      1.00000
    134     -21.7228      1.00000
    135     -21.7216      1.00000
    136     -21.7178      1.00000
    137     -21.7170      1.00000
    138     -21.7161      1.00000
    139     -21.7154      1.00000
    140     -21.7149      1.00000
    141     -21.7134      1.00000
    142     -21.7129      1.00000
    143     -21.7121      1.00000
    144     -21.7116      1.00000
    145     -12.6311      1.00000
    146     -12.1567      1.00000
    147     -12.1562      1.00000
    148     -11.9278      1.00000
    149     -11.9278      1.00000
    150     -11.9264      1.00000
    151     -11.9248      1.00000
    152     -11.6542      1.00000
    153     -11.6538      1.00000
    154     -11.3960      1.00000
    155     -11.3951      1.00000
    156     -11.3780      1.00000
    157     -11.3775      1.00000
    158     -11.3762      1.00000
    159     -11.3759      1.00000
    160     -11.3382      1.00000
    161     -11.3360      1.00000
    162     -11.3352      1.00000
    163     -10.2331      1.00000
    164     -10.0313      1.00000
    165     -10.0300      1.00000
    166     -10.0293      1.00000
    167     -10.0278      1.00000
    168      -9.9955      1.00000
    169      -9.9944      1.00000
    170      -9.7849      1.00000
    171      -9.7843      1.00000
    172      -9.6041      1.00000
    173      -9.6038      1.00000
    174      -9.1705      1.00000
    175      -9.1696      1.00000
    176      -9.1687      1.00000
    177      -9.1681      1.00000
    178      -9.0855      1.00000
    179      -9.0846      1.00000
    180      -8.9587      1.00000
    181      -8.9580      1.00000
    182      -8.9570      1.00000
    183      -8.9559      1.00000
    184      -8.9263      1.00000
    185      -8.8712      1.00000
    186      -8.8705      1.00000
    187      -8.8228      1.00000
    188      -8.8216      1.00000
    189      -8.7792      1.00000
    190      -8.7787      1.00000
    191      -8.7777      1.00000
    192      -8.7774      1.00000
    193      -8.7762      1.00000
    194      -8.7760      1.00000
    195      -8.6389      1.00000
    196      -8.5911      1.00000
    197      -8.5903      1.00000
    198      -8.5805      1.00000
    199      -8.5797      1.00000
    200      -8.5792      1.00000
    201      -8.5788      1.00000
    202      -8.5371      1.00000
    203      -8.5232      1.00000
    204      -8.5206      1.00000
    205      -8.4851      1.00000
    206      -8.4843      1.00000
    207      -8.4801      1.00000
    208      -8.4795      1.00000
    209      -8.4252      1.00000
    210      -8.2663      1.00000
    211      -8.2655      1.00000
    212      -8.2644      1.00000
    213      -8.2629      1.00000
    214      -8.1207      1.00000
    215      -8.1191      1.00000
    216      -8.0510      1.00000
    217      -6.4639      1.00000
    218      -6.4632      1.00000
    219      -6.4519      1.00000
    220      -6.4207      1.00000
    221      -6.4200      1.00000
    222      -6.3923      1.00000
    223      -6.3914      1.00000
    224      -6.3911      1.00000
    225      -6.3901      1.00000
    226      -6.3525      1.00000
    227      -6.3515      1.00000
    228      -6.3263      1.00000
    229      -6.3253      1.00000
    230      -6.2752      1.00000
    231      -6.2465      1.00000
    232      -6.2459      1.00000
    233      -6.2448      1.00000
    234      -6.2439      1.00000
    235      -6.1863      1.00000
    236      -6.1215      1.00000
    237      -6.1210      1.00000
    238      -6.1208      1.00000
    239      -6.1202      1.00000
    240      -6.0178      1.00000
    241      -6.0174      1.00000
    242      -6.0137      1.00000
    243      -6.0128      1.00000
    244      -5.6508      1.00000
    245      -5.6502      1.00000
    246      -5.6240      1.00000
    247      -5.5946      1.00000
    248      -5.5934      1.00000
    249      -5.5378      1.00000
    250      -5.4737      1.00000
    251      -5.4735      1.00000
    252      -5.4630      1.00000
    253      -5.4626      1.00000
    254      -5.4278      1.00000
    255      -5.4276      1.00000
    256      -5.4263      1.00000
    257      -5.4259      1.00000
    258      -5.3785      1.00000
    259      -5.3777      1.00000
    260      -5.2294      1.00000
    261      -5.2277      1.00000
    262      -5.2186      1.00000
    263      -5.1902      1.00000
    264      -5.1898      1.00000
    265      -5.1891      1.00000
    266      -5.1884      1.00000
    267      -5.1544      1.00000
    268      -5.1543      1.00000
    269      -5.1197      1.00000
    270      -5.1193      1.00000
    271      -5.1179      1.00000
    272      -5.1173      1.00000
    273      -5.0935      1.00000
    274      -5.0843      1.00000
    275      -5.0836      1.00000
    276      -5.0827      1.00000
    277      -5.0822      1.00000
    278      -5.0780      1.00000
    279      -5.0776      1.00000
    280      -5.0726      1.00000
    281      -5.0722      1.00000
    282      -5.0502      1.00000
    283      -5.0495      1.00000
    284      -5.0472      1.00000
    285      -5.0470      1.00000
    286      -5.0467      1.00000
    287      -5.0460      1.00000
    288      -5.0023      1.00000
    289      -5.0009      1.00000
    290      -4.9968      1.00000
    291      -4.9960      1.00000
    292      -4.9955      1.00000
    293      -4.9952      1.00000
    294      -4.9871      1.00000
    295      -4.9460      1.00000
    296      -4.9455      1.00000
    297      -4.9295      1.00000
    298      -4.9247      1.00000
    299      -4.9237      1.00000
    300      -4.8686      1.00000
    301      -4.8682      1.00000
    302      -4.8334      1.00000
    303      -4.8330      1.00000
    304      -4.8320      1.00000
    305      -4.8314      1.00000
    306      -4.7441      1.00000
    307      -4.0222      1.00000
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    309      -4.0212      1.00000
    310      -4.0208      1.00000
    311      -4.0067      1.00000
    312      -4.0063      1.00000
    313      -3.9871      1.00000
    314      -3.9770      1.00000
    315      -3.9765      1.00000
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    318      -3.9205      1.00000
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    322      -3.9180      1.00000
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    327      -3.8607      1.00000
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    330      -3.8222      1.00000
    331      -3.8215      1.00000
    332      -3.8202      1.00000
    333      -3.8197      1.00000
    334      -3.6526      1.00000
    335      -3.4784      1.00000
    336      -3.4781      1.00000
    337      -3.4779      1.00000
    338      -3.4769      1.00000
    339      -3.4627      1.00000
    340      -3.4620      1.00000
    341      -3.3612      1.00000
    342      -3.3608      1.00000
    343      -3.3599      1.00000
    344      -3.3587      1.00000
    345      -3.2903      1.00000
    346      -3.2897      1.00000
    347      -3.2763      1.00000
    348      -3.2761      1.00000
    349      -3.2757      1.00000
    350      -3.2746      1.00000
    351      -3.2636      1.00000
    352      -3.2630      1.00000
    353      -3.1622      1.00000
    354      -3.1613      1.00000
    355      -3.1597      1.00000
    356      -3.1550      1.00000
    357      -3.1545      1.00000
    358      -3.1419      1.00000
    359      -3.1385      1.00000
    360      -3.1374      1.00000
    361       3.3032      0.00000
    362       4.0603      0.00000
    363       4.0615      0.00000
    364       4.7050      0.00000
    365       4.7058      0.00000
    366       4.7065      0.00000
    367       4.7079      0.00000
    368       4.9276      0.00000
    369       4.9282      0.00000
    370       5.1515      0.00000
    371       5.4827      0.00000
    372       5.4833      0.00000
    373       5.4997      0.00000
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    376       5.5440      0.00000
    377       5.5956      0.00000
    378       5.5957      0.00000
    379       5.5972      0.00000
    380       5.5979      0.00000
    381       5.6338      0.00000
    382       6.3394      0.00000
    383       6.3401      0.00000
    384       6.3653      0.00000
    385       6.3676      0.00000
    386       6.4142      0.00000
    387       6.4332      0.00000
    388       6.6969      0.00000
    389       6.6972      0.00000
    390       6.7171      0.00000
    391       6.7197      0.00000
    392       6.7638      0.00000
    393       6.7651      0.00000
    394       6.7653      0.00000
    395       6.7663      0.00000
    396       6.8445      0.00000
    397       6.8450      0.00000
    398       6.8920      0.00000
    399       6.8927      0.00000
    400       6.8946      0.00000
    401       6.8957      0.00000
    402       6.8974      0.00000
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    404       6.9200      0.00000
    405       6.9894      0.00000
    406       6.9899      0.00000
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    409       7.0250      0.00000
    410       7.0344      0.00000
    411       7.1860      0.00000
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    416       7.3945      0.00000
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    418       7.4021      0.00000
    419       7.4030      0.00000
    420       7.4296      0.00000
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    422       7.4358      0.00000
    423       7.5044      0.00000
    424       7.5049      0.00000
    425       7.5056      0.00000
    426       7.5064      0.00000
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    428       7.5087      0.00000
    429       7.6057      0.00000
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    432       7.7301      0.00000
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    450       8.1525      0.00000
    451       8.1782      0.00000
    452       8.2842      0.00000
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    454       8.2851      0.00000
    455       8.2875      0.00000
    456       8.3443      0.00000
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    458       8.3595      0.00000
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    478       8.9325      0.00000
    479       8.9401      0.00000
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    481       8.9989      0.00000
    482       9.0264      0.00000
    483       9.0487      0.00000
    484       9.0498      0.00000
    485       9.0536      0.00000
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    487       9.0883      0.00000
    488       9.1241      0.00000
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    490       9.2225      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-68.704  69.199  19.253  -0.008   0.006  -0.006   0.008  -0.006
 69.199 -69.732 -18.932   0.008  -0.006   0.006  -0.008   0.006
 19.253 -18.932   6.186   0.002  -0.001   0.001  -0.002   0.001
 -0.008   0.008   0.002 -66.403   0.002  -0.005  67.081  -0.002
  0.006  -0.006  -0.001   0.002 -66.406  -0.006  -0.002  67.083
 -0.006   0.006   0.001  -0.005  -0.006 -66.411   0.005   0.006
  0.008  -0.008  -0.002  67.081  -0.002   0.005 -68.042   0.002
 -0.006   0.006   0.001  -0.002  67.083   0.006   0.002 -68.045
  0.006  -0.006  -0.001   0.005   0.006  67.088  -0.004  -0.006
  0.002  -0.002   0.000   4.197  -0.000   0.000  -4.225   0.000
 -0.001   0.001  -0.000  -0.000   4.198   0.001   0.000  -4.225
  0.001  -0.001   0.000   0.000   0.001   4.198  -0.000  -0.001
 -0.001   0.002   0.004  -0.003   0.000  -0.002   0.007  -0.001
  0.000  -0.001  -0.001   0.000  -0.001   0.000   0.001   0.002
  0.000  -0.000  -0.001   0.001   0.003   0.002  -0.000  -0.007
 -0.001   0.002   0.005   0.000   0.001  -0.001  -0.001  -0.003
 -0.001   0.001   0.003   0.000  -0.000   0.000   0.002   0.001
  0.003  -0.004  -0.003   0.020  -0.002   0.011  -0.022   0.003
 -0.001   0.002   0.001   0.004   0.005  -0.002  -0.005  -0.005
 -0.001   0.001   0.000  -0.002  -0.019  -0.012   0.002   0.021
  0.004  -0.005  -0.004  -0.002  -0.009   0.008   0.003   0.010
  0.003  -0.004  -0.003   0.003   0.002  -0.008  -0.004  -0.002
 pseudopotential strength for first ion, spin component:           2
-68.704  69.199  19.253  -0.008   0.006  -0.006   0.008  -0.006
 69.199 -69.732 -18.932   0.008  -0.006   0.006  -0.008   0.006
 19.253 -18.932   6.186   0.002  -0.001   0.001  -0.002   0.001
 -0.008   0.008   0.002 -66.403   0.002  -0.005  67.081  -0.002
  0.006  -0.006  -0.001   0.002 -66.406  -0.006  -0.002  67.083
 -0.006   0.006   0.001  -0.005  -0.006 -66.411   0.005   0.006
  0.008  -0.008  -0.002  67.081  -0.002   0.005 -68.042   0.002
 -0.006   0.006   0.001  -0.002  67.083   0.006   0.002 -68.045
  0.006  -0.006  -0.001   0.005   0.006  67.088  -0.004  -0.006
  0.002  -0.002   0.000   4.197  -0.000   0.000  -4.225   0.000
 -0.001   0.001  -0.000  -0.000   4.198   0.001   0.000  -4.225
  0.001  -0.001   0.000   0.000   0.001   4.198  -0.000  -0.001
 -0.001   0.002   0.004  -0.003   0.000  -0.002   0.007  -0.001
  0.000  -0.001  -0.001   0.000  -0.001   0.000   0.001   0.002
  0.000  -0.000  -0.001   0.001   0.003   0.002  -0.000  -0.007
 -0.001   0.002   0.005   0.000   0.001  -0.001  -0.001  -0.003
 -0.001   0.001   0.003   0.000  -0.000   0.000   0.002   0.001
  0.003  -0.004  -0.003   0.020  -0.002   0.011  -0.022   0.003
 -0.001   0.002   0.001   0.004   0.005  -0.002  -0.005  -0.005
 -0.001   0.001   0.000  -0.002  -0.019  -0.012   0.002   0.021
  0.004  -0.005  -0.004  -0.002  -0.009   0.008   0.003   0.010
  0.003  -0.004  -0.003   0.003   0.002  -0.008  -0.004  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.658   1.500   0.966   0.028  -0.003   0.024   0.030  -0.015   0.027   0.012  -0.005   0.011  -0.008  -0.004   0.003  -0.005
  1.500   2.364   0.868   0.031  -0.009   0.026   0.033  -0.022   0.029   0.012  -0.004   0.011  -0.008  -0.004   0.003  -0.005
  0.966   0.868   0.527  -0.004   0.002  -0.004  -0.005   0.004  -0.004  -0.012   0.011  -0.010  -0.008   0.003   0.000  -0.009
  0.028   0.031  -0.004   3.288  -0.009  -0.025   1.251  -0.011  -0.021   0.664   0.001  -0.013  -0.157  -0.073  -0.006   0.020
 -0.003  -0.009   0.002  -0.009   3.302  -0.021  -0.011   1.266  -0.016   0.001   0.663  -0.014   0.021  -0.005   0.153   0.109
  0.024   0.026  -0.004  -0.025  -0.021   3.276  -0.021  -0.016   1.249  -0.013  -0.014   0.653  -0.068   0.021   0.093  -0.107
  0.030   0.033  -0.005   1.251  -0.011  -0.021   1.213  -0.013  -0.016   0.707   0.001  -0.015  -0.159  -0.074  -0.006   0.020
 -0.015  -0.022   0.004  -0.011   1.266  -0.016  -0.013   1.230  -0.011   0.001   0.705  -0.016   0.021  -0.005   0.156   0.111
  0.027   0.029  -0.004  -0.021  -0.016   1.249  -0.016  -0.011   1.221  -0.015  -0.015   0.692  -0.069   0.021   0.094  -0.109
  0.012   0.012  -0.012   0.664   0.001  -0.013   0.707   0.001  -0.015   0.487   0.010  -0.017  -0.090  -0.037  -0.004   0.012
 -0.005  -0.004   0.011   0.001   0.663  -0.014   0.001   0.705  -0.015   0.010   0.475  -0.021   0.014  -0.006   0.087   0.059
  0.011   0.011  -0.010  -0.013  -0.014   0.653  -0.015  -0.016   0.692  -0.017  -0.021   0.456  -0.039   0.014   0.053  -0.060
 -0.008  -0.008  -0.008  -0.157   0.021  -0.068  -0.159   0.021  -0.069  -0.090   0.014  -0.039   0.054   0.010  -0.003   0.007
 -0.004  -0.004   0.003  -0.073  -0.005   0.021  -0.074  -0.005   0.021  -0.037  -0.006   0.014   0.010   0.028   0.001  -0.005
  0.003   0.003   0.000  -0.006   0.153   0.093  -0.006   0.156   0.094  -0.004   0.087   0.053  -0.003   0.001   0.058   0.006
 -0.005  -0.005  -0.009   0.020   0.109  -0.107   0.020   0.111  -0.109   0.012   0.059  -0.060   0.007  -0.005   0.006   0.045
  0.001   0.001  -0.005  -0.075  -0.016   0.105  -0.076  -0.016   0.107  -0.040  -0.009   0.060   0.003   0.007   0.009  -0.015
 -0.000  -0.000  -0.000  -0.009   0.001  -0.004  -0.008   0.001  -0.004  -0.004   0.001  -0.002   0.002   0.001  -0.000   0.000
 -0.000  -0.000  -0.000  -0.004  -0.000   0.001  -0.004  -0.000   0.001  -0.002  -0.000   0.001   0.001   0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.009   0.005  -0.000   0.008   0.005  -0.000   0.004   0.002  -0.000   0.000   0.002   0.000
 -0.000  -0.000  -0.000   0.001   0.006  -0.006   0.001   0.006  -0.006   0.001   0.003  -0.003   0.000  -0.000   0.000   0.002
  0.000   0.000  -0.000  -0.004  -0.001   0.006  -0.004  -0.001   0.006  -0.002  -0.000   0.003   0.000   0.000   0.000  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0045: real time      0.0045
    FORNL :  cpu time      0.2211: real time      0.2216
    STRESS:  cpu time      2.6275: real time      2.6337
    FORCOR:  cpu time      0.4393: real time      0.4404
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   673.02293   673.02293   673.02293
  Ewald    -368.95386  -372.66991  -729.87572     0.73765     1.00227     2.10903
  Hartree 18832.77641 18830.64444 18400.98309     0.49599     0.82100     1.19769
  E(xc)   -4094.68194 -4094.67103 -4094.37053     0.00980     0.00219    -0.00477
  Local  -34341.48556-34335.83852-33551.62584    -1.31244    -1.84377    -3.23136
  n-local  1801.97952  1801.93698  1800.65845     0.00750    -0.01680     0.03852
  augment  3908.80001  3908.85271  3909.39997     0.04605     0.00857    -0.00658
  Kinetic 13588.66743 13588.81300 13592.51236     0.05846    -0.03497    -0.12854
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.12493     0.09059     0.70471     0.04301    -0.06151    -0.02602
  in kB       0.08153     0.05912     0.45993     0.02807    -0.04015    -0.01698
  external pressure =        0.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2454.87
      direct lattice vectors                 reciprocal lattice vectors
    13.779655312 -0.000200846  0.000645388     0.072571367  0.041906414 -0.000005322
    -6.890354686 11.932360967  0.000104520     0.000001222  0.083806417 -0.000002051
     0.000883951  0.000365328 14.930271922    -0.000003137 -0.000002398  0.066978017

  length of vectors
    13.779655328 13.778905108 14.930271953     0.083801855  0.083806417  0.066978017


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.207E+03 -.140E+03 0.158E+03   0.206E+03 0.139E+03 -.157E+03   0.513E+00 0.693E+00 -.441E+00
   0.225E+03 -.109E+03 0.157E+03   -.224E+03 0.109E+03 -.157E+03   -.876E+00 0.705E-01 -.416E+00
   -.181E+02 0.249E+03 0.158E+03   0.177E+02 -.248E+03 -.157E+03   0.377E+00 -.809E+00 -.429E+00
   -.224E+03 0.109E+03 -.157E+03   0.224E+03 -.109E+03 0.157E+03   0.852E+00 -.521E-01 0.420E+00
   0.180E+02 -.249E+03 -.157E+03   -.177E+02 0.248E+03 0.157E+03   -.348E+00 0.770E+00 0.432E+00
   0.207E+03 0.140E+03 -.157E+03   -.206E+03 -.139E+03 0.157E+03   -.483E+00 -.684E+00 0.438E+00
   -.180E+02 0.249E+03 0.157E+03   0.176E+02 -.248E+03 -.157E+03   0.357E+00 -.770E+00 -.430E+00
   -.206E+03 -.140E+03 0.157E+03   0.206E+03 0.139E+03 -.156E+03   0.468E+00 0.682E+00 -.408E+00
   -.206E+03 -.140E+03 0.158E+03   0.206E+03 0.140E+03 -.157E+03   0.486E+00 0.711E+00 -.437E+00
   -.183E+02 0.249E+03 0.158E+03   0.179E+02 -.248E+03 -.157E+03   0.380E+00 -.781E+00 -.436E+00
   -.225E+03 0.109E+03 -.157E+03   0.224E+03 -.109E+03 0.157E+03   0.872E+00 -.605E-01 0.414E+00
   -.224E+03 0.109E+03 -.158E+03   0.223E+03 -.109E+03 0.157E+03   0.852E+00 -.503E-01 0.440E+00
   0.224E+03 -.109E+03 0.157E+03   -.223E+03 0.109E+03 -.157E+03   -.827E+00 0.848E-01 -.419E+00
   0.224E+03 -.109E+03 0.157E+03   -.223E+03 0.109E+03 -.157E+03   -.845E+00 0.685E-01 -.415E+00
   0.179E+02 -.249E+03 -.158E+03   -.175E+02 0.248E+03 0.157E+03   -.354E+00 0.798E+00 0.439E+00
   0.206E+03 0.140E+03 -.158E+03   -.206E+03 -.140E+03 0.157E+03   -.495E+00 -.710E+00 0.439E+00
   0.180E+02 -.249E+03 -.157E+03   -.176E+02 0.248E+03 0.157E+03   -.367E+00 0.768E+00 0.424E+00
   0.206E+03 0.140E+03 -.158E+03   -.206E+03 -.140E+03 0.157E+03   -.462E+00 -.716E+00 0.431E+00
   -.153E+02 -.117E+03 -.820E+02   0.152E+02 0.117E+03 0.817E+02   0.153E+00 0.269E+00 0.310E+00
   -.154E+02 -.117E+03 -.821E+02   0.152E+02 0.117E+03 0.818E+02   0.139E+00 0.282E+00 0.290E+00
   0.109E+03 0.450E+02 -.821E+02   -.109E+03 -.450E+02 0.818E+02   -.324E+00 0.832E-02 0.313E+00
   0.109E+03 0.452E+02 -.820E+02   -.109E+03 -.452E+02 0.818E+02   -.321E+00 -.487E-01 0.291E+00
   0.109E+03 0.451E+02 -.820E+02   -.108E+03 -.451E+02 0.817E+02   -.291E+00 0.599E-02 0.289E+00
   -.156E+02 -.117E+03 -.822E+02   0.155E+02 0.117E+03 0.819E+02   0.157E+00 0.279E+00 0.299E+00
   0.934E+02 -.716E+02 0.820E+02   -.932E+02 0.714E+02 -.817E+02   -.158E+00 0.297E+00 -.300E+00
   0.935E+02 -.715E+02 0.821E+02   -.933E+02 0.712E+02 -.818E+02   -.156E+00 0.235E+00 -.303E+00
   -.934E+02 0.715E+02 -.821E+02   0.933E+02 -.712E+02 0.818E+02   0.162E+00 -.224E+00 0.295E+00
   -.933E+02 0.715E+02 -.820E+02   0.932E+02 -.713E+02 0.818E+02   0.145E+00 -.244E+00 0.277E+00
   -.934E+02 0.715E+02 -.819E+02   0.933E+02 -.712E+02 0.816E+02   0.167E+00 -.243E+00 0.287E+00
   0.153E+02 0.117E+03 0.819E+02   -.152E+02 -.116E+03 -.816E+02   -.134E+00 -.265E+00 -.306E+00
   -.109E+03 -.449E+02 0.821E+02   0.108E+03 0.449E+02 -.818E+02   0.295E+00 -.128E-01 -.282E+00
   0.154E+02 0.117E+03 0.819E+02   -.153E+02 -.117E+03 -.817E+02   -.150E+00 -.284E+00 -.301E+00
   0.155E+02 0.117E+03 0.820E+02   -.154E+02 -.116E+03 -.817E+02   -.147E+00 -.257E+00 -.267E+00
   -.109E+03 -.451E+02 0.821E+02   0.109E+03 0.451E+02 -.818E+02   0.316E+00 0.228E-01 -.310E+00
   0.936E+02 -.715E+02 0.822E+02   -.935E+02 0.713E+02 -.819E+02   -.200E+00 0.232E+00 -.276E+00
   -.109E+03 -.450E+02 0.819E+02   0.109E+03 0.450E+02 -.817E+02   0.331E+00 -.221E-01 -.280E+00
   -.149E+03 0.109E+02 -.216E+03   0.153E+03 -.372E+02 0.228E+03   -.424E+01 0.264E+02 -.121E+02
   -.149E+03 0.110E+02 -.216E+03   0.153E+03 -.373E+02 0.228E+03   -.425E+01 0.264E+02 -.121E+02
   0.652E+02 -.135E+03 -.216E+03   -.446E+02 0.151E+03 0.228E+03   -.207E+02 -.169E+02 -.120E+02
   -.836E+02 -.123E+03 0.216E+03   0.108E+03 0.114E+03 -.228E+03   -.249E+02 0.955E+01 0.121E+02
   0.149E+03 -.104E+02 0.216E+03   -.153E+03 0.367E+02 -.228E+03   0.416E+01 -.264E+02 0.121E+02
   0.649E+02 -.134E+03 -.216E+03   -.442E+02 0.151E+03 0.228E+03   -.207E+02 -.168E+02 -.120E+02
   -.841E+02 -.124E+03 0.217E+03   0.109E+03 0.114E+03 -.229E+03   -.250E+02 0.951E+01 0.121E+02
   0.653E+02 -.134E+03 -.216E+03   -.447E+02 0.151E+03 0.228E+03   -.207E+02 -.169E+02 -.121E+02
   0.149E+03 -.106E+02 0.217E+03   -.154E+03 0.369E+02 -.229E+03   0.422E+01 -.264E+02 0.121E+02
   0.149E+03 -.112E+02 0.217E+03   -.153E+03 0.375E+02 -.229E+03   0.427E+01 -.264E+02 0.121E+02
   -.149E+03 0.108E+02 -.217E+03   0.153E+03 -.371E+02 0.229E+03   -.420E+01 0.264E+02 -.121E+02
   -.838E+02 -.124E+03 0.216E+03   0.109E+03 0.114E+03 -.228E+03   -.250E+02 0.953E+01 0.121E+02
   0.837E+02 0.124E+03 -.216E+03   -.109E+03 -.114E+03 0.228E+03   0.250E+02 -.955E+01 -.121E+02
   -.657E+02 0.134E+03 0.216E+03   0.450E+02 -.151E+03 -.228E+03   0.208E+02 0.168E+02 0.121E+02
   0.837E+02 0.124E+03 -.216E+03   -.109E+03 -.114E+03 0.228E+03   0.250E+02 -.954E+01 -.121E+02
   -.652E+02 0.134E+03 0.216E+03   0.445E+02 -.151E+03 -.228E+03   0.207E+02 0.169E+02 0.120E+02
   0.836E+02 0.123E+03 -.216E+03   -.108E+03 -.114E+03 0.228E+03   0.249E+02 -.955E+01 -.121E+02
   -.651E+02 0.134E+03 0.216E+03   0.444E+02 -.151E+03 -.228E+03   0.207E+02 0.168E+02 0.120E+02
   -.209E+03 -.251E+03 0.202E+02   0.206E+03 0.278E+03 -.721E+01   0.374E+01 -.265E+02 -.130E+02
   -.209E+03 -.251E+03 0.202E+02   0.206E+03 0.278E+03 -.716E+01   0.379E+01 -.265E+02 -.130E+02
   0.322E+03 -.559E+02 0.200E+02   -.343E+03 0.394E+02 -.699E+01   0.210E+02 0.165E+02 -.130E+02
   -.113E+03 0.307E+03 0.201E+02   0.138E+03 -.317E+03 -.705E+01   -.248E+02 0.101E+02 -.130E+02
   -.210E+03 -.251E+03 0.204E+02   0.206E+03 0.278E+03 -.738E+01   0.375E+01 -.266E+02 -.130E+02
   0.322E+03 -.556E+02 0.203E+02   -.343E+03 0.391E+02 -.738E+01   0.211E+02 0.165E+02 -.130E+02
   -.113E+03 0.307E+03 0.199E+02   0.137E+03 -.317E+03 -.688E+01   -.248E+02 0.100E+02 -.131E+02
   0.322E+03 -.557E+02 0.204E+02   -.343E+03 0.392E+02 -.744E+01   0.211E+02 0.165E+02 -.130E+02
   -.114E+03 0.307E+03 0.208E+02   0.138E+03 -.317E+03 -.787E+01   -.249E+02 0.100E+02 -.129E+02
   0.113E+03 -.307E+03 -.205E+02   -.138E+03 0.317E+03 0.757E+01   0.249E+02 -.101E+02 0.130E+02
   -.322E+03 0.553E+02 -.207E+02   0.343E+03 -.388E+02 0.772E+01   -.211E+02 -.166E+02 0.130E+02
   0.113E+03 -.307E+03 -.201E+02   -.138E+03 0.317E+03 0.707E+01   0.248E+02 -.100E+02 0.130E+02
   0.113E+03 -.307E+03 -.204E+02   -.138E+03 0.316E+03 0.745E+01   0.249E+02 -.997E+01 0.130E+02
   -.322E+03 0.561E+02 -.201E+02   0.343E+03 -.397E+02 0.712E+01   -.211E+02 -.165E+02 0.130E+02
   -.322E+03 0.557E+02 -.204E+02   0.343E+03 -.392E+02 0.740E+01   -.211E+02 -.166E+02 0.130E+02
   0.210E+03 0.251E+03 -.202E+02   -.206E+03 -.278E+03 0.718E+01   -.370E+01 0.265E+02 0.130E+02
   0.209E+03 0.252E+03 -.206E+02   -.205E+03 -.278E+03 0.763E+01   -.378E+01 0.265E+02 0.129E+02
   0.210E+03 0.251E+03 -.195E+02   -.206E+03 -.277E+03 0.639E+01   -.367E+01 0.265E+02 0.131E+02
   0.606E+02 -.180E+03 -.290E+03   -.395E+02 0.188E+03 0.309E+03   -.212E+02 -.735E+01 -.192E+02
   0.604E+02 -.181E+03 -.290E+03   -.393E+02 0.188E+03 0.309E+03   -.212E+02 -.739E+01 -.191E+02
   0.127E+03 0.143E+03 -.289E+03   -.144E+03 -.128E+03 0.308E+03   0.170E+02 -.146E+02 -.191E+02
   -.602E+02 0.180E+03 0.290E+03   0.391E+02 -.187E+03 -.309E+03   0.212E+02 0.734E+01 0.192E+02
   -.126E+03 -.143E+03 0.289E+03   0.142E+03 0.128E+03 -.308E+03   -.170E+02 0.147E+02 0.191E+02
   0.126E+03 0.142E+03 -.290E+03   -.143E+03 -.127E+03 0.309E+03   0.169E+02 -.147E+02 -.192E+02
   -.601E+02 0.181E+03 0.289E+03   0.389E+02 -.189E+03 -.308E+03   0.212E+02 0.747E+01 0.191E+02
   0.126E+03 0.142E+03 -.290E+03   -.143E+03 -.128E+03 0.309E+03   0.170E+02 -.147E+02 -.192E+02
   -.126E+03 -.143E+03 0.289E+03   0.143E+03 0.129E+03 -.308E+03   -.170E+02 0.146E+02 0.191E+02
   -.126E+03 -.142E+03 0.289E+03   0.143E+03 0.128E+03 -.309E+03   -.170E+02 0.146E+02 0.191E+02
   0.606E+02 -.180E+03 -.289E+03   -.394E+02 0.187E+03 0.308E+03   -.212E+02 -.731E+01 -.191E+02
   -.600E+02 0.181E+03 0.289E+03   0.389E+02 -.188E+03 -.308E+03   0.212E+02 0.738E+01 0.192E+02
   0.186E+03 -.374E+02 0.290E+03   -.182E+03 0.593E+02 -.309E+03   -.424E+01 -.220E+02 0.192E+02
   -.187E+03 0.382E+02 -.289E+03   0.183E+03 -.602E+02 0.309E+03   0.416E+01 0.221E+02 -.191E+02
   0.186E+03 -.381E+02 0.290E+03   -.182E+03 0.600E+02 -.309E+03   -.423E+01 -.220E+02 0.192E+02
   0.187E+03 -.385E+02 0.290E+03   -.183E+03 0.605E+02 -.309E+03   -.416E+01 -.221E+02 0.191E+02
   -.186E+03 0.382E+02 -.290E+03   0.182E+03 -.602E+02 0.309E+03   0.417E+01 0.220E+02 -.192E+02
   -.186E+03 0.380E+02 -.290E+03   0.182E+03 -.599E+02 0.309E+03   0.422E+01 0.220E+02 -.192E+02
   0.159E+03 -.303E+03 -.694E+02   -.169E+03 0.322E+03 0.492E+02   0.103E+02 -.182E+02 0.202E+02
   0.159E+03 -.304E+03 -.699E+02   -.170E+03 0.322E+03 0.497E+02   0.104E+02 -.182E+02 0.202E+02
   0.183E+03 0.290E+03 -.692E+02   -.194E+03 -.308E+03 0.490E+02   0.106E+02 0.181E+02 0.202E+02
   -.343E+03 0.137E+02 -.697E+02   0.363E+03 -.138E+02 0.495E+02   -.210E+02 0.129E+00 0.202E+02
   0.184E+03 0.290E+03 -.696E+02   -.194E+03 -.308E+03 0.494E+02   0.107E+02 0.180E+02 0.202E+02
   0.183E+03 0.289E+03 -.697E+02   -.194E+03 -.307E+03 0.495E+02   0.106E+02 0.180E+02 0.202E+02
   -.342E+03 0.139E+02 -.698E+02   0.363E+03 -.141E+02 0.496E+02   -.208E+02 0.198E+00 0.202E+02
   -.342E+03 0.138E+02 -.697E+02   0.363E+03 -.140E+02 0.495E+02   -.209E+02 0.181E+00 0.202E+02
   0.159E+03 -.303E+03 -.695E+02   -.170E+03 0.321E+03 0.493E+02   0.103E+02 -.182E+02 0.202E+02
   0.342E+03 -.139E+02 0.695E+02   -.363E+03 0.142E+02 -.493E+02   0.209E+02 -.231E+00 -.202E+02
   -.159E+03 0.304E+03 0.695E+02   0.170E+03 -.322E+03 -.494E+02   -.103E+02 0.183E+02 -.202E+02
   0.342E+03 -.140E+02 0.697E+02   -.363E+03 0.142E+02 -.495E+02   0.208E+02 -.192E+00 -.202E+02
   0.342E+03 -.136E+02 0.697E+02   -.363E+03 0.137E+02 -.496E+02   0.209E+02 -.123E+00 -.202E+02
   -.159E+03 0.303E+03 0.699E+02   0.170E+03 -.321E+03 -.497E+02   -.104E+02 0.181E+02 -.202E+02
   -.159E+03 0.304E+03 0.694E+02   0.170E+03 -.322E+03 -.492E+02   -.104E+02 0.182E+02 -.202E+02
   -.183E+03 -.290E+03 0.698E+02   0.194E+03 0.308E+03 -.496E+02   -.106E+02 -.181E+02 -.202E+02
   -.183E+03 -.289E+03 0.697E+02   0.194E+03 0.307E+03 -.495E+02   -.106E+02 -.180E+02 -.202E+02
   -.183E+03 -.290E+03 0.696E+02   0.194E+03 0.308E+03 -.494E+02   -.106E+02 -.180E+02 -.202E+02
 -----------------------------------------------------------------------------------------------
   0.210E+00 -.161E+00 -.408E-01   0.369E-12 -.909E-12 -.178E-12   -.163E+00 0.170E+00 0.380E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -3.75161     11.89991     13.39568        -0.004221     -0.007815      0.002829
     -1.54002      2.73349     13.39630         0.024118      0.010459      0.010654
      5.29277      9.23177     13.39720         0.001297      0.000392     -0.002687
      8.43003      9.19863      1.53530        -0.002214      0.013676     -0.008604
      1.59713      2.70171      1.53593         0.022184     -0.026865     -0.020765
     10.64181      0.03246      1.53501         0.008607      0.019236     -0.003533
     -1.59709      5.25370      8.41895        -0.014164      0.002882      0.014170
      3.13829      7.92226      8.41972        -0.002981     -0.020630      0.029532
     10.02759      3.94430      3.44255         0.000264      0.002198      0.013365
      5.29260      1.27633      3.44214        -0.009509      0.006718      0.002565
      1.54083      5.22168     11.48804        -0.006684     -0.005106     -0.006534
      8.43032      1.24355      6.51043        -0.000311      0.003953      0.002873
     -1.54133     10.68854      8.41947         0.025772      0.018546     -0.007854
      5.34889      6.71108      3.44331         0.023604     -0.000273      0.024482
      1.59721     10.65596     11.48792         0.028600      0.002376     -0.011718
     -3.13744      7.98838     11.48758         0.001727     -0.003626      0.001961
      8.48760      6.67917      6.51164         0.005951     -0.024873     -0.012661
      3.75155      4.01046      6.51146         0.017581      0.002533      0.003965
     -1.53294      2.73538      1.60832        -0.008371     -0.010815      0.029619
     -1.53293     10.69078     11.56104        -0.020708      0.005241      0.009038
     -1.60137      5.25911     11.56089        -0.017742      0.016267      0.016574
      5.28705      1.28171      6.58400        -0.025349     -0.046928      0.003867
      5.28744      9.23674      1.60945         0.012487      0.025742      0.004720
      5.35610      6.71333      6.58634         0.001109     -0.002136     -0.013460
     -3.13593      7.99436      8.34557        -0.008233      0.046962     -0.007448
      3.75405      4.01762      3.36941         0.014193     -0.020319     -0.021163
      3.13592      7.91531     11.56214         0.011234      0.032820      0.001059
     10.02586      3.93760      6.58535        -0.012402      0.008198     -0.017453
     -3.75476     11.89274      1.60791         0.014708      0.002915      0.015252
      1.53372      5.21924      8.34637         0.018477     -0.008791     -0.027336
      1.60234     10.65051      8.34538        -0.018571      0.007592      0.020598
      8.42370      1.24233      3.36919        -0.011039     -0.016355     -0.036218
      8.42387      9.19762     13.32271         0.006322      0.000484      0.017245
      8.49215      6.67321      3.36987         0.010182      0.016683     -0.018377
     10.64549      0.03970     13.32226        -0.038328     -0.029530      0.018143
      1.60263      2.69606     13.32301         0.021853     -0.022048      0.016380
     11.81439      1.28494      1.84440        -0.004242     -0.008362     -0.012916
     -1.96475      9.24050     11.79614        -0.002992     -0.015975     -0.009487
     -0.12983      5.61124     11.79507         0.018763      0.007689     -0.005809
     -2.09732      6.89463      8.11090         0.023681     -0.023532      0.006245
      1.96740      6.66918      8.11126        -0.010644     -0.007577      0.012623
      6.75897      1.63087      6.81783         0.040606      0.011473     -0.005132
      4.79530     10.87321     13.08747         0.012645     -0.008039      0.004453
      6.75977      9.58779      1.84451        -0.016333     -0.001379     -0.010854
     -4.92378     10.64816     13.08589        -0.013376     -0.011210      0.008872
      8.85521      2.69209      3.13377         0.012167      0.036071      0.009826
      4.92302      5.26335      6.82160        -0.000068     -0.004897     -0.005515
      4.79366      2.91783      3.13410         0.001572     -0.001763      0.010649
      2.09568      9.01505     11.79651         0.004183     -0.022159     -0.010153
      0.12935     10.30093      8.11073         0.037466     -0.005254      0.009744
      8.98636      5.03768      6.82016         0.001433     -0.000981     -0.009127
      0.13095      2.34426     13.08833        -0.014497     -0.006173      0.006262
      2.09678      1.06034      1.84400        -0.012681      0.009122     -0.010210
      7.02017      6.32267      3.13580        -0.020720     -0.006010      0.007369
     11.44314      3.68505      2.48328         0.007789      0.003658      0.022953
     -2.33667     11.64024     12.43568         0.016657      0.000843      0.021857
     -2.02115      4.08905     12.43623        -0.011169     -0.001987      0.033472
     11.25023      4.15736      7.45932         0.015084      0.002771      0.042529
      4.55340      7.66404      7.46072         0.032267     -0.006924      0.011885
      4.86542      0.11087      7.45849        -0.000296      0.014886      0.023383
      4.35960      8.13632     12.43759        -0.006667     -0.006944      0.024058
      4.86662      8.06613      2.48342        -0.011419      0.000172      0.026905
      4.36113      0.18070      2.48066         0.003817     -0.000349      0.031785
     -4.36065      7.77484      7.47164         0.001803      0.007269     -0.028252
      2.02274      3.86723     12.44947         0.008296      0.003312     -0.037482
      2.52976      3.79741      2.49515        -0.004288      0.009498     -0.025505
      2.53035     11.75071     12.44862         0.006817      0.008762     -0.025215
      8.91307      7.84365      2.49467         0.003609     -0.023294     -0.014234
      2.02365     11.82120      7.47106         0.005366     -0.015776     -0.027309
      2.33609      4.26862      7.47118        -0.014769      0.006427     -0.016753
     -4.55198      8.24745     12.44896         0.000222     -0.007817     -0.038453
      9.22577      0.29284      2.49351         0.006771     -0.012220     -0.031123
     -0.06477      2.87406      1.98234        -0.008726     -0.005293     -0.011229
     -0.06475     10.82983     11.93383        -0.001944     -0.005234     -0.006110
     -2.45667      6.46126     11.93332         0.010700      0.003053     -0.013950
      0.06548      5.08157      7.97260        -0.008234      0.011911      0.014858
      2.45653      9.44735      7.97350        -0.030908      0.029995      0.004852
      4.43396      2.48399      6.95756        -0.012718      0.038478     -0.007566
      6.95547      9.05725     12.95020        -0.006205      0.013631      0.012057
      4.43299     10.43905      1.98298         0.009761     -0.002344     -0.011813
      2.45835      1.49407     12.94955        -0.028030      0.024132      0.012811
      9.34646      5.47094      2.99673        -0.007392     -0.010119      0.010074
      6.82524      6.85101      6.95768        -0.022174     -0.005660     -0.005694
      6.95544      1.10344      2.99624        -0.020215      0.009333      0.016901
     -2.52102      9.33548      7.97203        -0.008479     -0.037420      0.012532
      2.52260      6.57423     11.93470        -0.017710     -0.007836     -0.007788
      4.36850      5.35789      2.99605         0.014259      0.016480      0.004163
     11.25812      1.38076     12.95004         0.020694      0.024692     -0.001786
     -4.36825     10.55198      1.98215        -0.018007     -0.006098     -0.011277
      9.41107      2.59695      6.95818        -0.015724     -0.004937     -0.009019
     -1.75453      3.11827      0.14557        -0.002706      0.013476     -0.015540
     -1.75569     11.07374     10.09802        -0.000426      0.013788      0.020264
     -1.82258      4.87407     10.09862        -0.011324     -0.007215     -0.026313
      3.57980      7.91615     10.09921         0.002130     -0.006523      0.008742
      5.06461      0.89775      5.12117        -0.007555     -0.004396     -0.000018
      5.06637      8.85425      0.14618        -0.010842     -0.011846      0.007654
     -3.31331     11.89226      0.14456         0.010494     -0.003701      0.006654
     10.46870      3.93744      5.12203         0.003389     -0.003923      0.009227
      5.13353      7.09621      5.12300         0.000561      0.006365      0.005251
     -3.57869      7.99561      9.80853        -0.009499      0.001084      0.000888
      1.75565      4.83497      9.80904        -0.000974     -0.006354     -0.000957
      3.31218      4.01784      4.83225        -0.019728      0.003475      0.009036
     10.20322      0.03865     14.78582        -0.007531      0.005821     -0.014978
      8.64632      8.81524     14.78641        -0.004607     -0.003987     -0.027373
      8.64634      0.85859      4.83141         0.004132     -0.013781      0.020821
      1.82375     11.03514      9.80886         0.004245     -0.004146     -0.033093
      1.82390      3.07959     14.78637         0.005072      0.002978     -0.011565
      8.71408      7.05746      4.83244         0.009927      0.009025      0.004869
 -----------------------------------------------------------------------------------
    total drift:                                0.047030      0.008906     -0.002781


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -996.20906250 eV

  energy  without entropy=     -996.20906250  energy(sigma->0) =     -996.20906250
 
 d Force = 0.1735491E-02[ 0.598E-03, 0.287E-02]  d Energy = 0.1835317E-02-0.998E-04
 d Force =-0.7722684E+01[-0.771E+01,-0.773E+01]  d Ewald  =-0.7851067E+01 0.128E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.4914: real time      1.4950


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.12493      0.04282     -0.02602
      0.04301      0.09059     -0.06152
     -0.02602     -0.06151      0.70471
  FORCES: max atom, RMS     0.053477    0.026934
  FORCE total and by dimension    0.279909    0.046962
  Stress total and by dimension    0.730094    0.704712
 Conjugate gradient step on ions:
 trial-energy change:   -0.001835  1 .order   -0.001871   -0.003007   -0.000736
  (g-gl).g = 0.501E-02      g.g   = 0.532E-02  gl.gl    = 0.563E-02
 g(Force)  = 0.513E-02   g(Stress)= 0.194E-03 ortho     =-0.470E-03
 gamma     =   0.88900
 trial     =   0.61287
 opt step  =   0.84139  (harmonic =   0.81147) maximal distance =0.00226118
 next E    =  -996.209198   (d E  =  -0.00197)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0182: real time      0.0185
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      41315.62 KBytes
  max/ min on nodes  :       1540.38        911.55

    ORTHCH:  cpu time      0.1520: real time      0.1524
    POTLOK:  cpu time      1.4741: real time      1.4775
    EDDIAG:  cpu time      0.4879: real time      0.4890
    CHARGE:  cpu time      0.1356: real time      0.1360
     LOOP+:  cpu time    188.9017: real time    189.3825


--------------------------------------- Ionic step        7  -------------------------------------------




--------------------------------------- Iteration      7(   1)  ---------------------------------------


    POTLOK:  cpu time      0.4607: real time      0.4618
    SETDIJ:  cpu time      1.0084: real time      1.0108
    TRIAL :  cpu time      1.7775: real time      1.7820
    CORREC:  cpu time      2.2985: real time      2.3042
    CHARGE:  cpu time      0.1362: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      5.6884: real time      5.7024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2372971E-01  (-0.1756200E-01)
 number of electron     719.9999646 magnetization       0.0000000
 augmentation part      132.7809119 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56064.69295544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.27143759
  PAW double counting   =     74471.54779605   -79787.95912185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.73409149
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.18533281 eV

  energy without entropy =     -996.18533281  energy(sigma->0) =     -996.18533281


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4707: real time      0.4718
    SETDIJ:  cpu time      1.0006: real time      1.0030
    TRIAL :  cpu time      1.7959: real time      1.8005
    CORREC:  cpu time      2.3232: real time      2.3290
    CHARGE:  cpu time      0.1435: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      5.7352: real time      5.7494

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1762695E-01  (-0.2929432E-02)
 number of electron     719.9999646 magnetization       0.0000000
 augmentation part      132.8444524 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56067.95500446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.40220553
  PAW double counting   =     74469.64801446   -79784.61701228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.06276533
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20295975 eV

  energy without entropy =     -996.20295975  energy(sigma->0) =     -996.20295975


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4943: real time      0.4955
    SETDIJ:  cpu time      1.0063: real time      1.0087
    TRIAL :  cpu time      1.8339: real time      1.8385
    CORREC:  cpu time      2.3579: real time      2.3637
    CHARGE:  cpu time      0.1427: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      5.8361: real time      5.8507

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3176010E-02  (-0.1562024E-02)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7970780 magnetization      -0.0000068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56067.32989399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.34886258
  PAW double counting   =     74470.52032906   -79788.49898961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17003.62804615
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20613576 eV

  energy without entropy =     -996.20613576  energy(sigma->0) =     -996.20613576


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4751: real time      0.4762
    SETDIJ:  cpu time      0.9996: real time      1.0020
    TRIAL :  cpu time      1.8017: real time      1.8062
    CORREC:  cpu time      2.3196: real time      2.3253
    CHARGE:  cpu time      0.1358: real time      0.1362
    --------------------------------------------
      LOOP:  cpu time      5.7331: real time      5.7474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1287214E-02  (-0.8455932E-03)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7876425 magnetization      -0.0000134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56067.16502346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.32982967
  PAW double counting   =     74473.36582072   -79789.34559803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.77405422
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20742298 eV

  energy without entropy =     -996.20742298  energy(sigma->0) =     -996.20742298


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4671: real time      0.4683
    SETDIJ:  cpu time      1.0041: real time      1.0065
    TRIAL :  cpu time      1.8566: real time      1.8612
    CORREC:  cpu time      2.3298: real time      2.3356
    CHARGE:  cpu time      0.1688: real time      0.1692
    --------------------------------------------
      LOOP:  cpu time      5.8277: real time      5.8422

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8550891E-03  (-0.6301473E-03)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.8196165 magnetization       0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56067.03144873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.32384851
  PAW double counting   =     74473.95665980   -79789.58855341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.25038657
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20827807 eV

  energy without entropy =     -996.20827807  energy(sigma->0) =     -996.20827807


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4784: real time      0.4795
    SETDIJ:  cpu time      1.0090: real time      1.0114
    TRIAL :  cpu time      1.7712: real time      1.7757
    CORREC:  cpu time      2.6854: real time      2.6920
    CHARGE:  cpu time      0.1415: real time      0.1418
    --------------------------------------------
      LOOP:  cpu time      6.0865: real time      6.1015

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6543196E-03  (-0.2244819E-03)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.8015741 magnetization       0.0000125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.75313127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.31626419
  PAW double counting   =     74472.99041719   -79790.04229858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.10178625
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20893239 eV

  energy without entropy =     -996.20893239  energy(sigma->0) =     -996.20893239


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4661: real time      0.4672
    SETDIJ:  cpu time      1.0048: real time      1.0072
    TRIAL :  cpu time      1.7805: real time      1.7850
    CORREC:  cpu time      2.3091: real time      2.3148
    CHARGE:  cpu time      0.1366: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      5.6985: real time      5.7126

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7088471E-04  (-0.4368636E-04)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7971065 magnetization       0.0000093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.88108991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.32395632
  PAW double counting   =     74473.32756946   -79789.53714134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.82390014
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20900327 eV

  energy without entropy =     -996.20900327  energy(sigma->0) =     -996.20900327


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4760: real time      0.4772
    SETDIJ:  cpu time      1.0997: real time      1.1023
    TRIAL :  cpu time      1.9401: real time      1.9450
    CORREC:  cpu time      9.2724: real time      9.2954
    CHARGE:  cpu time      0.1360: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time     12.9256: real time     12.9574

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1717533E-05  (-0.5021935E-03)
 number of electron     719.9999646 magnetization       0.0000000
 augmentation part      132.8435735 magnetization      -0.0001113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.95177403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.32816011
  PAW double counting   =     74473.42209688   -79789.42159451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.96749235
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20900155 eV

  energy without entropy =     -996.20900155  energy(sigma->0) =     -996.20900155


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4718: real time      0.4729
    SETDIJ:  cpu time      1.0072: real time      1.0096
    TRIAL :  cpu time      1.8956: real time      1.9003
    CORREC:  cpu time      2.3561: real time      2.3619
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      5.8686: real time      5.8830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8901670E-03  (-0.9867253E-03)
 number of electron     719.9999646 magnetization       0.0000000
 augmentation part      132.8043193 magnetization      -0.0000270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56067.26969201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.34783794
  PAW double counting   =     74472.93259545   -79791.04090447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17003.55955064
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20811139 eV

  energy without entropy =     -996.20811139  energy(sigma->0) =     -996.20811139


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4797: real time      0.4809
    SETDIJ:  cpu time      1.0003: real time      1.0026
    TRIAL :  cpu time      1.7811: real time      1.7855
    CORREC:  cpu time      2.3033: real time      2.3091
    CHARGE:  cpu time      0.1357: real time      0.1360
    --------------------------------------------
      LOOP:  cpu time      5.7010: real time      5.7153

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6893934E-03  (-0.1605253E-03)
 number of electron     719.9999646 magnetization       0.0000000
 augmentation part      132.7932337 magnetization       0.0000255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56067.22304260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.34588937
  PAW double counting   =     74473.64905791   -79789.91311608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.44919172
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20880078 eV

  energy without entropy =     -996.20880078  energy(sigma->0) =     -996.20880078


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4730: real time      0.4741
    SETDIJ:  cpu time      0.9960: real time      0.9983
    TRIAL :  cpu time      1.8197: real time      1.8242
    CORREC:  cpu time      2.3438: real time      2.3496
    CHARGE:  cpu time      0.1501: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      5.7835: real time      5.7981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1365978E-03  (-0.2582570E-03)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.8138483 magnetization      -0.0000265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56067.15819179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.34230485
  PAW double counting   =     74473.96223612   -79789.74906838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.98782052
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20893738 eV

  energy without entropy =     -996.20893738  energy(sigma->0) =     -996.20893738


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4707: real time      0.4718
    SETDIJ:  cpu time      1.0294: real time      1.0318
    TRIAL :  cpu time      1.8265: real time      1.8311
    CORREC:  cpu time      2.3652: real time      2.3710
    CHARGE:  cpu time      0.1406: real time      0.1409
    --------------------------------------------
      LOOP:  cpu time      5.8331: real time      5.8497

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2554014E-04  (-0.3403763E-03)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.8009084 magnetization       0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.71734492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.31788794
  PAW double counting   =     74474.06797126   -79790.94790142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.31112704
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20891184 eV

  energy without entropy =     -996.20891184  energy(sigma->0) =     -996.20891184


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5094: real time      0.5106
    SETDIJ:  cpu time      0.9990: real time      1.0014
    TRIAL :  cpu time      1.7917: real time      1.7962
    CORREC:  cpu time      2.3136: real time      2.3194
    CHARGE:  cpu time      0.1358: real time      0.1361
    --------------------------------------------
      LOOP:  cpu time      5.7503: real time      5.7651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2048414E-03  (-0.7318896E-04)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7964211 magnetization       0.0000099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.76138567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.32018624
  PAW double counting   =     74474.20316817   -79790.42229670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.93039105
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20911668 eV

  energy without entropy =     -996.20911668  energy(sigma->0) =     -996.20911668


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4790: real time      0.4801
    SETDIJ:  cpu time      1.0001: real time      1.0025
    TRIAL :  cpu time      1.8030: real time      1.8075
    CORREC:  cpu time      2.3269: real time      2.3387
    CHARGE:  cpu time      0.1357: real time      0.1361
    --------------------------------------------
      LOOP:  cpu time      5.7455: real time      5.7662

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1329802E-04  (-0.3406222E-04)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7975696 magnetization       0.0000056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.83815541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.32452985
  PAW double counting   =     74474.21878856   -79790.19955989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.09633542
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20912998 eV

  energy without entropy =     -996.20912998  energy(sigma->0) =     -996.20912998


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4774: real time      0.4788
    SETDIJ:  cpu time      0.9982: real time      1.0008
    TRIAL :  cpu time      1.8314: real time      1.8368
    CORREC:  cpu time      2.5367: real time      2.5436
    CHARGE:  cpu time      0.1454: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      5.9900: real time      6.0068

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1967652E-04  (-0.1696992E-04)
 number of electron     719.9999646 magnetization       0.0000000
 augmentation part      132.8011024 magnetization      -0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.92659688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.32954302
  PAW double counting   =     74474.15579759   -79790.18009799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.96939773
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20914965 eV

  energy without entropy =     -996.20914965  energy(sigma->0) =     -996.20914965


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4861: real time      0.4875
    SETDIJ:  cpu time      1.0068: real time      1.0095
    TRIAL :  cpu time      1.7673: real time      1.7746
    CORREC:  cpu time      2.2912: real time      2.2975
    CHARGE:  cpu time      0.1398: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      5.6920: real time      5.7105

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1931553E-04  (-0.2646060E-05)
 number of electron     719.9999646 magnetization       0.0000000
 augmentation part      132.8004343 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56067.00938770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.33412715
  PAW double counting   =     74474.06732786   -79790.25222294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.73061567
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20916897 eV

  energy without entropy =     -996.20916897  energy(sigma->0) =     -996.20916897


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4783: real time      0.4798
    SETDIJ:  cpu time      1.0179: real time      1.0206
    TRIAL :  cpu time      1.8765: real time      1.8815
    CORREC:  cpu time      2.3983: real time      2.4052
    CHARGE:  cpu time      0.1535: real time      0.1539
    --------------------------------------------
      LOOP:  cpu time      5.9253: real time      5.9422

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3262117E-05  (-0.6006379E-06)
 number of electron     719.9999646 magnetization       0.0000000
 augmentation part      132.8001357 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56067.00230797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.33371188
  PAW double counting   =     74474.08321712   -79790.23509160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.77029748
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20916571 eV

  energy without entropy =     -996.20916571  energy(sigma->0) =     -996.20916571


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4712: real time      0.4723
    SETDIJ:  cpu time      0.9960: real time      0.9986
    TRIAL :  cpu time      1.7768: real time      1.7819
    CORREC:  cpu time      2.3087: real time      2.3153
    CHARGE:  cpu time      0.1349: real time      0.1353
    --------------------------------------------
      LOOP:  cpu time      5.6888: real time      5.7047

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1966866E-05  (-0.3319322E-06)
 number of electron     719.9999646 magnetization       0.0000000
 augmentation part      132.7999471 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.99894997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.33351197
  PAW double counting   =     74474.09137424   -79790.22874754
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.78795476
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20916374 eV

  energy without entropy =     -996.20916374  energy(sigma->0) =     -996.20916374


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4691: real time      0.4702
    SETDIJ:  cpu time      1.0011: real time      1.0038
    TRIAL :  cpu time      1.7967: real time      1.8018
    CORREC:  cpu time      2.3370: real time      2.3433
    CHARGE:  cpu time      0.1418: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time      5.7468: real time      5.7625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1220658E-05  (-0.2282223E-06)
 number of electron     719.9999646 magnetization       0.0000000
 augmentation part      132.7998147 magnetization       0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.99669481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.33337684
  PAW double counting   =     74474.09710884   -79790.22544929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.79910644
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20916252 eV

  energy without entropy =     -996.20916252  energy(sigma->0) =     -996.20916252


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4659: real time      0.4673
    SETDIJ:  cpu time      1.0019: real time      1.0045
    TRIAL :  cpu time      1.7537: real time      1.7588
    CORREC:  cpu time      2.2908: real time      2.2971
    CHARGE:  cpu time      0.1689: real time      0.1693
    --------------------------------------------
      LOOP:  cpu time      5.6820: real time      5.6982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8058560E-06  (-0.1760650E-06)
 number of electron     719.9999646 magnetization       0.0000000
 augmentation part      132.7997155 magnetization       0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.99501883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.33327603
  PAW double counting   =     74474.10155658   -79790.22364014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.80693769
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20916171 eV

  energy without entropy =     -996.20916171  energy(sigma->0) =     -996.20916171


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4659: real time      0.4673
    SETDIJ:  cpu time      1.0025: real time      1.0052
    TRIAL :  cpu time      1.7568: real time      1.7615
    CORREC:  cpu time      2.3307: real time      2.3373
    CHARGE:  cpu time      0.1357: real time      0.1360
    --------------------------------------------
      LOOP:  cpu time      5.6934: real time      5.7091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5476904E-06  (-0.1464637E-06)
 number of electron     719.9999646 magnetization       0.0000000
 augmentation part      132.7996378 magnetization       0.0000028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.99368544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.33319584
  PAW double counting   =     74474.10521213   -79790.22268540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.81280064
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20916117 eV

  energy without entropy =     -996.20916117  energy(sigma->0) =     -996.20916117


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4833: real time      0.4845
    SETDIJ:  cpu time      0.9987: real time      1.0014
    TRIAL :  cpu time      1.8014: real time      1.8066
    CORREC:  cpu time      2.3869: real time      2.3937
    CHARGE:  cpu time      0.1349: real time      0.1352
    --------------------------------------------
      LOOP:  cpu time      5.8062: real time      5.8226

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3728201E-06  (-0.1297574E-06)
 number of electron     719.9999646 magnetization       0.0000000
 augmentation part      132.7995742 magnetization       0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.99257341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.33312922
  PAW double counting   =     74474.10835051   -79790.22228168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.81738778
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20916079 eV

  energy without entropy =     -996.20916079  energy(sigma->0) =     -996.20916079


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4645: real time      0.4656
    SETDIJ:  cpu time      1.0067: real time      1.0094
    TRIAL :  cpu time      1.7782: real time      1.7834
    CORREC:  cpu time      2.3239: real time      2.3302
    CHARGE:  cpu time      0.1362: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      5.7109: real time      5.7265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2433808E-06  (-0.1217662E-06)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7995197 magnetization       0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.99161246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.33307210
  PAW double counting   =     74474.11116238   -79790.22227256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.82111234
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20916055 eV

  energy without entropy =     -996.20916055  energy(sigma->0) =     -996.20916055


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4713: real time      0.4728
    SETDIJ:  cpu time      0.9994: real time      1.0020
    TRIAL :  cpu time      1.7533: real time      1.7584
    CORREC:  cpu time      2.3203: real time      2.3266
    CHARGE:  cpu time      0.1440: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time      5.6892: real time      5.7054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1331500E-06  (-0.1299495E-06)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7994683 magnetization       0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.99076105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.33302207
  PAW double counting   =     74474.11383882   -79790.22261689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.82424571
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20916042 eV

  energy without entropy =     -996.20916042  energy(sigma->0) =     -996.20916042


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4746: real time      0.4799
    SETDIJ:  cpu time      1.0005: real time      1.0031
    TRIAL :  cpu time      1.8848: real time      1.8905
    CORREC:  cpu time      2.3096: real time      2.3153
    CHARGE:  cpu time      0.1357: real time      0.1360
    --------------------------------------------
      LOOP:  cpu time      5.8063: real time      5.8261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2268644E-07  (-0.2077912E-06)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7994014 magnetization       0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.98994852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.33297506
  PAW double counting   =     74474.11671453   -79790.22338944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.82711437
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20916039 eV

  energy without entropy =     -996.20916039  energy(sigma->0) =     -996.20916039


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4658: real time      0.4669
    SETDIJ:  cpu time      1.1914: real time      1.1942
    TRIAL :  cpu time      1.8536: real time      1.8583
    CORREC:  cpu time      1.8649: real time      1.8693
    CHARGE:  cpu time      0.1424: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      5.5192: real time      5.5326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1996814E-06  ( 0.1355310E-06)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7993779 magnetization       0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.98895308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.33291878
  PAW double counting   =     74474.12127204   -79790.22539366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.83060701
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20916059 eV

  energy without entropy =     -996.20916059  energy(sigma->0) =     -996.20916059


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4607: real time      0.4618
    SETDIJ:  cpu time      1.0120: real time      1.0144
    TRIAL :  cpu time      1.7628: real time      1.7672
    CORREC:  cpu time      2.1076: real time      2.1126
    CHARGE:  cpu time      0.1541: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time      5.4990: real time      5.5124

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4719041E-06  ( 0.8332443E-07)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7993639 magnetization       0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.98887722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.33291565
  PAW double counting   =     74474.12445327   -79790.22789000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.83136511
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20916107 eV

  energy without entropy =     -996.20916107  energy(sigma->0) =     -996.20916107


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  28)  ---------------------------------------


    POTLOK:  cpu time      0.5500: real time      0.5513
    SETDIJ:  cpu time      1.0621: real time      1.0647
    TRIAL :  cpu time      1.8422: real time      1.8487
    CORREC:  cpu time      1.8615: real time      1.8659
    CHARGE:  cpu time      0.1344: real time      0.1347
    --------------------------------------------
      LOOP:  cpu time      5.4511: real time      5.4665

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4129834E-06  ( 0.6222407E-07)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7993553 magnetization       0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.98897247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.33292161
  PAW double counting   =     74474.12702990   -79790.23005147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.83169139
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20916148 eV

  energy without entropy =     -996.20916148  energy(sigma->0) =     -996.20916148


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4652: real time      0.4663
    SETDIJ:  cpu time      1.0118: real time      1.0142
    TRIAL :  cpu time      1.7468: real time      1.7512
    CORREC:  cpu time      1.8560: real time      1.8604
    CHARGE:  cpu time      0.1346: real time      0.1349
    --------------------------------------------
      LOOP:  cpu time      5.2157: real time      5.2284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3630121E-06  ( 0.5998574E-07)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7993482 magnetization       0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.98919204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.33293440
  PAW double counting   =     74474.12924710   -79790.23203621
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.83171742
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20916184 eV

  energy without entropy =     -996.20916184  energy(sigma->0) =     -996.20916184


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4627: real time      0.4638
    SETDIJ:  cpu time      1.0003: real time      1.0026
    TRIAL :  cpu time      1.7857: real time      1.7902
    CORREC:  cpu time      1.8891: real time      1.8936
    CHARGE:  cpu time      0.1493: real time      0.1497
    --------------------------------------------
      LOOP:  cpu time      5.2882: real time      5.3012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2989545E-06  ( 0.5841866E-07)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7993427 magnetization       0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.98941178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.33294697
  PAW double counting   =     74474.13121563   -79790.23380515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.83171014
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20916214 eV

  energy without entropy =     -996.20916214  energy(sigma->0) =     -996.20916214


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4720: real time      0.4731
    SETDIJ:  cpu time      1.0114: real time      1.0138
    TRIAL :  cpu time      1.7454: real time      1.7498
    CORREC:  cpu time      1.8913: real time      1.8958
    CHARGE:  cpu time      0.1338: real time      0.1341
    --------------------------------------------
      LOOP:  cpu time      5.2547: real time      5.2678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2535962E-06  ( 0.7323192E-07)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7993376 magnetization       0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.98963824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.33295985
  PAW double counting   =     74474.13296258   -79790.23541064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.83163828
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20916240 eV

  energy without entropy =     -996.20916240  energy(sigma->0) =     -996.20916240


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4777: real time      0.4788
    SETDIJ:  cpu time      1.0032: real time      1.0056
    TRIAL :  cpu time      1.7455: real time      1.7499
    CORREC:  cpu time      1.8978: real time      1.9022
    CHARGE:  cpu time      0.1341: real time      0.1344
    --------------------------------------------
      LOOP:  cpu time      5.2594: real time      5.2721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2022716E-06  ( 0.9404292E-07)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7993332 magnetization       0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.98983768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.33297121
  PAW double counting   =     74474.13453416   -79790.23684389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.83158872
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20916260 eV

  energy without entropy =     -996.20916260  energy(sigma->0) =     -996.20916260


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4704: real time      0.4715
    SETDIJ:  cpu time      1.0138: real time      1.0162
    TRIAL :  cpu time      1.8576: real time      1.8623
    CORREC:  cpu time      2.1387: real time      2.1438
    CHARGE:  cpu time      0.1733: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time      5.6547: real time      5.6686

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1671287E-06  ( 0.1750880E-06)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7993290 magnetization       0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.99002742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.33298200
  PAW double counting   =     74474.13593974   -79790.23813527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.83152415
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20916276 eV

  energy without entropy =     -996.20916276  energy(sigma->0) =     -996.20916276


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  34)  ---------------------------------------


    POTLOK:  cpu time      0.5014: real time      0.5026
    SETDIJ:  cpu time      1.0004: real time      1.0028
    TRIAL :  cpu time      1.7938: real time      1.7983
    CORREC:  cpu time      1.9010: real time      1.9055
    CHARGE:  cpu time      0.1357: real time      0.1360
    --------------------------------------------
      LOOP:  cpu time      5.3331: real time      5.3463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1343724E-06  ( 0.5152437E-06)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7993252 magnetization       0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.99019775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.33299179
  PAW double counting   =     74474.13720462   -79790.23928999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.83147391
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20916290 eV

  energy without entropy =     -996.20916290  energy(sigma->0) =     -996.20916290


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4690: real time      0.4701
    SETDIJ:  cpu time      1.0123: real time      1.0147
    TRIAL :  cpu time      1.7593: real time      1.7637
    CORREC:  cpu time      9.4338: real time      9.4571
    CHARGE:  cpu time      0.1482: real time      0.1485
    --------------------------------------------
      LOOP:  cpu time     12.8238: real time     12.8554

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1126464E-06  (-0.1386529E-06)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7993021 magnetization       0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.99035633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.33300092
  PAW double counting   =     74474.13833958   -79790.24032455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.83142496
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20916301 eV

  energy without entropy =     -996.20916301  energy(sigma->0) =     -996.20916301


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  36)  ---------------------------------------


    POTLOK:  cpu time      0.5463: real time      0.5476
    SETDIJ:  cpu time      1.0991: real time      1.1017
    TRIAL :  cpu time      1.7563: real time      1.7607
    CORREC:  cpu time      9.5731: real time      9.5967
    CHARGE:  cpu time      0.1360: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time     13.1119: real time     13.1442

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4373287E-06  (-0.4199718E-06)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7992700 magnetization       0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.99132414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.33305683
  PAW double counting   =     74474.14501657   -79790.24638648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.83112856
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20916345 eV

  energy without entropy =     -996.20916345  energy(sigma->0) =     -996.20916345


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4736: real time      0.4748
    SETDIJ:  cpu time      0.9998: real time      1.0022
    TRIAL :  cpu time      1.7482: real time      1.7525
    CORREC:  cpu time      2.2912: real time      2.2969
    CHARGE:  cpu time      0.1455: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      5.6592: real time      5.6734

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7105409E-06  (-0.1142114E-06)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7992677 magnetization       0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.99333894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.33316429
  PAW double counting   =     74474.15815847   -79790.25868212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.83006819
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20916416 eV

  energy without entropy =     -996.20916416  energy(sigma->0) =     -996.20916416


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4683: real time      0.4694
    SETDIJ:  cpu time      1.0088: real time      1.0112
    TRIAL :  cpu time      1.8142: real time      1.8188
    CORREC:  cpu time      1.9262: real time      1.9308
    CHARGE:  cpu time      0.1600: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time      5.3783: real time      5.3917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1309818E-06  ( 0.1768335E-06)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7992576 magnetization       0.0000037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.99346165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.33317190
  PAW double counting   =     74474.15930112   -79790.25977888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.82999912
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20916429 eV

  energy without entropy =     -996.20916429  energy(sigma->0) =     -996.20916429


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4771: real time      0.4782
    SETDIJ:  cpu time      1.0128: real time      1.0152
    TRIAL :  cpu time      1.7966: real time      1.8012
    CORREC:  cpu time      2.3362: real time      2.3420
    CHARGE:  cpu time      0.1357: real time      0.1360
    --------------------------------------------
      LOOP:  cpu time      5.7599: real time      5.7741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3478781E-06  (-0.1231302E-06)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7992516 magnetization       0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.99391166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.33319642
  PAW double counting   =     74474.16324588   -79790.26345187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.82984575
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20916464 eV

  energy without entropy =     -996.20916464  energy(sigma->0) =     -996.20916464


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4748: real time      0.4759
    SETDIJ:  cpu time      1.0019: real time      1.0043
    TRIAL :  cpu time      1.7420: real time      1.7464
    CORREC:  cpu time      2.3184: real time      2.3242
    CHARGE:  cpu time      0.1354: real time      0.1357
    --------------------------------------------
      LOOP:  cpu time      5.6736: real time      5.6877

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1190056E-06  (-0.2401404E-06)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7992315 magnetization       0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.99425695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.33321405
  PAW double counting   =     74474.16585541   -79790.26591385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.82966575
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20916476 eV

  energy without entropy =     -996.20916476  energy(sigma->0) =     -996.20916476


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4738: real time      0.4749
    SETDIJ:  cpu time      1.0059: real time      1.0083
    TRIAL :  cpu time      1.8376: real time      1.8422
    CORREC:  cpu time      2.6301: real time      2.6366
    CHARGE:  cpu time      0.1356: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time      6.0840: real time      6.0993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2422021E-06  (-0.1808107E-06)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7992305 magnetization       0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.99528791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.33327173
  PAW double counting   =     74474.17504224   -79790.27459318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.82920022
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20916500 eV

  energy without entropy =     -996.20916500  energy(sigma->0) =     -996.20916500


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4782: real time      0.4793
    SETDIJ:  cpu time      1.0022: real time      1.0045
    TRIAL :  cpu time      1.8355: real time      1.8401
    CORREC:  cpu time      2.3051: real time      2.3108
    CHARGE:  cpu time      0.1357: real time      0.1360
    --------------------------------------------
      LOOP:  cpu time      5.7574: real time      5.7720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1669687E-06  (-0.9922648E-07)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7992220 magnetization       0.0000043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.99527407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.33327336
  PAW double counting   =     74474.17581031   -79790.27532858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.82924852
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20916517 eV

  energy without entropy =     -996.20916517  energy(sigma->0) =     -996.20916517


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4699: real time      0.4711
    SETDIJ:  cpu time      1.0046: real time      1.0070
    TRIAL :  cpu time      1.7475: real time      1.7519
    CORREC:  cpu time      2.3461: real time      2.3520
    CHARGE:  cpu time      0.1356: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time      5.7048: real time      5.7192

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1297449E-06  (-0.4342538E-07)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7992200 magnetization       0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.99558403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.33329296
  PAW double counting   =     74474.17990367   -79790.27918062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.82919962
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20916530 eV

  energy without entropy =     -996.20916530  energy(sigma->0) =     -996.20916530


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4956: real time      0.4968
    SETDIJ:  cpu time      0.9987: real time      1.0011
    TRIAL :  cpu time      1.7998: real time      1.8060
    CORREC:  cpu time      2.3598: real time      2.3661
    EDDIAG:  cpu time      0.4873: real time      0.4887
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      6.2924: real time      6.3106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2911838E-07  (-0.3346501E-07)
 number of electron     719.9999646 magnetization      -0.0000000
 augmentation part      132.7992182 magnetization       0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.98716241
  Ewald energy   TEWEN  =     -1468.29070606
  -Hartree energ DENC   =    -56066.99570979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.33329906
  PAW double counting   =     74474.18064617   -79790.27987921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.82912391
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20916533 eV

  energy without entropy =     -996.20916533  energy(sigma->0) =     -996.20916533


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.0348


 average (electrostatic) potential at core
  the test charge radii are     0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1-105.8384       2-105.8540       3-105.8479       4-105.8394       5-105.8433
       6-105.8430       7-105.8572       8-105.8438       9-105.8460      10-105.8410
      11-105.8535      12-105.8525      13-105.8376      14-105.8502      15-105.8418
      16-105.8475      17-105.8456      18-105.8487      19 -84.9993      20 -85.0003
      21 -85.0001      22 -84.9926      23 -85.0024      24 -85.0045      25 -85.0025
      26 -84.9976      27 -85.0022      28 -84.9986      29 -84.9910      30 -85.0063
      31 -85.0083      32 -84.9925      33 -84.9989      34 -84.9980      35 -84.9985
      36 -85.0005      37-125.2944      38-125.2975      39-125.3030      40-125.3108
      41-125.3040      42-125.3016      43-125.2980      44-125.2968      45-125.2961
      46-125.2978      47-125.3015      48-125.2930      49-125.2963      50-125.2998
      51-125.2962      52-125.3030      53-125.2936      54-125.3004      55-125.2350
      56-125.2350      57-125.2421      58-125.2412      59-125.2416      60-125.2252
      61-125.2372      62-125.2443      63-125.2262      64-125.2408      65-125.2428
      66-125.2378      67-125.2342      68-125.2326      69-125.2447      70-125.2368
      71-125.2369      72-125.2305      73-125.2505      74-125.2535      75-125.2461
      76-125.2584      77-125.2574      78-125.2487      79-125.2504      80-125.2478
      81-125.2437      82-125.2490      83-125.2532      84-125.2423      85-125.2439
      86-125.2590      87-125.2512      88-125.2583      89-125.2424      90-125.2511
      91-125.2948      92-125.2896      93-125.2929      94-125.2878      95-125.2803
      96-125.2920      97-125.2826      98-125.2837      99-125.2875     100-125.2907
     101-125.2981     102-125.2921     103-125.2823     104-125.2829     105-125.2923
     106-125.2862     107-125.2843     108-125.2883
 
 
 
 E-fermi :  -2.7226     XC(G=0):  -6.1712     alpha+bet : -5.8243

 Fermi energy:        -2.7226264779

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -106.6820      1.00000
      2    -106.6787      1.00000
      3    -106.6783      1.00000
      4    -106.6773      1.00000
      5    -106.6748      1.00000
      6    -106.6736      1.00000
      7    -106.6726      1.00000
      8    -106.6724      1.00000
      9    -106.6707      1.00000
     10    -106.6705      1.00000
     11    -106.6685      1.00000
     12    -106.6681      1.00000
     13    -106.6678      1.00000
     14    -106.6667      1.00000
     15    -106.6657      1.00000
     16    -106.6642      1.00000
     17    -106.6631      1.00000
     18    -106.6622      1.00000
     19     -66.4239      1.00000
     20     -66.4207      1.00000
     21     -66.4203      1.00000
     22     -66.4194      1.00000
     23     -66.4169      1.00000
     24     -66.4156      1.00000
     25     -66.4145      1.00000
     26     -66.4143      1.00000
     27     -66.4127      1.00000
     28     -66.4124      1.00000
     29     -66.4111      1.00000
     30     -66.4104      1.00000
     31     -66.4100      1.00000
     32     -66.4098      1.00000
     33     -66.4086      1.00000
     34     -66.4076      1.00000
     35     -66.4076      1.00000
     36     -66.4073      1.00000
     37     -66.4063      1.00000
     38     -66.4062      1.00000
     39     -66.4051      1.00000
     40     -66.4044      1.00000
     41     -66.4038      1.00000
     42     -66.4026      1.00000
     43     -66.4017      1.00000
     44     -66.4013      1.00000
     45     -66.3998      1.00000
     46     -66.3995      1.00000
     47     -66.3979      1.00000
     48     -66.3975      1.00000
     49     -66.3971      1.00000
     50     -66.3968      1.00000
     51     -66.3957      1.00000
     52     -66.3947      1.00000
     53     -66.3947      1.00000
     54     -66.3944      1.00000
     55     -66.3933      1.00000
     56     -66.3932      1.00000
     57     -66.3921      1.00000
     58     -66.3912      1.00000
     59     -66.3908      1.00000
     60     -66.3895      1.00000
     61     -66.3886      1.00000
     62     -66.3884      1.00000
     63     -66.3867      1.00000
     64     -66.3864      1.00000
     65     -66.3845      1.00000
     66     -66.3841      1.00000
     67     -66.3838      1.00000
     68     -66.3827      1.00000
     69     -66.3817      1.00000
     70     -66.3801      1.00000
     71     -66.3790      1.00000
     72     -66.3782      1.00000
     73     -24.4372      1.00000
     74     -24.3447      1.00000
     75     -24.3430      1.00000
     76     -24.3128      1.00000
     77     -24.3120      1.00000
     78     -24.3110      1.00000
     79     -24.3100      1.00000
     80     -24.2478      1.00000
     81     -24.2473      1.00000
     82     -24.2207      1.00000
     83     -24.2204      1.00000
     84     -24.2062      1.00000
     85     -24.2043      1.00000
     86     -24.1958      1.00000
     87     -24.1942      1.00000
     88     -24.1940      1.00000
     89     -24.1933      1.00000
     90     -24.1736      1.00000
     91     -22.1232      1.00000
     92     -22.1224      1.00000
     93     -22.1217      1.00000
     94     -22.1190      1.00000
     95     -22.1174      1.00000
     96     -22.1168      1.00000
     97     -22.1129      1.00000
     98     -22.1012      1.00000
     99     -22.0985      1.00000
    100     -22.0612      1.00000
    101     -22.0604      1.00000
    102     -21.9745      1.00000
    103     -21.9726      1.00000
    104     -21.9697      1.00000
    105     -21.9696      1.00000
    106     -21.8962      1.00000
    107     -21.8940      1.00000
    108     -21.7691      1.00000
    109     -21.7671      1.00000
    110     -21.7644      1.00000
    111     -21.7534      1.00000
    112     -21.7525      1.00000
    113     -21.7516      1.00000
    114     -21.7495      1.00000
    115     -21.7493      1.00000
    116     -21.7478      1.00000
    117     -21.7468      1.00000
    118     -21.7444      1.00000
    119     -21.7394      1.00000
    120     -21.7392      1.00000
    121     -21.7372      1.00000
    122     -21.7365      1.00000
    123     -21.7356      1.00000
    124     -21.7351      1.00000
    125     -21.7336      1.00000
    126     -21.7329      1.00000
    127     -21.7323      1.00000
    128     -21.7316      1.00000
    129     -21.7300      1.00000
    130     -21.7297      1.00000
    131     -21.7277      1.00000
    132     -21.7252      1.00000
    133     -21.7246      1.00000
    134     -21.7230      1.00000
    135     -21.7214      1.00000
    136     -21.7194      1.00000
    137     -21.7176      1.00000
    138     -21.7172      1.00000
    139     -21.7161      1.00000
    140     -21.7151      1.00000
    141     -21.7137      1.00000
    142     -21.7133      1.00000
    143     -21.7119      1.00000
    144     -21.7114      1.00000
    145     -12.6313      1.00000
    146     -12.1573      1.00000
    147     -12.1561      1.00000
    148     -11.9287      1.00000
    149     -11.9284      1.00000
    150     -11.9264      1.00000
    151     -11.9238      1.00000
    152     -11.6540      1.00000
    153     -11.6535      1.00000
    154     -11.3967      1.00000
    155     -11.3952      1.00000
    156     -11.3787      1.00000
    157     -11.3777      1.00000
    158     -11.3758      1.00000
    159     -11.3750      1.00000
    160     -11.3386      1.00000
    161     -11.3365      1.00000
    162     -11.3353      1.00000
    163     -10.2332      1.00000
    164     -10.0327      1.00000
    165     -10.0310      1.00000
    166     -10.0301      1.00000
    167     -10.0276      1.00000
    168      -9.9952      1.00000
    169      -9.9942      1.00000
    170      -9.7851      1.00000
    171      -9.7838      1.00000
    172      -9.6055      1.00000
    173      -9.6048      1.00000
    174      -9.1709      1.00000
    175      -9.1701      1.00000
    176      -9.1690      1.00000
    177      -9.1685      1.00000
    178      -9.0856      1.00000
    179      -9.0845      1.00000
    180      -8.9599      1.00000
    181      -8.9597      1.00000
    182      -8.9578      1.00000
    183      -8.9558      1.00000
    184      -8.9264      1.00000
    185      -8.8722      1.00000
    186      -8.8708      1.00000
    187      -8.8231      1.00000
    188      -8.8214      1.00000
    189      -8.7798      1.00000
    190      -8.7795      1.00000
    191      -8.7782      1.00000
    192      -8.7778      1.00000
    193      -8.7760      1.00000
    194      -8.7759      1.00000
    195      -8.6392      1.00000
    196      -8.5916      1.00000
    197      -8.5907      1.00000
    198      -8.5809      1.00000
    199      -8.5800      1.00000
    200      -8.5792      1.00000
    201      -8.5786      1.00000
    202      -8.5378      1.00000
    203      -8.5244      1.00000
    204      -8.5210      1.00000
    205      -8.4853      1.00000
    206      -8.4845      1.00000
    207      -8.4804      1.00000
    208      -8.4799      1.00000
    209      -8.4259      1.00000
    210      -8.2673      1.00000
    211      -8.2663      1.00000
    212      -8.2645      1.00000
    213      -8.2623      1.00000
    214      -8.1217      1.00000
    215      -8.1192      1.00000
    216      -8.0515      1.00000
    217      -6.4646      1.00000
    218      -6.4637      1.00000
    219      -6.4522      1.00000
    220      -6.4211      1.00000
    221      -6.4200      1.00000
    222      -6.3931      1.00000
    223      -6.3920      1.00000
    224      -6.3916      1.00000
    225      -6.3900      1.00000
    226      -6.3530      1.00000
    227      -6.3518      1.00000
    228      -6.3269      1.00000
    229      -6.3254      1.00000
    230      -6.2757      1.00000
    231      -6.2472      1.00000
    232      -6.2465      1.00000
    233      -6.2447      1.00000
    234      -6.2435      1.00000
    235      -6.1869      1.00000
    236      -6.1224      1.00000
    237      -6.1218      1.00000
    238      -6.1216      1.00000
    239      -6.1206      1.00000
    240      -6.0193      1.00000
    241      -6.0180      1.00000
    242      -6.0148      1.00000
    243      -6.0134      1.00000
    244      -5.6513      1.00000
    245      -5.6505      1.00000
    246      -5.6242      1.00000
    247      -5.5953      1.00000
    248      -5.5935      1.00000
    249      -5.5382      1.00000
    250      -5.4740      1.00000
    251      -5.4732      1.00000
    252      -5.4632      1.00000
    253      -5.4626      1.00000
    254      -5.4284      1.00000
    255      -5.4279      1.00000
    256      -5.4259      1.00000
    257      -5.4255      1.00000
    258      -5.3785      1.00000
    259      -5.3774      1.00000
    260      -5.2304      1.00000
    261      -5.2274      1.00000
    262      -5.2189      1.00000
    263      -5.1906      1.00000
    264      -5.1904      1.00000
    265      -5.1893      1.00000
    266      -5.1881      1.00000
    267      -5.1549      1.00000
    268      -5.1548      1.00000
    269      -5.1205      1.00000
    270      -5.1198      1.00000
    271      -5.1180      1.00000
    272      -5.1170      1.00000
    273      -5.0937      1.00000
    274      -5.0854      1.00000
    275      -5.0845      1.00000
    276      -5.0831      1.00000
    277      -5.0825      1.00000
    278      -5.0786      1.00000
    279      -5.0777      1.00000
    280      -5.0731      1.00000
    281      -5.0722      1.00000
    282      -5.0510      1.00000
    283      -5.0503      1.00000
    284      -5.0479      1.00000
    285      -5.0471      1.00000
    286      -5.0469      1.00000
    287      -5.0458      1.00000
    288      -5.0035      1.00000
    289      -5.0011      1.00000
    290      -4.9975      1.00000
    291      -4.9966      1.00000
    292      -4.9960      1.00000
    293      -4.9954      1.00000
    294      -4.9876      1.00000
    295      -4.9468      1.00000
    296      -4.9459      1.00000
    297      -4.9301      1.00000
    298      -4.9257      1.00000
    299      -4.9238      1.00000
    300      -4.8689      1.00000
    301      -4.8685      1.00000
    302      -4.8342      1.00000
    303      -4.8337      1.00000
    304      -4.8323      1.00000
    305      -4.8311      1.00000
    306      -4.7443      1.00000
    307      -4.0230      1.00000
    308      -4.0221      1.00000
    309      -4.0213      1.00000
    310      -4.0206      1.00000
    311      -4.0068      1.00000
    312      -4.0064      1.00000
    313      -3.9872      1.00000
    314      -3.9773      1.00000
    315      -3.9766      1.00000
    316      -3.9524      1.00000
    317      -3.9521      1.00000
    318      -3.9211      1.00000
    319      -3.9198      1.00000
    320      -3.9196      1.00000
    321      -3.9186      1.00000
    322      -3.9178      1.00000
    323      -3.9171      1.00000
    324      -3.8970      1.00000
    325      -3.8631      1.00000
    326      -3.8617      1.00000
    327      -3.8600      1.00000
    328      -3.8368      1.00000
    329      -3.8362      1.00000
    330      -3.8228      1.00000
    331      -3.8221      1.00000
    332      -3.8199      1.00000
    333      -3.8192      1.00000
    334      -3.6528      1.00000
    335      -3.4793      1.00000
    336      -3.4785      1.00000
    337      -3.4782      1.00000
    338      -3.4771      1.00000
    339      -3.4633      1.00000
    340      -3.4619      1.00000
    341      -3.3616      1.00000
    342      -3.3614      1.00000
    343      -3.3599      1.00000
    344      -3.3578      1.00000
    345      -3.2911      1.00000
    346      -3.2898      1.00000
    347      -3.2768      1.00000
    348      -3.2765      1.00000
    349      -3.2758      1.00000
    350      -3.2745      1.00000
    351      -3.2640      1.00000
    352      -3.2628      1.00000
    353      -3.1628      1.00000
    354      -3.1615      1.00000
    355      -3.1590      1.00000
    356      -3.1550      1.00000
    357      -3.1543      1.00000
    358      -3.1425      1.00000
    359      -3.1386      1.00000
    360      -3.1373      1.00000
    361       3.3029      0.00000
    362       4.0592      0.00000
    363       4.0609      0.00000
    364       4.7045      0.00000
    365       4.7052      0.00000
    366       4.7064      0.00000
    367       4.7087      0.00000
    368       4.9270      0.00000
    369       4.9280      0.00000
    370       5.1505      0.00000
    371       5.4824      0.00000
    372       5.4833      0.00000
    373       5.4991      0.00000
    374       5.5011      0.00000
    375       5.5424      0.00000
    376       5.5442      0.00000
    377       5.5951      0.00000
    378       5.5956      0.00000
    379       5.5970      0.00000
    380       5.5982      0.00000
    381       5.6338      0.00000
    382       6.3389      0.00000
    383       6.3398      0.00000
    384       6.3652      0.00000
    385       6.3675      0.00000
    386       6.4141      0.00000
    387       6.4330      0.00000
    388       6.6962      0.00000
    389       6.6970      0.00000
    390       6.7165      0.00000
    391       6.7186      0.00000
    392       6.7629      0.00000
    393       6.7645      0.00000
    394       6.7650      0.00000
    395       6.7663      0.00000
    396       6.8440      0.00000
    397       6.8448      0.00000
    398       6.8919      0.00000
    399       6.8930      0.00000
    400       6.8941      0.00000
    401       6.8957      0.00000
    402       6.8969      0.00000
    403       6.8979      0.00000
    404       6.9199      0.00000
    405       6.9896      0.00000
    406       6.9900      0.00000
    407       6.9905      0.00000
    408       6.9920      0.00000
    409       7.0252      0.00000
    410       7.0347      0.00000
    411       7.1860      0.00000
    412       7.2099      0.00000
    413       7.2112      0.00000
    414       7.2287      0.00000
    415       7.2296      0.00000
    416       7.3944      0.00000
    417       7.3984      0.00000
    418       7.4025      0.00000
    419       7.4040      0.00000
    420       7.4286      0.00000
    421       7.4303      0.00000
    422       7.4356      0.00000
    423       7.5036      0.00000
    424       7.5040      0.00000
    425       7.5050      0.00000
    426       7.5064      0.00000
    427       7.5077      0.00000
    428       7.5091      0.00000
    429       7.6067      0.00000
    430       7.6107      0.00000
    431       7.6590      0.00000
    432       7.7297      0.00000
    433       7.7305      0.00000
    434       7.7311      0.00000
    435       7.7325      0.00000
    436       7.8296      0.00000
    437       7.8353      0.00000
    438       7.8471      0.00000
    439       7.8472      0.00000
    440       7.8974      0.00000
    441       7.8993      0.00000
    442       7.8996      0.00000
    443       7.9017      0.00000
    444       8.0218      0.00000
    445       8.0229      0.00000
    446       8.0784      0.00000
    447       8.1503      0.00000
    448       8.1511      0.00000
    449       8.1514      0.00000
    450       8.1527      0.00000
    451       8.1782      0.00000
    452       8.2828      0.00000
    453       8.2836      0.00000
    454       8.2838      0.00000
    455       8.2867      0.00000
    456       8.3455      0.00000
    457       8.3462      0.00000
    458       8.3580      0.00000
    459       8.3601      0.00000
    460       8.4082      0.00000
    461       8.4966      0.00000
    462       8.4989      0.00000
    463       8.6557      0.00000
    464       8.6586      0.00000
    465       8.6600      0.00000
    466       8.6605      0.00000
    467       8.6616      0.00000
    468       8.6636      0.00000
    469       8.7683      0.00000
    470       8.7685      0.00000
    471       8.7705      0.00000
    472       8.7732      0.00000
    473       8.7820      0.00000
    474       8.7838      0.00000
    475       8.9081      0.00000
    476       8.9085      0.00000
    477       8.9303      0.00000
    478       8.9327      0.00000
    479       8.9402      0.00000
    480       8.9424      0.00000
    481       9.0015      0.00000
    482       9.0239      0.00000
    483       9.0473      0.00000
    484       9.0487      0.00000
    485       9.0505      0.00000
    486       9.0529      0.00000
    487       9.0952      0.00000
    488       9.1246      0.00000
    489       9.1680      0.00000
    490       9.2255      0.00000
 Fermi energy:        -2.7226264779

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -106.6820      1.00000
      2    -106.6787      1.00000
      3    -106.6783      1.00000
      4    -106.6773      1.00000
      5    -106.6748      1.00000
      6    -106.6736      1.00000
      7    -106.6726      1.00000
      8    -106.6724      1.00000
      9    -106.6707      1.00000
     10    -106.6705      1.00000
     11    -106.6685      1.00000
     12    -106.6681      1.00000
     13    -106.6678      1.00000
     14    -106.6667      1.00000
     15    -106.6657      1.00000
     16    -106.6642      1.00000
     17    -106.6631      1.00000
     18    -106.6622      1.00000
     19     -66.4239      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-68.704  69.198  19.253  -0.008   0.006  -0.006   0.008  -0.006
 69.198 -69.732 -18.932   0.008  -0.006   0.006  -0.008   0.006
 19.253 -18.932   6.186   0.002  -0.001   0.001  -0.002   0.001
 -0.008   0.008   0.002 -66.403   0.002  -0.005  67.080  -0.002
  0.006  -0.006  -0.001   0.002 -66.405  -0.006  -0.002  67.082
 -0.006   0.006   0.001  -0.005  -0.006 -66.410   0.005   0.006
  0.008  -0.008  -0.002  67.080  -0.002   0.005 -68.042   0.002
 -0.006   0.006   0.001  -0.002  67.082   0.006   0.002 -68.044
  0.006  -0.006  -0.001   0.005   0.006  67.087  -0.004  -0.006
  0.002  -0.002   0.000   4.197  -0.000   0.000  -4.225   0.000
 -0.001   0.001  -0.000  -0.000   4.198   0.001   0.000  -4.225
  0.001  -0.001   0.000   0.000   0.001   4.198  -0.000  -0.001
 -0.001   0.002   0.004  -0.003   0.000  -0.002   0.007  -0.001
  0.000  -0.001  -0.001   0.000  -0.001   0.000   0.001   0.002
  0.000  -0.000  -0.001   0.001   0.003   0.002  -0.000  -0.007
 -0.001   0.002   0.005   0.000   0.001  -0.001  -0.001  -0.003
 -0.001   0.001   0.003   0.000  -0.000   0.000   0.002   0.001
  0.003  -0.004  -0.003   0.020  -0.002   0.011  -0.022   0.003
 -0.002   0.002   0.001   0.004   0.005  -0.002  -0.005  -0.005
 -0.001   0.001   0.000  -0.002  -0.019  -0.012   0.002   0.021
  0.005  -0.005  -0.004  -0.002  -0.009   0.008   0.003   0.010
  0.003  -0.003  -0.003   0.003   0.002  -0.007  -0.004  -0.002
 pseudopotential strength for first ion, spin component:           2
-68.704  69.198  19.253  -0.008   0.006  -0.006   0.008  -0.006
 69.198 -69.732 -18.932   0.008  -0.006   0.006  -0.008   0.006
 19.253 -18.932   6.186   0.002  -0.001   0.001  -0.002   0.001
 -0.008   0.008   0.002 -66.403   0.002  -0.005  67.080  -0.002
  0.006  -0.006  -0.001   0.002 -66.405  -0.006  -0.002  67.082
 -0.006   0.006   0.001  -0.005  -0.006 -66.410   0.005   0.006
  0.008  -0.008  -0.002  67.080  -0.002   0.005 -68.042   0.002
 -0.006   0.006   0.001  -0.002  67.082   0.006   0.002 -68.044
  0.006  -0.006  -0.001   0.005   0.006  67.087  -0.004  -0.006
  0.002  -0.002   0.000   4.197  -0.000   0.000  -4.225   0.000
 -0.001   0.001  -0.000  -0.000   4.198   0.001   0.000  -4.225
  0.001  -0.001   0.000   0.000   0.001   4.198  -0.000  -0.001
 -0.001   0.002   0.004  -0.003   0.000  -0.002   0.007  -0.001
  0.000  -0.001  -0.001   0.000  -0.001   0.000   0.001   0.002
  0.000  -0.000  -0.001   0.001   0.003   0.002  -0.000  -0.007
 -0.001   0.002   0.005   0.000   0.001  -0.001  -0.001  -0.003
 -0.001   0.001   0.003   0.000  -0.000   0.000   0.002   0.001
  0.003  -0.004  -0.003   0.020  -0.002   0.011  -0.022   0.003
 -0.002   0.002   0.001   0.004   0.005  -0.002  -0.005  -0.005
 -0.001   0.001   0.000  -0.002  -0.019  -0.012   0.002   0.021
  0.005  -0.005  -0.004  -0.002  -0.009   0.008   0.003   0.010
  0.003  -0.003  -0.003   0.003   0.002  -0.007  -0.004  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.658   1.500   0.966   0.026  -0.006   0.023   0.028  -0.017   0.027   0.011  -0.006   0.011  -0.008  -0.004   0.002  -0.005
  1.500   2.364   0.868   0.029  -0.012   0.025   0.031  -0.024   0.030   0.011  -0.005   0.011  -0.008  -0.004   0.002  -0.005
  0.966   0.868   0.527  -0.004   0.002  -0.003  -0.005   0.004  -0.004  -0.012   0.011  -0.010  -0.008   0.003   0.000  -0.009
  0.026   0.029  -0.004   3.288  -0.009  -0.025   1.251  -0.011  -0.020   0.664   0.001  -0.013  -0.157  -0.073  -0.006   0.020
 -0.006  -0.012   0.002  -0.009   3.302  -0.021  -0.011   1.266  -0.016   0.001   0.663  -0.014   0.021  -0.005   0.153   0.109
  0.023   0.025  -0.003  -0.025  -0.021   3.277  -0.020  -0.016   1.250  -0.013  -0.014   0.653  -0.068   0.021   0.093  -0.108
  0.028   0.031  -0.005   1.251  -0.011  -0.020   1.213  -0.013  -0.016   0.707   0.001  -0.015  -0.159  -0.074  -0.006   0.020
 -0.017  -0.024   0.004  -0.011   1.266  -0.016  -0.013   1.230  -0.011   0.001   0.705  -0.016   0.021  -0.005   0.156   0.111
  0.027   0.030  -0.004  -0.020  -0.016   1.250  -0.016  -0.011   1.222  -0.015  -0.016   0.692  -0.069   0.021   0.094  -0.109
  0.011   0.011  -0.012   0.664   0.001  -0.013   0.707   0.001  -0.015   0.487   0.010  -0.017  -0.090  -0.037  -0.004   0.012
 -0.006  -0.005   0.011   0.001   0.663  -0.014   0.001   0.705  -0.016   0.010   0.475  -0.022   0.014  -0.006   0.087   0.059
  0.011   0.011  -0.010  -0.013  -0.014   0.653  -0.015  -0.016   0.692  -0.017  -0.022   0.456  -0.039   0.014   0.053  -0.060
 -0.008  -0.008  -0.008  -0.157   0.021  -0.068  -0.159   0.021  -0.069  -0.090   0.014  -0.039   0.054   0.010  -0.003   0.007
 -0.004  -0.004   0.003  -0.073  -0.005   0.021  -0.074  -0.005   0.021  -0.037  -0.006   0.014   0.010   0.028   0.001  -0.005
  0.002   0.002   0.000  -0.006   0.153   0.093  -0.006   0.156   0.094  -0.004   0.087   0.053  -0.003   0.001   0.058   0.006
 -0.005  -0.005  -0.009   0.020   0.109  -0.108   0.020   0.111  -0.109   0.012   0.059  -0.060   0.007  -0.005   0.006   0.045
  0.002   0.002  -0.005  -0.075  -0.016   0.105  -0.076  -0.017   0.107  -0.040  -0.009   0.060   0.003   0.007   0.008  -0.015
 -0.000  -0.000  -0.000  -0.009   0.001  -0.004  -0.008   0.001  -0.004  -0.004   0.001  -0.002   0.002   0.001  -0.000   0.000
 -0.000  -0.000  -0.000  -0.004  -0.000   0.001  -0.004  -0.000   0.001  -0.002  -0.000   0.001   0.001   0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.009   0.005  -0.000   0.008   0.005  -0.000   0.004   0.002  -0.000   0.000   0.002   0.000
 -0.000  -0.000  -0.000   0.001   0.006  -0.006   0.001   0.006  -0.006   0.001   0.003  -0.003   0.000  -0.000   0.000   0.002
  0.000   0.000  -0.000  -0.004  -0.001   0.006  -0.004  -0.001   0.006  -0.002  -0.000   0.003   0.000   0.000   0.000  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0082: real time      0.0082
    FORNL :  cpu time      0.2172: real time      0.2178
    STRESS:  cpu time      2.5467: real time      2.5536
    FORCOR:  cpu time      0.4420: real time      0.4431
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   672.98716   672.98716   672.98716
  Ewald    -370.40945  -374.54688  -723.62230     1.22420     0.54120     1.93001
  Hartree 18831.47604 18828.90768 18406.61212     0.65578     0.87951     1.04841
  E(xc)   -4094.69658 -4094.68571 -4094.38887     0.00848     0.00284    -0.00549
  Local  -34338.70702-34332.20325-33563.51832    -1.92104    -1.48578    -2.89173
  n-local  1801.96785  1801.93359  1800.65219     0.03315    -0.04561     0.04509
  augment  3908.81654  3908.87112  3909.45514     0.04472     0.00984    -0.00916
  Kinetic 13588.77355 13588.92377 13592.54993     0.04139    -0.02207    -0.14607
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.20809     0.18749     0.72705     0.08667    -0.12007    -0.02895
  in kB       0.13581     0.12236     0.47449     0.05656    -0.07836    -0.01889
  external pressure =        0.24 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2455.00
      direct lattice vectors                 reciprocal lattice vectors
    13.779475107 -0.000195191  0.000640161     0.072572299  0.041906837 -0.000005393
    -6.890259084 11.932228035  0.000135596     0.000001187  0.083807331 -0.000002250
     0.000878195  0.000400863 14.931423423    -0.000003111 -0.000002558  0.066972852

  length of vectors
    13.779475123 13.778742183 14.931423455     0.083802873  0.083807331  0.066972852


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.207E+03 -.140E+03 0.157E+03   0.206E+03 0.140E+03 -.157E+03   0.507E+00 0.711E+00 -.427E+00
   0.225E+03 -.109E+03 0.157E+03   -.224E+03 0.109E+03 -.157E+03   -.901E+00 0.538E-01 -.412E+00
   -.181E+02 0.249E+03 0.157E+03   0.177E+02 -.249E+03 -.157E+03   0.392E+00 -.814E+00 -.425E+00
   -.225E+03 0.109E+03 -.157E+03   0.224E+03 -.109E+03 0.156E+03   0.882E+00 -.385E-01 0.416E+00
   0.182E+02 -.249E+03 -.157E+03   -.178E+02 0.248E+03 0.157E+03   -.365E+00 0.782E+00 0.421E+00
   0.207E+03 0.140E+03 -.157E+03   -.206E+03 -.139E+03 0.157E+03   -.484E+00 -.699E+00 0.438E+00
   -.179E+02 0.249E+03 0.157E+03   0.176E+02 -.248E+03 -.157E+03   0.365E+00 -.785E+00 -.419E+00
   -.206E+03 -.140E+03 0.157E+03   0.206E+03 0.139E+03 -.156E+03   0.471E+00 0.704E+00 -.404E+00
   -.206E+03 -.140E+03 0.157E+03   0.206E+03 0.140E+03 -.157E+03   0.478E+00 0.715E+00 -.427E+00
   -.184E+02 0.249E+03 0.157E+03   0.180E+02 -.248E+03 -.157E+03   0.397E+00 -.795E+00 -.427E+00
   -.225E+03 0.109E+03 -.157E+03   0.224E+03 -.109E+03 0.157E+03   0.884E+00 -.489E-01 0.410E+00
   -.224E+03 0.109E+03 -.157E+03   0.223E+03 -.109E+03 0.157E+03   0.857E+00 -.335E-01 0.430E+00
   0.225E+03 -.109E+03 0.157E+03   -.224E+03 0.109E+03 -.157E+03   -.848E+00 0.730E-01 -.409E+00
   0.225E+03 -.109E+03 0.157E+03   -.224E+03 0.109E+03 -.157E+03   -.861E+00 0.575E-01 -.416E+00
   0.180E+02 -.249E+03 -.157E+03   -.176E+02 0.248E+03 0.157E+03   -.375E+00 0.800E+00 0.439E+00
   0.207E+03 0.140E+03 -.157E+03   -.206E+03 -.140E+03 0.157E+03   -.496E+00 -.732E+00 0.435E+00
   0.180E+02 -.249E+03 -.157E+03   -.176E+02 0.248E+03 0.157E+03   -.382E+00 0.772E+00 0.410E+00
   0.206E+03 0.141E+03 -.157E+03   -.206E+03 -.140E+03 0.157E+03   -.461E+00 -.748E+00 0.417E+00
   -.154E+02 -.117E+03 -.820E+02   0.153E+02 0.116E+03 0.817E+02   0.158E+00 0.268E+00 0.320E+00
   -.155E+02 -.117E+03 -.821E+02   0.154E+02 0.117E+03 0.819E+02   0.142E+00 0.282E+00 0.299E+00
   0.109E+03 0.448E+02 -.821E+02   -.109E+03 -.448E+02 0.818E+02   -.331E+00 0.284E-01 0.319E+00
   0.109E+03 0.451E+02 -.820E+02   -.109E+03 -.451E+02 0.818E+02   -.334E+00 -.574E-01 0.289E+00
   0.109E+03 0.449E+02 -.820E+02   -.108E+03 -.449E+02 0.817E+02   -.284E+00 0.204E-01 0.287E+00
   -.158E+02 -.117E+03 -.822E+02   0.156E+02 0.116E+03 0.819E+02   0.164E+00 0.278E+00 0.302E+00
   0.932E+02 -.716E+02 0.820E+02   -.931E+02 0.714E+02 -.817E+02   -.156E+00 0.310E+00 -.300E+00
   0.933E+02 -.715E+02 0.821E+02   -.932E+02 0.712E+02 -.818E+02   -.145E+00 0.228E+00 -.308E+00
   -.933E+02 0.715E+02 -.821E+02   0.932E+02 -.713E+02 0.818E+02   0.159E+00 -.216E+00 0.291E+00
   -.932E+02 0.715E+02 -.820E+02   0.930E+02 -.713E+02 0.817E+02   0.133E+00 -.242E+00 0.270E+00
   -.933E+02 0.715E+02 -.819E+02   0.931E+02 -.713E+02 0.817E+02   0.165E+00 -.237E+00 0.289E+00
   0.154E+02 0.117E+03 0.819E+02   -.153E+02 -.116E+03 -.816E+02   -.136E+00 -.261E+00 -.317E+00
   -.109E+03 -.447E+02 0.821E+02   0.108E+03 0.447E+02 -.818E+02   0.295E+00 -.262E-01 -.276E+00
   0.155E+02 0.117E+03 0.819E+02   -.154E+02 -.116E+03 -.817E+02   -.159E+00 -.288E+00 -.306E+00
   0.157E+02 0.117E+03 0.820E+02   -.155E+02 -.116E+03 -.817E+02   -.155E+00 -.250E+00 -.261E+00
   -.109E+03 -.449E+02 0.821E+02   0.109E+03 0.449E+02 -.819E+02   0.323E+00 0.927E-02 -.317E+00
   0.936E+02 -.715E+02 0.822E+02   -.934E+02 0.713E+02 -.819E+02   -.212E+00 0.218E+00 -.271E+00
   -.109E+03 -.447E+02 0.819E+02   0.109E+03 0.447E+02 -.816E+02   0.340E+00 -.465E-01 -.280E+00
   -.149E+03 0.109E+02 -.216E+03   0.153E+03 -.372E+02 0.228E+03   -.421E+01 0.264E+02 -.121E+02
   -.149E+03 0.110E+02 -.216E+03   0.153E+03 -.373E+02 0.228E+03   -.422E+01 0.264E+02 -.121E+02
   0.651E+02 -.135E+03 -.216E+03   -.444E+02 0.152E+03 0.228E+03   -.207E+02 -.169E+02 -.120E+02
   -.836E+02 -.123E+03 0.216E+03   0.108E+03 0.114E+03 -.228E+03   -.249E+02 0.957E+01 0.121E+02
   0.149E+03 -.103E+02 0.216E+03   -.153E+03 0.366E+02 -.228E+03   0.413E+01 -.264E+02 0.121E+02
   0.647E+02 -.134E+03 -.216E+03   -.440E+02 0.151E+03 0.228E+03   -.207E+02 -.167E+02 -.120E+02
   -.841E+02 -.124E+03 0.217E+03   0.109E+03 0.114E+03 -.229E+03   -.250E+02 0.954E+01 0.121E+02
   0.655E+02 -.134E+03 -.216E+03   -.449E+02 0.151E+03 0.228E+03   -.208E+02 -.169E+02 -.121E+02
   0.149E+03 -.106E+02 0.217E+03   -.154E+03 0.369E+02 -.229E+03   0.418E+01 -.264E+02 0.121E+02
   0.149E+03 -.113E+02 0.216E+03   -.153E+03 0.377E+02 -.229E+03   0.424E+01 -.264E+02 0.121E+02
   -.149E+03 0.107E+02 -.217E+03   0.153E+03 -.370E+02 0.229E+03   -.416E+01 0.264E+02 -.121E+02
   -.838E+02 -.124E+03 0.216E+03   0.109E+03 0.114E+03 -.228E+03   -.249E+02 0.955E+01 0.121E+02
   0.837E+02 0.124E+03 -.216E+03   -.108E+03 -.114E+03 0.228E+03   0.249E+02 -.959E+01 -.121E+02
   -.660E+02 0.134E+03 0.216E+03   0.453E+02 -.151E+03 -.228E+03   0.208E+02 0.167E+02 0.121E+02
   0.837E+02 0.124E+03 -.216E+03   -.109E+03 -.114E+03 0.228E+03   0.249E+02 -.956E+01 -.121E+02
   -.652E+02 0.135E+03 0.216E+03   0.445E+02 -.151E+03 -.228E+03   0.207E+02 0.169E+02 0.120E+02
   0.836E+02 0.124E+03 -.216E+03   -.108E+03 -.114E+03 0.228E+03   0.249E+02 -.958E+01 -.121E+02
   -.650E+02 0.134E+03 0.216E+03   0.443E+02 -.151E+03 -.228E+03   0.207E+02 0.168E+02 0.120E+02
   -.209E+03 -.251E+03 0.201E+02   0.206E+03 0.278E+03 -.701E+01   0.372E+01 -.265E+02 -.131E+02
   -.210E+03 -.251E+03 0.201E+02   0.206E+03 0.277E+03 -.709E+01   0.379E+01 -.265E+02 -.130E+02
   0.322E+03 -.558E+02 0.198E+02   -.343E+03 0.394E+02 -.672E+01   0.210E+02 0.165E+02 -.130E+02
   -.113E+03 0.307E+03 0.198E+02   0.138E+03 -.317E+03 -.677E+01   -.248E+02 0.101E+02 -.130E+02
   -.210E+03 -.251E+03 0.203E+02   0.206E+03 0.278E+03 -.730E+01   0.376E+01 -.266E+02 -.130E+02
   0.322E+03 -.556E+02 0.202E+02   -.343E+03 0.391E+02 -.723E+01   0.211E+02 0.165E+02 -.130E+02
   -.112E+03 0.307E+03 0.198E+02   0.137E+03 -.317E+03 -.675E+01   -.248E+02 0.998E+01 -.131E+02
   0.322E+03 -.557E+02 0.203E+02   -.343E+03 0.393E+02 -.727E+01   0.211E+02 0.165E+02 -.130E+02
   -.114E+03 0.307E+03 0.206E+02   0.138E+03 -.317E+03 -.764E+01   -.249E+02 0.100E+02 -.129E+02
   0.113E+03 -.307E+03 -.204E+02   -.138E+03 0.317E+03 0.747E+01   0.249E+02 -.101E+02 0.130E+02
   -.322E+03 0.553E+02 -.204E+02   0.343E+03 -.388E+02 0.746E+01   -.211E+02 -.165E+02 0.130E+02
   0.113E+03 -.307E+03 -.199E+02   -.138E+03 0.317E+03 0.689E+01   0.248E+02 -.100E+02 0.130E+02
   0.113E+03 -.307E+03 -.204E+02   -.137E+03 0.316E+03 0.743E+01   0.248E+02 -.995E+01 0.130E+02
   -.322E+03 0.561E+02 -.199E+02   0.343E+03 -.397E+02 0.690E+01   -.211E+02 -.165E+02 0.130E+02
   -.322E+03 0.559E+02 -.203E+02   0.343E+03 -.394E+02 0.737E+01   -.211E+02 -.166E+02 0.130E+02
   0.210E+03 0.251E+03 -.200E+02   -.206E+03 -.278E+03 0.701E+01   -.369E+01 0.265E+02 0.131E+02
   0.209E+03 0.252E+03 -.204E+02   -.205E+03 -.278E+03 0.747E+01   -.378E+01 0.265E+02 0.129E+02
   0.209E+03 0.251E+03 -.192E+02   -.206E+03 -.277E+03 0.609E+01   -.364E+01 0.264E+02 0.131E+02
   0.605E+02 -.180E+03 -.290E+03   -.394E+02 0.188E+03 0.309E+03   -.212E+02 -.736E+01 -.192E+02
   0.604E+02 -.181E+03 -.290E+03   -.392E+02 0.188E+03 0.309E+03   -.212E+02 -.740E+01 -.191E+02
   0.127E+03 0.142E+03 -.289E+03   -.144E+03 -.128E+03 0.308E+03   0.170E+02 -.146E+02 -.191E+02
   -.601E+02 0.180E+03 0.290E+03   0.390E+02 -.187E+03 -.309E+03   0.212E+02 0.736E+01 0.192E+02
   -.125E+03 -.143E+03 0.289E+03   0.142E+03 0.128E+03 -.308E+03   -.170E+02 0.147E+02 0.191E+02
   0.126E+03 0.142E+03 -.289E+03   -.143E+03 -.127E+03 0.309E+03   0.170E+02 -.147E+02 -.191E+02
   -.601E+02 0.181E+03 0.289E+03   0.389E+02 -.189E+03 -.308E+03   0.212E+02 0.748E+01 0.191E+02
   0.126E+03 0.142E+03 -.290E+03   -.143E+03 -.128E+03 0.309E+03   0.170E+02 -.147E+02 -.192E+02
   -.126E+03 -.143E+03 0.289E+03   0.143E+03 0.129E+03 -.308E+03   -.171E+02 0.146E+02 0.191E+02
   -.126E+03 -.142E+03 0.289E+03   0.143E+03 0.128E+03 -.308E+03   -.170E+02 0.146E+02 0.191E+02
   0.606E+02 -.180E+03 -.289E+03   -.395E+02 0.187E+03 0.308E+03   -.212E+02 -.732E+01 -.191E+02
   -.598E+02 0.180E+03 0.289E+03   0.387E+02 -.188E+03 -.308E+03   0.212E+02 0.740E+01 0.192E+02
   0.186E+03 -.374E+02 0.290E+03   -.182E+03 0.594E+02 -.309E+03   -.422E+01 -.221E+02 0.192E+02
   -.187E+03 0.383E+02 -.289E+03   0.182E+03 -.603E+02 0.308E+03   0.415E+01 0.221E+02 -.191E+02
   0.186E+03 -.382E+02 0.290E+03   -.182E+03 0.602E+02 -.309E+03   -.422E+01 -.220E+02 0.192E+02
   0.187E+03 -.387E+02 0.290E+03   -.182E+03 0.607E+02 -.309E+03   -.415E+01 -.221E+02 0.191E+02
   -.186E+03 0.384E+02 -.290E+03   0.182E+03 -.604E+02 0.309E+03   0.415E+01 0.221E+02 -.192E+02
   -.186E+03 0.381E+02 -.290E+03   0.182E+03 -.601E+02 0.309E+03   0.421E+01 0.220E+02 -.191E+02
   0.159E+03 -.303E+03 -.693E+02   -.169E+03 0.322E+03 0.491E+02   0.103E+02 -.182E+02 0.202E+02
   0.159E+03 -.304E+03 -.699E+02   -.170E+03 0.322E+03 0.498E+02   0.104E+02 -.182E+02 0.202E+02
   0.183E+03 0.290E+03 -.689E+02   -.194E+03 -.308E+03 0.488E+02   0.106E+02 0.181E+02 0.202E+02
   -.343E+03 0.136E+02 -.697E+02   0.363E+03 -.138E+02 0.495E+02   -.210E+02 0.110E+00 0.202E+02
   0.184E+03 0.290E+03 -.694E+02   -.194E+03 -.308E+03 0.493E+02   0.107E+02 0.181E+02 0.202E+02
   0.183E+03 0.289E+03 -.697E+02   -.194E+03 -.307E+03 0.495E+02   0.106E+02 0.180E+02 0.202E+02
   -.342E+03 0.139E+02 -.696E+02   0.363E+03 -.141E+02 0.495E+02   -.209E+02 0.194E+00 0.202E+02
   -.342E+03 0.139E+02 -.695E+02   0.363E+03 -.140E+02 0.494E+02   -.209E+02 0.184E+00 0.202E+02
   0.159E+03 -.303E+03 -.694E+02   -.170E+03 0.321E+03 0.493E+02   0.104E+02 -.182E+02 0.202E+02
   0.343E+03 -.139E+02 0.695E+02   -.363E+03 0.142E+02 -.494E+02   0.209E+02 -.244E+00 -.202E+02
   -.159E+03 0.304E+03 0.695E+02   0.170E+03 -.322E+03 -.493E+02   -.103E+02 0.183E+02 -.202E+02
   0.342E+03 -.140E+02 0.695E+02   -.363E+03 0.142E+02 -.493E+02   0.209E+02 -.191E+00 -.202E+02
   0.342E+03 -.136E+02 0.697E+02   -.363E+03 0.137E+02 -.496E+02   0.209E+02 -.120E+00 -.202E+02
   -.159E+03 0.303E+03 0.698E+02   0.170E+03 -.321E+03 -.497E+02   -.104E+02 0.182E+02 -.202E+02
   -.159E+03 0.304E+03 0.691E+02   0.170E+03 -.322E+03 -.489E+02   -.104E+02 0.182E+02 -.202E+02
   -.183E+03 -.290E+03 0.700E+02   0.194E+03 0.308E+03 -.499E+02   -.106E+02 -.181E+02 -.202E+02
   -.183E+03 -.289E+03 0.696E+02   0.194E+03 0.307E+03 -.494E+02   -.106E+02 -.180E+02 -.202E+02
   -.183E+03 -.290E+03 0.695E+02   0.194E+03 0.308E+03 -.493E+02   -.106E+02 -.181E+02 -.202E+02
 -----------------------------------------------------------------------------------------------
   0.330E+00 -.727E-01 -.786E-01   -.597E-12 -.153E-11 -.341E-12   -.295E+00 0.529E-01 0.618E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -3.75116     11.89949     13.39707        -0.012508      0.008023      0.009934
     -1.53983      2.73396     13.39762         0.006920     -0.001755      0.009266
      5.29230      9.23145     13.39861         0.011962      0.004884     -0.006283
      8.42976      9.19814      1.53510         0.016769      0.023639     -0.006578
      1.59748      2.70182      1.53562         0.008701     -0.024591     -0.017906
     10.64137      0.03275      1.53479         0.006718      0.010223     -0.000439
     -1.59736      5.25362      8.42001        -0.008521     -0.008482      0.013388
      3.13854      7.92178      8.42074        -0.003648     -0.002984      0.027782
     10.02785      3.94413      3.44307        -0.007856      0.003107      0.015934
      5.29218      1.27628      3.44278         0.003802     -0.003845      0.002151
      1.54082      5.22124     11.48868        -0.005406      0.003996     -0.003562
      8.43028      1.24299      6.51082        -0.002287      0.026052     -0.008531
     -1.54111     10.68884      8.42065         0.003476      0.010828     -0.016188
      5.34885      6.71144      3.44398         0.015275     -0.014698      0.019090
      1.59759     10.65612     11.48825         0.015849     -0.001834      0.002110
     -3.13784      7.98875     11.48807         0.009166     -0.023648      0.008039
      8.48797      6.67943      6.51184        -0.006007     -0.030131     -0.017466
      3.75117      4.01095      6.51163         0.020607     -0.027586      0.001258
     -1.53284      2.73518      1.60835        -0.004495     -0.006281      0.045074
     -1.53275     10.69060     11.56207        -0.019973      0.007121      0.016265
     -1.60131      5.25920     11.56188        -0.027539      0.029678      0.021095
      5.28710      1.28198      6.58469        -0.040759     -0.060053     -0.001410
      5.28742      9.23675      1.60970         0.012420      0.033964      0.001297
      5.35620      6.71304      6.58697         0.003730      0.007100     -0.012626
     -3.13564      7.99408      8.34613        -0.014503      0.069609     -0.006527
      3.75411      4.01754      3.36955         0.015881     -0.024467     -0.023787
      3.13566      7.91508     11.56309         0.014791      0.046675     -0.000954
     10.02553      3.93750      6.58601        -0.014085      0.010656     -0.025886
     -3.75500     11.89256      1.60821         0.026735      0.005359      0.015427
      1.53354      5.21939      8.34714         0.021441     -0.011250     -0.044220
      1.60221     10.65023      8.34582        -0.013831     -0.000006      0.033357
      8.42350      1.24252      3.36953        -0.017433     -0.024766     -0.048252
      8.42355      9.19772     13.32361         0.008025     -0.001457      0.024227
      8.49190      6.67289      3.37006         0.022131      0.017527     -0.024498
     10.64554      0.03984     13.32307        -0.052151     -0.042159      0.027584
      1.60243      2.69593     13.32391         0.039661     -0.037312      0.018747
     11.81388      1.28495      1.84445         0.001132     -0.008162     -0.013806
     -1.96519      9.24047     11.79690         0.004796     -0.012631     -0.008813
     -0.12984      5.61077     11.79581         0.031454      0.014497     -0.004409
     -2.09744      6.89419      8.11170         0.028862     -0.020542      0.005049
      1.96782      6.66917      8.11190        -0.020096     -0.013506      0.014967
      6.75879      1.63048      6.81814         0.063521      0.019274     -0.001851
      4.79501     10.87280     13.08871         0.016367     -0.004388      0.002927
      6.76004      9.58732      1.84448        -0.032399      0.003414     -0.009957
     -4.92319     10.64806     13.08709        -0.023230     -0.014688      0.007995
      8.85543      2.69180      3.13411         0.015145      0.055266      0.010207
      4.92251      5.26323      6.82200         0.010436      0.001805     -0.004205
      4.79336      2.91734      3.13450         0.002345      0.009231      0.010023
      2.09590      9.01546     11.79732         0.005271     -0.034850     -0.011359
      0.12886     10.30121      8.11150         0.063460     -0.009410      0.009521
      8.98644      5.03800      6.82064        -0.000930     -0.005056     -0.009701
      0.13079      2.34469     13.08953        -0.017164     -0.013051      0.004362
      2.09707      1.06078      1.84392        -0.019264      0.004941     -0.008406
      7.01993      6.32309      3.13620        -0.025211     -0.013889      0.006349
     11.44339      3.68461      2.48389         0.004053      0.007631      0.023512
     -2.33648     11.63971     12.43721         0.022779      0.001805      0.016882
     -2.02087      4.08963     12.43749        -0.016387     -0.019342      0.045603
     11.24945      4.15731      7.46021         0.032488      0.008546      0.055281
      4.55356      7.66360      7.46168         0.034715     -0.006745      0.011038
      4.86564      0.11132      7.45948        -0.002288      0.009196      0.028048
      4.35898      8.13630     12.43893        -0.001996     -0.009478      0.024805
      4.86679      8.06652      2.48402        -0.014515     -0.006152      0.031120
      4.36051      0.18065      2.48121         0.012594      0.002990      0.038395
     -4.36012      7.77483      7.47185         0.000423      0.007697     -0.027986
      2.02248      3.86661     12.45011         0.012088      0.018883     -0.047813
      2.53027      3.79732      2.49494        -0.013773      0.008895     -0.030786
      2.53070     11.75056     12.44910         0.008717      0.013033     -0.022184
      8.91267      7.84301      2.49454         0.006470     -0.013441     -0.020664
      2.02340     11.82077      7.47131         0.009342     -0.019747     -0.025262
      2.33576      4.26910      7.47132        -0.014909      0.005099     -0.014235
     -4.55229      8.24784     12.44960         0.005445     -0.014447     -0.044511
      9.22515      0.29338      2.49335         0.020427     -0.022869     -0.039281
     -0.06461      2.87400      1.98237        -0.007191     -0.007907     -0.014424
     -0.06449     10.82973     11.93461        -0.004864     -0.007315     -0.007108
     -2.45674      6.46148     11.93415         0.014246      0.003020     -0.017077
      0.06531      5.08161      7.97341        -0.010097      0.014720      0.016710
      2.45675      9.44684      7.97441        -0.045201      0.046839      0.005306
      4.43388      2.48406      6.95787        -0.018937      0.055000     -0.006441
      6.95508      9.05717     12.95138        -0.003915      0.017228      0.012627
      4.43282     10.43922      1.98288         0.017158     -0.008821     -0.011434
      2.45849      1.49380     12.95065        -0.037878      0.032656      0.016057
      9.34651      5.47070      2.99726        -0.011833     -0.010204      0.008967
      6.82554      6.85090      6.95795        -0.032885     -0.008389     -0.005545
      6.95529      1.10343      2.99663        -0.029839      0.012638      0.019143
     -2.52090      9.33560      7.97283        -0.007481     -0.046351      0.015885
      2.52251      6.57409     11.93536        -0.024938     -0.016567     -0.005794
      4.36842      5.35784      2.99651         0.023654      0.026608      0.003475
     11.25802      1.38075     12.95136         0.032738      0.043073     -0.005631
     -4.36818     10.55183      1.98210        -0.030196     -0.019269     -0.009091
      9.41089      2.59691      6.95843        -0.024820     -0.016499     -0.006192
     -1.75462      3.11853      0.14599        -0.002884      0.013273     -0.033730
     -1.75574     11.07385     10.09920         0.000229      0.014516      0.016744
     -1.82270      4.87379     10.10002        -0.011835     -0.007007     -0.051011
      3.57995      7.91608     10.10027         0.001187     -0.007627      0.007035
      5.06433      0.89753      5.12208        -0.006174     -0.002608     -0.012718
      5.06609      8.85394      0.14653        -0.009222     -0.010863      0.005466
     -3.31298     11.89208      0.14514         0.008625     -0.003222     -0.009654
     10.46889      3.93731      5.12287         0.000435     -0.002846     -0.001707
      5.13342      7.09640      5.12375         0.000999      0.004294      0.001743
     -3.57892      7.99562      9.80896        -0.007506     -0.000662      0.003090
      1.75571      4.83465      9.80948        -0.000672     -0.004541      0.010775
      3.31188      4.01791      4.83209        -0.019549      0.003070      0.027981
     10.20288      0.03878     14.78662        -0.006169      0.005864     -0.013814
      8.64636      8.81487     14.78721        -0.007002     -0.000593     -0.023124
      8.64627      0.85842      4.83129         0.005689     -0.015036      0.048670
      1.82402     11.03532      9.80943         0.001073     -0.007154     -0.048659
      1.82408      3.07989     14.78708         0.003038      0.001481     -0.004627
      8.71419      7.05760      4.83232         0.008795      0.008256      0.020339
 -----------------------------------------------------------------------------------
    total drift:                                0.034500     -0.019850     -0.016774


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -996.20916533 eV

  energy  without entropy=     -996.20916533  energy(sigma->0) =     -996.20916533
 
 d Force = 0.3616043E-05[-0.216E-03, 0.223E-03]  d Energy = 0.1028214E-03-0.992E-04
 d Force =-0.2873921E+01[-0.287E+01,-0.288E+01]  d Ewald  =-0.2920965E+01 0.470E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.4736: real time      1.4776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.20809      0.08647     -0.02895
      0.08667      0.18749     -0.12008
     -0.02895     -0.12007      0.72705
  FORCES: max atom, RMS     0.072593    0.035659
  FORCE total and by dimension    0.370582    0.069609
  Stress total and by dimension    0.807813    0.727055


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0178: real time      0.0180
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      41304.41 KBytes
  max/ min on nodes  :       1539.89        910.86

    ORTHCH:  cpu time      0.1518: real time      0.1522
    POTLOK:  cpu time      1.4838: real time      1.4879
    EDDIAG:  cpu time      0.4946: real time      0.4958
    CHARGE:  cpu time      0.1339: real time      0.1342
     LOOP+:  cpu time    280.6156: real time    281.3530


--------------------------------------- Ionic step        8  -------------------------------------------




--------------------------------------- Iteration      8(   1)  ---------------------------------------


    POTLOK:  cpu time      0.4968: real time      0.4982
    SETDIJ:  cpu time      1.4178: real time      1.4214
    TRIAL :  cpu time      1.9172: real time      1.9226
    CORREC:  cpu time      2.3219: real time      2.3282
    CHARGE:  cpu time      0.1380: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      6.2985: real time      6.3159

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8421510E-01  (-0.6119548E-01)
 number of electron     719.9999651 magnetization       0.0000000
 augmentation part      132.7175017 magnetization       0.0000052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.82673990
  Ewald energy   TEWEN  =     -1462.77474702
  -Hartree energ DENC   =    -56065.84043647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.08135325
  PAW double counting   =     74477.00762884   -79794.41229913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17010.69833554
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.12495020 eV

  energy without entropy =     -996.12495020  energy(sigma->0) =     -996.12495020


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4695: real time      0.4707
    SETDIJ:  cpu time      1.0415: real time      1.0443
    TRIAL :  cpu time      1.7564: real time      1.7614
    CORREC:  cpu time      2.3008: real time      2.3071
    CHARGE:  cpu time      0.1355: real time      0.1358
    --------------------------------------------
      LOOP:  cpu time      5.7050: real time      5.7208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6068330E-01  (-0.1004351E-01)
 number of electron     719.9999650 magnetization      -0.0000000
 augmentation part      132.8893917 magnetization      -0.0000818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.82673990
  Ewald energy   TEWEN  =     -1462.77474702
  -Hartree energ DENC   =    -56075.16725145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.51984845
  PAW double counting   =     74466.64434724   -79777.87532683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17008.04438977
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.18563350 eV

  energy without entropy =     -996.18563350  energy(sigma->0) =     -996.18563350


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4668: real time      0.4681
    SETDIJ:  cpu time      1.0055: real time      1.0081
    TRIAL :  cpu time      1.8685: real time      1.8737
    CORREC:  cpu time      2.3467: real time      2.3531
    CHARGE:  cpu time      0.1366: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      5.8248: real time      5.8412

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1136280E-01  (-0.7996763E-02)
 number of electron     719.9999650 magnetization      -0.0000000
 augmentation part      132.8061800 magnetization       0.0000761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.82673990
  Ewald energy   TEWEN  =     -1462.77474702
  -Hartree energ DENC   =    -56073.92439486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.41691556
  PAW double counting   =     74463.70244898   -79782.89790963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17001.23119521
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.19699630 eV

  energy without entropy =     -996.19699630  energy(sigma->0) =     -996.19699630


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4773: real time      0.4787
    SETDIJ:  cpu time      0.9980: real time      1.0006
    TRIAL :  cpu time      1.7494: real time      1.7540
    CORREC:  cpu time      2.3135: real time      2.3201
    CHARGE:  cpu time      0.1358: real time      0.1361
    --------------------------------------------
      LOOP:  cpu time      5.6752: real time      5.6908

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7383268E-02  (-0.3229541E-02)
 number of electron     719.9999650 magnetization      -0.0000000
 augmentation part      132.7893808 magnetization      -0.0000358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.82673990
  Ewald energy   TEWEN  =     -1462.77474702
  -Hartree energ DENC   =    -56071.76406142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25758842
  PAW double counting   =     74469.48301251   -79785.64858730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.26947063
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20437956 eV

  energy without entropy =     -996.20437956  energy(sigma->0) =     -996.20437956


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4754: real time      0.4766
    SETDIJ:  cpu time      1.0022: real time      1.0049
    TRIAL :  cpu time      1.7718: real time      1.7769
    CORREC:  cpu time      2.3477: real time      2.3540
    CHARGE:  cpu time      0.1365: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      5.7349: real time      5.7509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3271875E-02  (-0.1489151E-02)
 number of electron     719.9999650 magnetization      -0.0000000
 augmentation part      132.8073241 magnetization      -0.0000231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.82673990
  Ewald energy   TEWEN  =     -1462.77474702
  -Hartree energ DENC   =    -56071.02840509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.21604845
  PAW double counting   =     74469.45934982   -79785.23713447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.35464900
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20765144 eV

  energy without entropy =     -996.20765144  energy(sigma->0) =     -996.20765144


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4666: real time      0.4677
    SETDIJ:  cpu time      1.0069: real time      1.0096
    TRIAL :  cpu time      1.7774: real time      1.7825
    CORREC:  cpu time      2.4217: real time      2.4283
    CHARGE:  cpu time      0.1534: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      5.8267: real time      5.8429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1714654E-02  (-0.5176021E-03)
 number of electron     719.9999650 magnetization      -0.0000000
 augmentation part      132.8020572 magnetization       0.0000374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.82673990
  Ewald energy   TEWEN  =     -1462.77474702
  -Hartree energ DENC   =    -56070.98555451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22753367
  PAW double counting   =     74466.94013183   -79783.47158159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.65703436
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20936609 eV

  energy without entropy =     -996.20936609  energy(sigma->0) =     -996.20936609


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4818: real time      0.4832
    SETDIJ:  cpu time      0.9984: real time      1.0011
    TRIAL :  cpu time      1.7895: real time      1.7946
    CORREC:  cpu time      2.3326: real time      2.3392
    CHARGE:  cpu time      0.1521: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      5.7552: real time      5.7719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4424796E-03  (-0.2615089E-03)
 number of electron     719.9999651 magnetization       0.0000000
 augmentation part      132.8016476 magnetization       0.0000360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.82673990
  Ewald energy   TEWEN  =     -1462.77474702
  -Hartree energ DENC   =    -56071.38768493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26025536
  PAW double counting   =     74465.51284942   -79781.65717892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.67518836
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20980857 eV

  energy without entropy =     -996.20980857  energy(sigma->0) =     -996.20980857


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4836: real time      0.4851
    SETDIJ:  cpu time      0.9990: real time      1.0016
    TRIAL :  cpu time      1.8141: real time      1.8193
    CORREC:  cpu time      2.3754: real time      2.3818
    CHARGE:  cpu time      0.1398: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      5.8127: real time      5.8314

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1802346E-03  (-0.1781615E-03)
 number of electron     719.9999650 magnetization       0.0000000
 augmentation part      132.8050283 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.82673990
  Ewald energy   TEWEN  =     -1462.77474702
  -Hartree energ DENC   =    -56071.79657294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.28822485
  PAW double counting   =     74465.01194120   -79781.08460853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.36611225
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20998881 eV

  energy without entropy =     -996.20998881  energy(sigma->0) =     -996.20998881


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5184: real time      0.5201
    SETDIJ:  cpu time      0.9998: real time      1.0024
    TRIAL :  cpu time      1.7894: real time      1.7942
    CORREC:  cpu time      2.3661: real time      2.3728
    CHARGE:  cpu time      0.1449: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      5.8195: real time      5.8362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1643014E-03  (-0.8495484E-04)
 number of electron     719.9999650 magnetization      -0.0000000
 augmentation part      132.8012822 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.82673990
  Ewald energy   TEWEN  =     -1462.77474702
  -Hartree energ DENC   =    -56071.86252132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.29272300
  PAW double counting   =     74465.23954148   -79781.48084960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.13618554
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21015311 eV

  energy without entropy =     -996.21015311  energy(sigma->0) =     -996.21015311


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5351: real time      0.5363
    SETDIJ:  cpu time      1.0427: real time      1.0454
    TRIAL :  cpu time      1.7937: real time      1.7989
    CORREC:  cpu time      2.3105: real time      2.3168
    CHARGE:  cpu time      0.1355: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time      5.8189: real time      5.8351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8066274E-04  (-0.7116383E-04)
 number of electron     719.9999651 magnetization      -0.0000000
 augmentation part      132.7986785 magnetization       0.0000258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.82673990
  Ewald energy   TEWEN  =     -1462.77474702
  -Hartree energ DENC   =    -56071.67661733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.28135764
  PAW double counting   =     74465.76452911   -79781.87183675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.44480530
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21023377 eV

  energy without entropy =     -996.21023377  energy(sigma->0) =     -996.21023377


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4749: real time      0.4760
    SETDIJ:  cpu time      1.0048: real time      1.0071
    TRIAL :  cpu time      1.9349: real time      1.9398
    CORREC:  cpu time      2.4792: real time      2.4854
    CHARGE:  cpu time      0.1364: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      6.0311: real time      6.0464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8319506E-04  (-0.3205599E-04)
 number of electron     719.9999650 magnetization       0.0000000
 augmentation part      132.7992436 magnetization      -0.0000048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.82673990
  Ewald energy   TEWEN  =     -1462.77474702
  -Hartree energ DENC   =    -56071.43964545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26749299
  PAW double counting   =     74466.26559673   -79782.32828717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.71261293
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21031697 eV

  energy without entropy =     -996.21031697  energy(sigma->0) =     -996.21031697


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4770: real time      0.4781
    SETDIJ:  cpu time      1.0094: real time      1.0118
    TRIAL :  cpu time      1.8162: real time      1.8207
    CORREC:  cpu time      2.3943: real time      2.4002
    CHARGE:  cpu time      0.1352: real time      0.1355
    --------------------------------------------
      LOOP:  cpu time      5.8329: real time      5.8475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5174767E-04  (-0.1153920E-04)
 number of electron     719.9999651 magnetization       0.0000000
 augmentation part      132.7989558 magnetization      -0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.82673990
  Ewald energy   TEWEN  =     -1462.77474702
  -Hartree energ DENC   =    -56071.35611085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26325576
  PAW double counting   =     74466.39041781   -79782.51336766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.73170264
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21036871 eV

  energy without entropy =     -996.21036871  energy(sigma->0) =     -996.21036871


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4632: real time      0.4644
    SETDIJ:  cpu time      0.9965: real time      0.9989
    TRIAL :  cpu time      1.7767: real time      1.7811
    CORREC:  cpu time      2.3895: real time      2.3954
    CHARGE:  cpu time      0.1457: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      5.7724: real time      5.7869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2913483E-05  (-0.9047377E-05)
 number of electron     719.9999651 magnetization       0.0000000
 augmentation part      132.7986787 magnetization       0.0000028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.82673990
  Ewald energy   TEWEN  =     -1462.77474702
  -Hartree energ DENC   =    -56071.40152602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26640491
  PAW double counting   =     74466.30202309   -79782.40005761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.71435485
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21037163 eV

  energy without entropy =     -996.21037163  energy(sigma->0) =     -996.21037163


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4746: real time      0.4758
    SETDIJ:  cpu time      1.0059: real time      1.0083
    TRIAL :  cpu time      1.8203: real time      1.8249
    CORREC:  cpu time      2.3474: real time      2.3533
    CHARGE:  cpu time      0.1353: real time      0.1356
    --------------------------------------------
      LOOP:  cpu time      5.7848: real time      5.7992

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4185407E-05  (-0.8473140E-05)
 number of electron     719.9999651 magnetization      -0.0000000
 augmentation part      132.7990248 magnetization       0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.82673990
  Ewald energy   TEWEN  =     -1462.77474702
  -Hartree energ DENC   =    -56071.46386930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.27039842
  PAW double counting   =     74466.19423799   -79782.26513635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.68313706
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21036744 eV

  energy without entropy =     -996.21036744  energy(sigma->0) =     -996.21036744


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4729: real time      0.4741
    SETDIJ:  cpu time      0.9950: real time      0.9974
    TRIAL :  cpu time      1.7313: real time      1.7357
    CORREC:  cpu time      2.3156: real time      2.3213
    CHARGE:  cpu time      0.1440: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time      5.6598: real time      5.6741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5259324E-05  (-0.4324458E-05)
 number of electron     719.9999651 magnetization      -0.0000000
 augmentation part      132.7989585 magnetization       0.0000062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.82673990
  Ewald energy   TEWEN  =     -1462.77474702
  -Hartree energ DENC   =    -56071.51214418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.27334504
  PAW double counting   =     74466.11112953   -79782.19524412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.62459782
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21037270 eV

  energy without entropy =     -996.21037270  energy(sigma->0) =     -996.21037270


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4931: real time      0.4943
    SETDIJ:  cpu time      1.0101: real time      1.0125
    TRIAL :  cpu time      1.8091: real time      1.8136
    CORREC:  cpu time      2.4096: real time      2.4155
    CHARGE:  cpu time      0.1487: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time      5.8719: real time      5.8863

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5714537E-07  (-0.2580200E-05)
 number of electron     719.9999651 magnetization       0.0000000
 augmentation part      132.7988515 magnetization       0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.82673990
  Ewald energy   TEWEN  =     -1462.77474702
  -Hartree energ DENC   =    -56071.54184784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.27515502
  PAW double counting   =     74466.05125729   -79782.12855607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.60351991
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21037264 eV

  energy without entropy =     -996.21037264  energy(sigma->0) =     -996.21037264


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4866: real time      0.4878
    SETDIJ:  cpu time      1.0036: real time      1.0060
    TRIAL :  cpu time      1.8418: real time      1.8465
    CORREC:  cpu time      1.8749: real time      1.8793
    CHARGE:  cpu time      0.1388: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      5.3470: real time      5.3601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1757653E-05  ( 0.7291251E-05)
 number of electron     719.9999651 magnetization      -0.0000000
 augmentation part      132.7989770 magnetization       0.0000042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.82673990
  Ewald energy   TEWEN  =     -1462.77474702
  -Hartree energ DENC   =    -56071.54600008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.27537741
  PAW double counting   =     74466.02602497   -79782.09857178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.60434379
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21037440 eV

  energy without entropy =     -996.21037440  energy(sigma->0) =     -996.21037440


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4675: real time      0.4686
    SETDIJ:  cpu time      1.0010: real time      1.0034
    TRIAL :  cpu time      1.7837: real time      1.7882
    CORREC:  cpu time      2.3422: real time      2.3480
    CHARGE:  cpu time      0.1417: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time      5.7370: real time      5.7515

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5571783E-05  (-0.1786239E-05)
 number of electron     719.9999651 magnetization       0.0000000
 augmentation part      132.7987945 magnetization       0.0000047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.82673990
  Ewald energy   TEWEN  =     -1462.77474702
  -Hartree energ DENC   =    -56071.55635718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.27592435
  PAW double counting   =     74466.00347882   -79782.08479744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.58576737
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21037997 eV

  energy without entropy =     -996.21037997  energy(sigma->0) =     -996.21037997


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4812: real time      0.4823
    SETDIJ:  cpu time      1.0018: real time      1.0042
    TRIAL :  cpu time      1.9165: real time      1.9253
    CORREC:  cpu time      1.8951: real time      1.9001
    CHARGE:  cpu time      0.1453: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      5.4407: real time      5.4589

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1148641E-05  ( 0.1328466E-05)
 number of electron     719.9999651 magnetization       0.0000000
 augmentation part      132.7988092 magnetization       0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.82673990
  Ewald energy   TEWEN  =     -1462.77474702
  -Hartree energ DENC   =    -56071.56192904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.27617848
  PAW double counting   =     74465.98723303   -79782.06034485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.58865760
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21038112 eV

  energy without entropy =     -996.21038112  energy(sigma->0) =     -996.21038112


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4818: real time      0.4832
    SETDIJ:  cpu time      1.0052: real time      1.0078
    TRIAL :  cpu time      1.8063: real time      1.8114
    CORREC:  cpu time      1.8963: real time      1.9013
    CHARGE:  cpu time      0.1361: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      5.3264: real time      5.3412

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1614171E-05  ( 0.9438966E-06)
 number of electron     719.9999651 magnetization       0.0000000
 augmentation part      132.7987556 magnetization       0.0000028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.82673990
  Ewald energy   TEWEN  =     -1462.77474702
  -Hartree energ DENC   =    -56071.56361531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.27622634
  PAW double counting   =     74465.98648765   -79782.06118171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.58543857
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21038274 eV

  energy without entropy =     -996.21038274  energy(sigma->0) =     -996.21038274


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  21)  ---------------------------------------


    POTLOK:  cpu time      0.5197: real time      0.5210
    SETDIJ:  cpu time      1.0119: real time      1.0146
    TRIAL :  cpu time      1.8134: real time      1.8187
    CORREC:  cpu time      1.8689: real time      1.8739
    CHARGE:  cpu time      0.1734: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time      5.3884: real time      5.4032

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2429035E-05  ( 0.1934363E-05)
 number of electron     719.9999651 magnetization       0.0000000
 augmentation part      132.7987109 magnetization       0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.82673990
  Ewald energy   TEWEN  =     -1462.77474702
  -Hartree energ DENC   =    -56071.56575355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.27628285
  PAW double counting   =     74465.98751539   -79782.06112157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.58444715
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21038517 eV

  energy without entropy =     -996.21038517  energy(sigma->0) =     -996.21038517


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  22)  ---------------------------------------


    POTLOK:  cpu time      0.5567: real time      0.5582
    SETDIJ:  cpu time      1.1395: real time      1.1425
    TRIAL :  cpu time      1.9244: real time      1.9298
    CORREC:  cpu time      1.8645: real time      1.8695
    CHARGE:  cpu time      0.1353: real time      0.1356
    --------------------------------------------
      LOOP:  cpu time      5.6211: real time      5.6367

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6364426E-06  ( 0.1524426E-05)
 number of electron     719.9999651 magnetization       0.0000000
 augmentation part      132.7986678 magnetization       0.0000039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.82673990
  Ewald energy   TEWEN  =     -1462.77474702
  -Hartree energ DENC   =    -56071.56711487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.27636045
  PAW double counting   =     74465.98976990   -79782.06234571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.58419444
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21038580 eV

  energy without entropy =     -996.21038580  energy(sigma->0) =     -996.21038580


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4624: real time      0.4635
    SETDIJ:  cpu time      1.0043: real time      1.0070
    TRIAL :  cpu time      1.8362: real time      1.8415
    CORREC:  cpu time      1.9391: real time      1.9443
    CHARGE:  cpu time      0.1348: real time      0.1351
    --------------------------------------------
      LOOP:  cpu time      5.3777: real time      5.3925

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9528012E-06  ( 0.1050990E-06)
 number of electron     719.9999651 magnetization       0.0000000
 augmentation part      132.7987179 magnetization       0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.82673990
  Ewald energy   TEWEN  =     -1462.77474702
  -Hartree energ DENC   =    -56071.56768501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.27639211
  PAW double counting   =     74465.99245971   -79782.06395609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.58473632
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21038675 eV

  energy without entropy =     -996.21038675  energy(sigma->0) =     -996.21038675


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4829: real time      0.4843
    SETDIJ:  cpu time      1.0109: real time      1.0136
    TRIAL :  cpu time      1.8739: real time      1.8789
    CORREC:  cpu time      2.3507: real time      2.3573
    CHARGE:  cpu time      0.1356: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time      5.8548: real time      5.8712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8016505E-06  (-0.1514669E-06)
 number of electron     719.9999651 magnetization       0.0000000
 augmentation part      132.7986951 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.82673990
  Ewald energy   TEWEN  =     -1462.77474702
  -Hartree energ DENC   =    -56071.56732044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.27637066
  PAW double counting   =     74465.99164804   -79782.06554928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.58267540
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21038756 eV

  energy without entropy =     -996.21038756  energy(sigma->0) =     -996.21038756


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4661: real time      0.4672
    SETDIJ:  cpu time      0.9960: real time      0.9986
    TRIAL :  cpu time      1.7419: real time      1.7470
    CORREC:  cpu time      2.2925: real time      2.2987
    EDDIAG:  cpu time      0.4794: real time      0.4809
    CHARGE:  cpu time      0.1342: real time      0.1345
    --------------------------------------------
      LOOP:  cpu time      6.1110: real time      6.1282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2172601E-07  (-0.5989623E-07)
 number of electron     719.9999651 magnetization       0.0000000
 augmentation part      132.7986723 magnetization       0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.82673990
  Ewald energy   TEWEN  =     -1462.77474702
  -Hartree energ DENC   =    -56071.56736785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.27637086
  PAW double counting   =     74465.99308271   -79782.06622041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.58339175
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21038758 eV

  energy without entropy =     -996.21038758  energy(sigma->0) =     -996.21038758


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.2203


 average (electrostatic) potential at core
  the test charge radii are     0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1-105.8492       2-105.8464       3-105.8489       4-105.8504       5-105.8473
       6-105.8503       7-105.8466       8-105.8465       9-105.8488      10-105.8498
      11-105.8458      12-105.8477      13-105.8508      14-105.8481      15-105.8492
      16-105.8488      17-105.8472      18-105.8471      19 -85.0011      20 -85.0052
      21 -84.9979      22 -84.9991      23 -85.0041      24 -85.0028      25 -85.0030
      26 -85.0001      27 -85.0029      28 -84.9980      29 -85.0006      30 -85.0018
      31 -85.0075      32 -84.9987      33 -85.0031      34 -85.0015      35 -85.0012
      36 -85.0007      37-125.3014      38-125.3007      39-125.2975      40-125.3037
      41-125.3038      42-125.2988      43-125.2992      44-125.3048      45-125.3031
      46-125.2999      47-125.3013      48-125.3031      49-125.3018      50-125.3076
      51-125.2987      52-125.2999      53-125.3024      54-125.3019      55-125.2367
      56-125.2427      57-125.2367      58-125.2317      59-125.2383      60-125.2385
      61-125.2386      62-125.2386      63-125.2353      64-125.2397      65-125.2348
      66-125.2391      67-125.2413      68-125.2391      69-125.2397      70-125.2357
      71-125.2364      72-125.2374      73-125.2513      74-125.2557      75-125.2499
      76-125.2503      77-125.2546      78-125.2484      79-125.2525      80-125.2526
      81-125.2525      82-125.2531      83-125.2526      84-125.2512      85-125.2525
      86-125.2524      87-125.2487      88-125.2486      89-125.2519      90-125.2491
      91-125.2886      92-125.2941      93-125.2844      94-125.2897      95-125.2865
      96-125.2901      97-125.2885      98-125.2850      99-125.2863     100-125.2891
     101-125.2890     102-125.2874     103-125.2880     104-125.2899     105-125.2885
     106-125.2902     107-125.2870     108-125.2873
 
 
 
 E-fermi :  -2.7247     XC(G=0):  -6.1701     alpha+bet : -5.8229

 Fermi energy:        -2.7246589667

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -106.6754      1.00000
      2    -106.6752      1.00000
      3    -106.6752      1.00000
      4    -106.6745      1.00000
      5    -106.6740      1.00000
      6    -106.6739      1.00000
      7    -106.6737      1.00000
      8    -106.6736      1.00000
      9    -106.6735      1.00000
     10    -106.6727      1.00000
     11    -106.6725      1.00000
     12    -106.6722      1.00000
     13    -106.6721      1.00000
     14    -106.6720      1.00000
     15    -106.6713      1.00000
     16    -106.6712      1.00000
     17    -106.6711      1.00000
     18    -106.6707      1.00000
     19     -66.4175      1.00000
     20     -66.4172      1.00000
     21     -66.4171      1.00000
     22     -66.4164      1.00000
     23     -66.4159      1.00000
     24     -66.4159      1.00000
     25     -66.4157      1.00000
     26     -66.4155      1.00000
     27     -66.4154      1.00000
     28     -66.4148      1.00000
     29     -66.4146      1.00000
     30     -66.4141      1.00000
     31     -66.4140      1.00000
     32     -66.4140      1.00000
     33     -66.4133      1.00000
     34     -66.4131      1.00000
     35     -66.4131      1.00000
     36     -66.4127      1.00000
     37     -66.4045      1.00000
     38     -66.4043      1.00000
     39     -66.4043      1.00000
     40     -66.4036      1.00000
     41     -66.4031      1.00000
     42     -66.4029      1.00000
     43     -66.4028      1.00000
     44     -66.4027      1.00000
     45     -66.4026      1.00000
     46     -66.4018      1.00000
     47     -66.4016      1.00000
     48     -66.4013      1.00000
     49     -66.4012      1.00000
     50     -66.4011      1.00000
     51     -66.4006      1.00000
     52     -66.4004      1.00000
     53     -66.4002      1.00000
     54     -66.3997      1.00000
     55     -66.3914      1.00000
     56     -66.3912      1.00000
     57     -66.3911      1.00000
     58     -66.3905      1.00000
     59     -66.3900      1.00000
     60     -66.3898      1.00000
     61     -66.3896      1.00000
     62     -66.3895      1.00000
     63     -66.3894      1.00000
     64     -66.3887      1.00000
     65     -66.3884      1.00000
     66     -66.3881      1.00000
     67     -66.3880      1.00000
     68     -66.3879      1.00000
     69     -66.3872      1.00000
     70     -66.3871      1.00000
     71     -66.3870      1.00000
     72     -66.3866      1.00000
     73     -24.4372      1.00000
     74     -24.3447      1.00000
     75     -24.3431      1.00000
     76     -24.3121      1.00000
     77     -24.3117      1.00000
     78     -24.3114      1.00000
     79     -24.3107      1.00000
     80     -24.2476      1.00000
     81     -24.2473      1.00000
     82     -24.2209      1.00000
     83     -24.2205      1.00000
     84     -24.2061      1.00000
     85     -24.2044      1.00000
     86     -24.1948      1.00000
     87     -24.1946      1.00000
     88     -24.1942      1.00000
     89     -24.1940      1.00000
     90     -24.1738      1.00000
     91     -22.1218      1.00000
     92     -22.1213      1.00000
     93     -22.1205      1.00000
     94     -22.1202      1.00000
     95     -22.1198      1.00000
     96     -22.1190      1.00000
     97     -22.1132      1.00000
     98     -22.1004      1.00000
     99     -22.0998      1.00000
    100     -22.0621      1.00000
    101     -22.0619      1.00000
    102     -21.9738      1.00000
    103     -21.9728      1.00000
    104     -21.9726      1.00000
    105     -21.9721      1.00000
    106     -21.8955      1.00000
    107     -21.8943      1.00000
    108     -21.7685      1.00000
    109     -21.7672      1.00000
    110     -21.7671      1.00000
    111     -21.7514      1.00000
    112     -21.7509      1.00000
    113     -21.7504      1.00000
    114     -21.7497      1.00000
    115     -21.7494      1.00000
    116     -21.7486      1.00000
    117     -21.7483      1.00000
    118     -21.7451      1.00000
    119     -21.7383      1.00000
    120     -21.7378      1.00000
    121     -21.7370      1.00000
    122     -21.7365      1.00000
    123     -21.7341      1.00000
    124     -21.7336      1.00000
    125     -21.7333      1.00000
    126     -21.7332      1.00000
    127     -21.7324      1.00000
    128     -21.7321      1.00000
    129     -21.7309      1.00000
    130     -21.7306      1.00000
    131     -21.7300      1.00000
    132     -21.7254      1.00000
    133     -21.7247      1.00000
    134     -21.7243      1.00000
    135     -21.7237      1.00000
    136     -21.7212      1.00000
    137     -21.7208      1.00000
    138     -21.7182      1.00000
    139     -21.7176      1.00000
    140     -21.7173      1.00000
    141     -21.7156      1.00000
    142     -21.7153      1.00000
    143     -21.7149      1.00000
    144     -21.7143      1.00000
    145     -12.6323      1.00000
    146     -12.1586      1.00000
    147     -12.1576      1.00000
    148     -11.9288      1.00000
    149     -11.9283      1.00000
    150     -11.9279      1.00000
    151     -11.9264      1.00000
    152     -11.6545      1.00000
    153     -11.6542      1.00000
    154     -11.3985      1.00000
    155     -11.3969      1.00000
    156     -11.3788      1.00000
    157     -11.3780      1.00000
    158     -11.3772      1.00000
    159     -11.3770      1.00000
    160     -11.3402      1.00000
    161     -11.3383      1.00000
    162     -11.3376      1.00000
    163     -10.2333      1.00000
    164     -10.0323      1.00000
    165     -10.0319      1.00000
    166     -10.0313      1.00000
    167     -10.0310      1.00000
    168      -9.9949      1.00000
    169      -9.9940      1.00000
    170      -9.7848      1.00000
    171      -9.7840      1.00000
    172      -9.6076      1.00000
    173      -9.6073      1.00000
    174      -9.1717      1.00000
    175      -9.1708      1.00000
    176      -9.1706      1.00000
    177      -9.1696      1.00000
    178      -9.0856      1.00000
    179      -9.0849      1.00000
    180      -8.9604      1.00000
    181      -8.9598      1.00000
    182      -8.9594      1.00000
    183      -8.9592      1.00000
    184      -8.9266      1.00000
    185      -8.8733      1.00000
    186      -8.8728      1.00000
    187      -8.8225      1.00000
    188      -8.8218      1.00000
    189      -8.7804      1.00000
    190      -8.7794      1.00000
    191      -8.7788      1.00000
    192      -8.7784      1.00000
    193      -8.7777      1.00000
    194      -8.7775      1.00000
    195      -8.6396      1.00000
    196      -8.5921      1.00000
    197      -8.5917      1.00000
    198      -8.5813      1.00000
    199      -8.5806      1.00000
    200      -8.5800      1.00000
    201      -8.5794      1.00000
    202      -8.5392      1.00000
    203      -8.5244      1.00000
    204      -8.5241      1.00000
    205      -8.4862      1.00000
    206      -8.4851      1.00000
    207      -8.4820      1.00000
    208      -8.4815      1.00000
    209      -8.4274      1.00000
    210      -8.2674      1.00000
    211      -8.2667      1.00000
    212      -8.2659      1.00000
    213      -8.2649      1.00000
    214      -8.1221      1.00000
    215      -8.1218      1.00000
    216      -8.0529      1.00000
    217      -6.4650      1.00000
    218      -6.4644      1.00000
    219      -6.4535      1.00000
    220      -6.4208      1.00000
    221      -6.4204      1.00000
    222      -6.3928      1.00000
    223      -6.3925      1.00000
    224      -6.3922      1.00000
    225      -6.3918      1.00000
    226      -6.3533      1.00000
    227      -6.3525      1.00000
    228      -6.3269      1.00000
    229      -6.3265      1.00000
    230      -6.2759      1.00000
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    233      -6.2451      1.00000
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    235      -6.1880      1.00000
    236      -6.1233      1.00000
    237      -6.1230      1.00000
    238      -6.1227      1.00000
    239      -6.1220      1.00000
    240      -6.0200      1.00000
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    242      -6.0155      1.00000
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    255      -5.4271      1.00000
    256      -5.4269      1.00000
    257      -5.4265      1.00000
    258      -5.3780      1.00000
    259      -5.3774      1.00000
    260      -5.2295      1.00000
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    262      -5.2195      1.00000
    263      -5.1903      1.00000
    264      -5.1899      1.00000
    265      -5.1898      1.00000
    266      -5.1894      1.00000
    267      -5.1561      1.00000
    268      -5.1558      1.00000
    269      -5.1203      1.00000
    270      -5.1200      1.00000
    271      -5.1193      1.00000
    272      -5.1186      1.00000
    273      -5.0945      1.00000
    274      -5.0856      1.00000
    275      -5.0849      1.00000
    276      -5.0848      1.00000
    277      -5.0840      1.00000
    278      -5.0793      1.00000
    279      -5.0788      1.00000
    280      -5.0740      1.00000
    281      -5.0731      1.00000
    282      -5.0518      1.00000
    283      -5.0512      1.00000
    284      -5.0484      1.00000
    285      -5.0483      1.00000
    286      -5.0480      1.00000
    287      -5.0474      1.00000
    288      -5.0032      1.00000
    289      -5.0028      1.00000
    290      -4.9979      1.00000
    291      -4.9977      1.00000
    292      -4.9973      1.00000
    293      -4.9969      1.00000
    294      -4.9890      1.00000
    295      -4.9477      1.00000
    296      -4.9475      1.00000
    297      -4.9310      1.00000
    298      -4.9265      1.00000
    299      -4.9259      1.00000
    300      -4.8696      1.00000
    301      -4.8694      1.00000
    302      -4.8343      1.00000
    303      -4.8337      1.00000
    304      -4.8334      1.00000
    305      -4.8328      1.00000
    306      -4.7445      1.00000
    307      -4.0235      1.00000
    308      -4.0229      1.00000
    309      -4.0228      1.00000
    310      -4.0221      1.00000
    311      -4.0078      1.00000
    312      -4.0077      1.00000
    313      -3.9882      1.00000
    314      -3.9784      1.00000
    315      -3.9776      1.00000
    316      -3.9535      1.00000
    317      -3.9527      1.00000
    318      -3.9219      1.00000
    319      -3.9208      1.00000
    320      -3.9203      1.00000
    321      -3.9199      1.00000
    322      -3.9189      1.00000
    323      -3.9182      1.00000
    324      -3.8969      1.00000
    325      -3.8629      1.00000
    326      -3.8623      1.00000
    327      -3.8616      1.00000
    328      -3.8375      1.00000
    329      -3.8372      1.00000
    330      -3.8228      1.00000
    331      -3.8223      1.00000
    332      -3.8220      1.00000
    333      -3.8216      1.00000
    334      -3.6541      1.00000
    335      -3.4802      1.00000
    336      -3.4794      1.00000
    337      -3.4793      1.00000
    338      -3.4788      1.00000
    339      -3.4646      1.00000
    340      -3.4642      1.00000
    341      -3.3618      1.00000
    342      -3.3612      1.00000
    343      -3.3608      1.00000
    344      -3.3605      1.00000
    345      -3.2916      1.00000
    346      -3.2913      1.00000
    347      -3.2780      1.00000
    348      -3.2772      1.00000
    349      -3.2766      1.00000
    350      -3.2764      1.00000
    351      -3.2650      1.00000
    352      -3.2646      1.00000
    353      -3.1623      1.00000
    354      -3.1617      1.00000
    355      -3.1614      1.00000
    356      -3.1559      1.00000
    357      -3.1557      1.00000
    358      -3.1431      1.00000
    359      -3.1398      1.00000
    360      -3.1391      1.00000
    361       3.3012      0.00000
    362       4.0572      0.00000
    363       4.0587      0.00000
    364       4.7040      0.00000
    365       4.7042      0.00000
    366       4.7047      0.00000
    367       4.7052      0.00000
    368       4.9261      0.00000
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    370       5.1485      0.00000
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    380       5.5960      0.00000
    381       5.6329      0.00000
    382       6.3368      0.00000
    383       6.3375      0.00000
    384       6.3643      0.00000
    385       6.3664      0.00000
    386       6.4112      0.00000
    387       6.4290      0.00000
    388       6.6944      0.00000
    389       6.6947      0.00000
    390       6.7134      0.00000
    391       6.7162      0.00000
    392       6.7616      0.00000
    393       6.7628      0.00000
    394       6.7632      0.00000
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    489       9.1621      0.00000
    490       9.2225      0.00000
 Fermi energy:        -2.7246589667

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -106.6754      1.00000
      2    -106.6752      1.00000
      3    -106.6752      1.00000
      4    -106.6745      1.00000
      5    -106.6740      1.00000
      6    -106.6739      1.00000
      7    -106.6737      1.00000
      8    -106.6736      1.00000
      9    -106.6735      1.00000
     10    -106.6727      1.00000
     11    -106.6725      1.00000
     12    -106.6722      1.00000
     13    -106.6721      1.00000
     14    -106.6720      1.00000
     15    -106.6713      1.00000
     16    -106.6712      1.00000
     17    -106.6711      1.00000
     18    -106.6707      1.00000
     19     -66.4175      1.00000
     20     -66.4172      1.00000
     21     -66.4171      1.00000
     22     -66.4164      1.00000
     23     -66.4159      1.00000
     24     -66.4159      1.00000
     25     -66.4157      1.00000
     26     -66.4155      1.00000
     27     -66.4154      1.00000
     28     -66.4148      1.00000
     29     -66.4146      1.00000
     30     -66.4141      1.00000
     31     -66.4140      1.00000
     32     -66.4139      1.00000
     33     -66.4133      1.00000
     34     -66.4131      1.00000
     35     -66.4131      1.00000
     36     -66.4127      1.00000
     37     -66.4045      1.00000
     38     -66.4043      1.00000
     39     -66.4043      1.00000
     40     -66.4036      1.00000
     41     -66.4031      1.00000
     42     -66.4029      1.00000
     43     -66.4028      1.00000
     44     -66.4027      1.00000
     45     -66.4026      1.00000
     46     -66.4018      1.00000
     47     -66.4016      1.00000
     48     -66.4013      1.00000
     49     -66.4012      1.00000
     50     -66.4011      1.00000
     51     -66.4006      1.00000
     52     -66.4004      1.00000
     53     -66.4002      1.00000
     54     -66.3997      1.00000
     55     -66.3914      1.00000
     56     -66.3912      1.00000
     57     -66.3911      1.00000
     58     -66.3905      1.00000
     59     -66.3900      1.00000
     60     -66.3898      1.00000
     61     -66.3896      1.00000
     62     -66.3895      1.00000
     63     -66.3894      1.00000
     64     -66.3887      1.00000
     65     -66.3884      1.00000
     66     -66.3881      1.00000
     67     -66.3880      1.00000
     68     -66.3879      1.00000
     69     -66.3872      1.00000
     70     -66.3871      1.00000
     71     -66.3870      1.00000
     72     -66.3866      1.00000
     73     -24.4372      1.00000
     74     -24.3447      1.00000
     75     -24.3431      1.00000
     76     -24.3121      1.00000
     77     -24.3117      1.00000
     78     -24.3114      1.00000
     79     -24.3107      1.00000
     80     -24.2476      1.00000
     81     -24.2473      1.00000
     82     -24.2209      1.00000
     83     -24.2205      1.00000
     84     -24.2061      1.00000
     85     -24.2044      1.00000
     86     -24.1948      1.00000
     87     -24.1946      1.00000
     88     -24.1942      1.00000
     89     -24.1940      1.00000
     90     -24.1738      1.00000
     91     -22.1218      1.00000
     92     -22.1213      1.00000
     93     -22.1205      1.00000
     94     -22.1202      1.00000
     95     -22.1198      1.00000
     96     -22.1190      1.00000
     97     -22.1132      1.00000
     98     -22.1004      1.00000
     99     -22.0998      1.00000
    100     -22.0621      1.00000
    101     -22.0619      1.00000
    102     -21.9738      1.00000
    103     -21.9728      1.00000
    104     -21.9726      1.00000
    105     -21.9721      1.00000
    106     -21.8955      1.00000
    107     -21.8943      1.00000
    108     -21.7685      1.00000
    109     -21.7672      1.00000
    110     -21.7671      1.00000
    111     -21.7514      1.00000
    112     -21.7509      1.00000
    113     -21.7504      1.00000
    114     -21.7497      1.00000
    115     -21.7494      1.00000
    116     -21.7486      1.00000
    117     -21.7483      1.00000
    118     -21.7451      1.00000
    119     -21.7383      1.00000
    120     -21.7378      1.00000
    121     -21.7370      1.00000
    122     -21.7365      1.00000
    123     -21.7341      1.00000
    124     -21.7336      1.00000
    125     -21.7333      1.00000
    126     -21.7332      1.00000
    127     -21.7324      1.00000
    128     -21.7321      1.00000
    129     -21.7309      1.00000
    130     -21.7306      1.00000
    131     -21.7300      1.00000
    132     -21.7254      1.00000
    133     -21.7247      1.00000
    134     -21.7243      1.00000
    135     -21.7237      1.00000
    136     -21.7212      1.00000
    137     -21.7208      1.00000
    138     -21.7182      1.00000
    139     -21.7176      1.00000
    140     -21.7173      1.00000
    141     -21.7156      1.00000
    142     -21.7153      1.00000
    143     -21.7149      1.00000
    144     -21.7143      1.00000
    145     -12.6323      1.00000
    146     -12.1586      1.00000
    147     -12.1576      1.00000
    148     -11.9288      1.00000
    149     -11.9283      1.00000
    150     -11.9279      1.00000
    151     -11.9264      1.00000
    152     -11.6545      1.00000
    153     -11.6542      1.00000
    154     -11.3985      1.00000
    155     -11.3969      1.00000
    156     -11.3788      1.00000
    157     -11.3780      1.00000
    158     -11.3772      1.00000
    159     -11.3770      1.00000
    160     -11.3402      1.00000
    161     -11.3383      1.00000
    162     -11.3376      1.00000
    163     -10.2333      1.00000
    164     -10.0323      1.00000
    165     -10.0319      1.00000
    166     -10.0313      1.00000
    167     -10.0310      1.00000
    168      -9.9949      1.00000
    169      -9.9940      1.00000
    170      -9.7848      1.00000
    171      -9.7840      1.00000
    172      -9.6076      1.00000
    173      -9.6073      1.00000
    174      -9.1717      1.00000
    175      -9.1708      1.00000
    176      -9.1706      1.00000
    177      -9.1696      1.00000
    178      -9.0856      1.00000
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    180      -8.9604      1.00000
    181      -8.9598      1.00000
    182      -8.9594      1.00000
    183      -8.9592      1.00000
    184      -8.9266      1.00000
    185      -8.8733      1.00000
    186      -8.8728      1.00000
    187      -8.8225      1.00000
    188      -8.8218      1.00000
    189      -8.7804      1.00000
    190      -8.7794      1.00000
    191      -8.7788      1.00000
    192      -8.7784      1.00000
    193      -8.7777      1.00000
    194      -8.7775      1.00000
    195      -8.6396      1.00000
    196      -8.5921      1.00000
    197      -8.5917      1.00000
    198      -8.5813      1.00000
    199      -8.5806      1.00000
    200      -8.5800      1.00000
    201      -8.5794      1.00000
    202      -8.5392      1.00000
    203      -8.5244      1.00000
    204      -8.5241      1.00000
    205      -8.4862      1.00000
    206      -8.4851      1.00000
    207      -8.4820      1.00000
    208      -8.4815      1.00000
    209      -8.4274      1.00000
    210      -8.2674      1.00000
    211      -8.2667      1.00000
    212      -8.2659      1.00000
    213      -8.2649      1.00000
    214      -8.1221      1.00000
    215      -8.1218      1.00000
    216      -8.0529      1.00000
    217      -6.4650      1.00000
    218      -6.4644      1.00000
    219      -6.4535      1.00000
    220      -6.4208      1.00000
    221      -6.4204      1.00000
    222      -6.3928      1.00000
    223      -6.3925      1.00000
    224      -6.3922      1.00000
    225      -6.3918      1.00000
    226      -6.3533      1.00000
    227      -6.3525      1.00000
    228      -6.3269      1.00000
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    230      -6.2759      1.00000
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    235      -6.1880      1.00000
    236      -6.1233      1.00000
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    238      -6.1227      1.00000
    239      -6.1220      1.00000
    240      -6.0200      1.00000
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    242      -6.0155      1.00000
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    244      -5.6520      1.00000
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    256      -5.4269      1.00000
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    258      -5.3780      1.00000
    259      -5.3774      1.00000
    260      -5.2295      1.00000
    261      -5.2285      1.00000
    262      -5.2195      1.00000
    263      -5.1903      1.00000
    264      -5.1899      1.00000
    265      -5.1898      1.00000
    266      -5.1894      1.00000
    267      -5.1561      1.00000
    268      -5.1558      1.00000
    269      -5.1203      1.00000
    270      -5.1200      1.00000
    271      -5.1193      1.00000
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    300      -4.8696      1.00000
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    315      -3.9776      1.00000
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    467       8.6582      0.00000
    468       8.6596      0.00000
    469       8.7665      0.00000
    470       8.7667      0.00000
    471       8.7673      0.00000
    472       8.7695      0.00000
    473       8.7785      0.00000
    474       8.7802      0.00000
    475       8.9044      0.00000
    476       8.9052      0.00000
    477       8.9282      0.00000
    478       8.9295      0.00000
    479       8.9382      0.00000
    480       8.9398      0.00000
    481       9.0007      0.00000
    482       9.0233      0.00000
    483       9.0452      0.00000
    484       9.0461      0.00000
    485       9.0490      0.00000
    486       9.0540      0.00000
    487       9.0801      0.00000
    488       9.1202      0.00000
    489       9.1359      0.00000
    490       9.2182      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-68.708  69.202  19.255  -0.009   0.006  -0.006   0.009  -0.006
 69.202 -69.736 -18.934   0.009  -0.006   0.006  -0.009   0.006
 19.255 -18.934   6.186   0.002  -0.001   0.001  -0.002   0.001
 -0.009   0.009   0.002 -66.411   0.002  -0.005  67.089  -0.002
  0.006  -0.006  -0.001   0.002 -66.414  -0.006  -0.002  67.091
 -0.006   0.006   0.001  -0.005  -0.006 -66.419   0.005   0.006
  0.009  -0.009  -0.002  67.089  -0.002   0.005 -68.051   0.002
 -0.006   0.006   0.001  -0.002  67.091   0.006   0.002 -68.053
  0.006  -0.006  -0.001   0.005   0.006  67.096  -0.004  -0.006
  0.002  -0.002   0.000   4.199  -0.000   0.000  -4.226   0.000
 -0.001   0.001  -0.000  -0.000   4.199   0.001   0.000  -4.227
  0.001  -0.001   0.000   0.000   0.001   4.200  -0.000  -0.001
 -0.001   0.002   0.004  -0.003   0.000  -0.002   0.007  -0.001
  0.000  -0.001  -0.001   0.000  -0.001   0.000   0.001   0.002
  0.000  -0.000  -0.001   0.001   0.003   0.002  -0.000  -0.006
 -0.001   0.002   0.005   0.000   0.001  -0.001  -0.001  -0.003
 -0.001   0.001   0.003   0.000  -0.000   0.000   0.001   0.001
  0.003  -0.003  -0.003   0.020  -0.002   0.012  -0.022   0.003
 -0.002   0.002   0.001   0.004   0.005  -0.002  -0.005  -0.005
 -0.001   0.001   0.000  -0.002  -0.019  -0.012   0.002   0.021
  0.005  -0.005  -0.004  -0.002  -0.009   0.008   0.003   0.010
  0.003  -0.003  -0.003   0.003   0.002  -0.008  -0.004  -0.002
 pseudopotential strength for first ion, spin component:           2
-68.708  69.202  19.255  -0.009   0.006  -0.006   0.009  -0.006
 69.202 -69.736 -18.934   0.009  -0.006   0.006  -0.009   0.006
 19.255 -18.934   6.186   0.002  -0.001   0.001  -0.002   0.001
 -0.009   0.009   0.002 -66.411   0.002  -0.005  67.089  -0.002
  0.006  -0.006  -0.001   0.002 -66.414  -0.006  -0.002  67.091
 -0.006   0.006   0.001  -0.005  -0.006 -66.419   0.005   0.006
  0.009  -0.009  -0.002  67.089  -0.002   0.005 -68.051   0.002
 -0.006   0.006   0.001  -0.002  67.091   0.006   0.002 -68.053
  0.006  -0.006  -0.001   0.005   0.006  67.096  -0.004  -0.006
  0.002  -0.002   0.000   4.199  -0.000   0.000  -4.226   0.000
 -0.001   0.001  -0.000  -0.000   4.199   0.001   0.000  -4.227
  0.001  -0.001   0.000   0.000   0.001   4.200  -0.000  -0.001
 -0.001   0.002   0.004  -0.003   0.000  -0.002   0.007  -0.001
  0.000  -0.001  -0.001   0.000  -0.001   0.000   0.001   0.002
  0.000  -0.000  -0.001   0.001   0.003   0.002  -0.000  -0.006
 -0.001   0.002   0.005   0.000   0.001  -0.001  -0.001  -0.003
 -0.001   0.001   0.003   0.000  -0.000   0.000   0.001   0.001
  0.003  -0.004  -0.003   0.020  -0.002   0.012  -0.022   0.003
 -0.002   0.002   0.001   0.004   0.005  -0.002  -0.005  -0.005
 -0.001   0.001   0.000  -0.002  -0.019  -0.012   0.002   0.021
  0.005  -0.005  -0.004  -0.002  -0.009   0.008   0.003   0.010
  0.003  -0.003  -0.003   0.003   0.002  -0.008  -0.004  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.653   1.497   0.965   0.022  -0.007   0.023   0.025  -0.018   0.027   0.010  -0.007   0.012  -0.007  -0.004   0.002  -0.005
  1.497   2.361   0.867   0.025  -0.014   0.026   0.028  -0.025   0.030   0.009  -0.005   0.011  -0.007  -0.004   0.002  -0.005
  0.965   0.867   0.527  -0.005   0.002  -0.004  -0.005   0.004  -0.004  -0.012   0.011  -0.010  -0.008   0.003   0.000  -0.009
  0.022   0.025  -0.005   3.287  -0.008  -0.024   1.249  -0.010  -0.019   0.663   0.001  -0.013  -0.157  -0.073  -0.006   0.020
 -0.007  -0.014   0.002  -0.008   3.301  -0.022  -0.010   1.265  -0.017   0.001   0.663  -0.014   0.021  -0.005   0.153   0.109
  0.023   0.026  -0.004  -0.024  -0.022   3.278  -0.020  -0.017   1.250  -0.013  -0.014   0.653  -0.068   0.021   0.093  -0.108
  0.025   0.028  -0.005   1.249  -0.010  -0.020   1.211  -0.012  -0.015   0.706   0.002  -0.014  -0.159  -0.074  -0.006   0.020
 -0.018  -0.025   0.004  -0.010   1.265  -0.017  -0.012   1.228  -0.012   0.002   0.704  -0.016   0.021  -0.006   0.155   0.110
  0.027   0.030  -0.004  -0.019  -0.017   1.250  -0.015  -0.012   1.222  -0.015  -0.016   0.692  -0.070   0.021   0.094  -0.109
  0.010   0.009  -0.012   0.663   0.001  -0.013   0.706   0.002  -0.015   0.487   0.010  -0.017  -0.090  -0.037  -0.004   0.012
 -0.007  -0.005   0.011   0.001   0.663  -0.014   0.002   0.704  -0.016   0.010   0.475  -0.022   0.014  -0.006   0.087   0.059
  0.012   0.011  -0.010  -0.013  -0.014   0.653  -0.014  -0.016   0.692  -0.017  -0.022   0.456  -0.039   0.014   0.053  -0.060
 -0.007  -0.007  -0.008  -0.157   0.021  -0.068  -0.159   0.021  -0.070  -0.090   0.014  -0.039   0.054   0.010  -0.003   0.007
 -0.004  -0.004   0.003  -0.073  -0.005   0.021  -0.074  -0.006   0.021  -0.037  -0.006   0.014   0.010   0.028   0.001  -0.005
  0.002   0.002   0.000  -0.006   0.153   0.093  -0.006   0.155   0.094  -0.004   0.087   0.053  -0.003   0.001   0.058   0.006
 -0.005  -0.005  -0.009   0.020   0.109  -0.108   0.020   0.110  -0.109   0.012   0.059  -0.060   0.007  -0.005   0.006   0.045
  0.002   0.002  -0.005  -0.074  -0.016   0.105  -0.076  -0.017   0.107  -0.040  -0.009   0.060   0.003   0.007   0.008  -0.015
 -0.000  -0.000  -0.000  -0.009   0.001  -0.004  -0.008   0.001  -0.004  -0.004   0.001  -0.002   0.002   0.001  -0.000   0.000
 -0.000  -0.000  -0.000  -0.004  -0.000   0.001  -0.004  -0.000   0.001  -0.002  -0.000   0.001   0.001   0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.009   0.005  -0.000   0.008   0.005  -0.000   0.004   0.002  -0.000   0.000   0.002   0.000
 -0.000  -0.000  -0.000   0.001   0.006  -0.006   0.001   0.006  -0.006   0.001   0.003  -0.003   0.000  -0.000   0.000   0.002
  0.000   0.000  -0.000  -0.004  -0.001   0.006  -0.004  -0.001   0.006  -0.002  -0.000   0.003   0.000   0.000   0.000  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0045: real time      0.0045
    FORNL :  cpu time      0.2082: real time      0.2087
    STRESS:  cpu time      2.8351: real time      2.8424
    FORCOR:  cpu time      0.4290: real time      0.4300
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   672.82674   672.82674   672.82674
  Ewald    -371.95935  -375.82844  -715.27524     0.71454     0.97783     1.88728
  Hartree 18829.76979 18827.08606 18414.71173     0.82804     0.63298     1.16124
  E(xc)   -4094.63478 -4094.62391 -4094.33908     0.01096     0.00139    -0.00463
  Local  -34335.21852-34328.82018-33579.78708    -1.67462    -1.60300    -2.98058
  n-local  1801.92881  1801.90895  1800.52925    -0.02037     0.01183     0.01908
  augment  3908.80116  3908.85041  3909.47820     0.04115     0.01117    -0.01217
  Kinetic 13588.53286 13588.67390 13592.05979     0.07836    -0.04200    -0.13638
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04671     0.07354     0.20431    -0.02194    -0.00980    -0.06616
  in kB       0.03048     0.04798     0.13330    -0.01431    -0.00639    -0.04316
  external pressure =        0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2455.59
      direct lattice vectors                 reciprocal lattice vectors
    13.779540427 -0.000029500  0.000579010     0.072571451  0.041905714 -0.000004582
    -6.890146920 11.932214185  0.000027643     0.000000179  0.083806846 -0.000001276
     0.000811735  0.000227352 14.934826353    -0.000002814 -0.000001780  0.066957592

  length of vectors
    13.779540439 13.778674099 14.934826377     0.083801577  0.083806846  0.066957592


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.207E+03 -.141E+03 0.157E+03   0.206E+03 0.140E+03 -.156E+03   0.503E+00 0.753E+00 -.409E+00
   0.225E+03 -.109E+03 0.157E+03   -.224E+03 0.109E+03 -.156E+03   -.928E+00 0.574E-01 -.404E+00
   -.181E+02 0.250E+03 0.157E+03   0.177E+02 -.249E+03 -.156E+03   0.400E+00 -.837E+00 -.408E+00
   -.225E+03 0.109E+03 -.157E+03   0.224E+03 -.109E+03 0.156E+03   0.906E+00 -.588E-01 0.399E+00
   0.184E+02 -.250E+03 -.157E+03   -.180E+02 0.249E+03 0.156E+03   -.402E+00 0.807E+00 0.390E+00
   0.207E+03 0.140E+03 -.157E+03   -.207E+03 -.140E+03 0.156E+03   -.501E+00 -.734E+00 0.408E+00
   -.180E+02 0.250E+03 0.157E+03   0.176E+02 -.249E+03 -.156E+03   0.397E+00 -.813E+00 -.403E+00
   -.207E+03 -.140E+03 0.157E+03   0.206E+03 0.140E+03 -.156E+03   0.490E+00 0.751E+00 -.405E+00
   -.207E+03 -.140E+03 0.157E+03   0.206E+03 0.140E+03 -.157E+03   0.495E+00 0.736E+00 -.404E+00
   -.185E+02 0.249E+03 0.157E+03   0.181E+02 -.249E+03 -.156E+03   0.410E+00 -.817E+00 -.401E+00
   -.225E+03 0.109E+03 -.157E+03   0.224E+03 -.109E+03 0.156E+03   0.899E+00 -.421E-01 0.395E+00
   -.225E+03 0.109E+03 -.157E+03   0.224E+03 -.109E+03 0.156E+03   0.885E+00 -.314E-01 0.412E+00
   0.225E+03 -.109E+03 0.157E+03   -.224E+03 0.109E+03 -.156E+03   -.902E+00 0.475E-01 -.407E+00
   0.225E+03 -.109E+03 0.157E+03   -.224E+03 0.109E+03 -.156E+03   -.893E+00 0.544E-01 -.403E+00
   0.181E+02 -.250E+03 -.157E+03   -.177E+02 0.249E+03 0.156E+03   -.396E+00 0.809E+00 0.420E+00
   0.207E+03 0.141E+03 -.157E+03   -.206E+03 -.140E+03 0.157E+03   -.489E+00 -.765E+00 0.421E+00
   0.181E+02 -.249E+03 -.157E+03   -.177E+02 0.249E+03 0.156E+03   -.407E+00 0.794E+00 0.399E+00
   0.207E+03 0.141E+03 -.157E+03   -.206E+03 -.140E+03 0.156E+03   -.495E+00 -.760E+00 0.408E+00
   -.155E+02 -.117E+03 -.818E+02   0.153E+02 0.116E+03 0.816E+02   0.147E+00 0.276E+00 0.276E+00
   -.157E+02 -.117E+03 -.821E+02   0.155E+02 0.117E+03 0.818E+02   0.154E+00 0.268E+00 0.295E+00
   0.109E+03 0.448E+02 -.821E+02   -.109E+03 -.448E+02 0.818E+02   -.312E+00 -.317E-02 0.297E+00
   0.109E+03 0.449E+02 -.820E+02   -.109E+03 -.449E+02 0.818E+02   -.307E+00 0.137E-01 0.299E+00
   0.109E+03 0.449E+02 -.820E+02   -.108E+03 -.449E+02 0.818E+02   -.302E+00 -.223E-01 0.289E+00
   -.158E+02 -.117E+03 -.822E+02   0.156E+02 0.116E+03 0.819E+02   0.151E+00 0.265E+00 0.298E+00
   0.932E+02 -.715E+02 0.819E+02   -.930E+02 0.712E+02 -.817E+02   -.156E+00 0.227E+00 -.287E+00
   0.932E+02 -.717E+02 0.821E+02   -.931E+02 0.714E+02 -.818E+02   -.162E+00 0.258E+00 -.288E+00
   -.933E+02 0.717E+02 -.820E+02   0.931E+02 -.715E+02 0.818E+02   0.161E+00 -.265E+00 0.292E+00
   -.932E+02 0.716E+02 -.821E+02   0.931E+02 -.714E+02 0.818E+02   0.166E+00 -.253E+00 0.305E+00
   -.931E+02 0.716E+02 -.820E+02   0.930E+02 -.714E+02 0.817E+02   0.151E+00 -.242E+00 0.287E+00
   0.156E+02 0.117E+03 0.817E+02   -.154E+02 -.116E+03 -.814E+02   -.154E+00 -.257E+00 -.280E+00
   -.109E+03 -.447E+02 0.822E+02   0.108E+03 0.447E+02 -.819E+02   0.311E+00 0.168E-03 -.301E+00
   0.156E+02 0.117E+03 0.818E+02   -.154E+02 -.116E+03 -.815E+02   -.145E+00 -.270E+00 -.271E+00
   0.158E+02 0.117E+03 0.820E+02   -.156E+02 -.116E+03 -.818E+02   -.164E+00 -.271E+00 -.297E+00
   -.109E+03 -.447E+02 0.821E+02   0.108E+03 0.447E+02 -.818E+02   0.299E+00 -.155E-01 -.287E+00
   0.935E+02 -.717E+02 0.822E+02   -.933E+02 0.715E+02 -.819E+02   -.169E+00 0.263E+00 -.303E+00
   -.109E+03 -.448E+02 0.820E+02   0.109E+03 0.448E+02 -.817E+02   0.305E+00 0.777E-02 -.301E+00
   -.149E+03 0.108E+02 -.216E+03   0.153E+03 -.371E+02 0.228E+03   -.418E+01 0.264E+02 -.121E+02
   -.149E+03 0.108E+02 -.216E+03   0.153E+03 -.371E+02 0.228E+03   -.418E+01 0.264E+02 -.121E+02
   0.654E+02 -.135E+03 -.216E+03   -.447E+02 0.151E+03 0.228E+03   -.207E+02 -.168E+02 -.120E+02
   -.833E+02 -.124E+03 0.216E+03   0.108E+03 0.114E+03 -.228E+03   -.249E+02 0.963E+01 0.121E+02
   0.149E+03 -.104E+02 0.216E+03   -.153E+03 0.366E+02 -.228E+03   0.412E+01 -.263E+02 0.121E+02
   0.652E+02 -.134E+03 -.216E+03   -.445E+02 0.151E+03 0.227E+03   -.208E+02 -.167E+02 -.120E+02
   -.840E+02 -.124E+03 0.217E+03   0.109E+03 0.114E+03 -.229E+03   -.250E+02 0.954E+01 0.121E+02
   0.655E+02 -.134E+03 -.216E+03   -.448E+02 0.151E+03 0.228E+03   -.208E+02 -.168E+02 -.121E+02
   0.149E+03 -.106E+02 0.217E+03   -.154E+03 0.369E+02 -.229E+03   0.413E+01 -.264E+02 0.121E+02
   0.149E+03 -.110E+02 0.216E+03   -.153E+03 0.373E+02 -.228E+03   0.418E+01 -.264E+02 0.121E+02
   -.149E+03 0.105E+02 -.217E+03   0.153E+03 -.368E+02 0.229E+03   -.412E+01 0.264E+02 -.121E+02
   -.838E+02 -.124E+03 0.216E+03   0.109E+03 0.114E+03 -.228E+03   -.249E+02 0.959E+01 0.121E+02
   0.838E+02 0.124E+03 -.216E+03   -.109E+03 -.114E+03 0.228E+03   0.249E+02 -.960E+01 -.121E+02
   -.657E+02 0.134E+03 0.216E+03   0.450E+02 -.151E+03 -.228E+03   0.208E+02 0.167E+02 0.121E+02
   0.837E+02 0.124E+03 -.216E+03   -.109E+03 -.114E+03 0.228E+03   0.249E+02 -.960E+01 -.121E+02
   -.655E+02 0.135E+03 0.216E+03   0.448E+02 -.151E+03 -.228E+03   0.208E+02 0.168E+02 0.121E+02
   0.835E+02 0.124E+03 -.216E+03   -.108E+03 -.114E+03 0.228E+03   0.249E+02 -.963E+01 -.121E+02
   -.654E+02 0.134E+03 0.216E+03   0.447E+02 -.151E+03 -.228E+03   0.208E+02 0.168E+02 0.120E+02
   -.210E+03 -.251E+03 0.198E+02   0.206E+03 0.278E+03 -.669E+01   0.369E+01 -.265E+02 -.131E+02
   -.210E+03 -.251E+03 0.198E+02   0.206E+03 0.277E+03 -.672E+01   0.376E+01 -.264E+02 -.131E+02
   0.322E+03 -.562E+02 0.196E+02   -.343E+03 0.397E+02 -.657E+01   0.210E+02 0.165E+02 -.131E+02
   -.113E+03 0.307E+03 0.198E+02   0.137E+03 -.317E+03 -.673E+01   -.248E+02 0.100E+02 -.131E+02
   -.210E+03 -.251E+03 0.199E+02   0.206E+03 0.278E+03 -.684E+01   0.373E+01 -.265E+02 -.131E+02
   0.322E+03 -.558E+02 0.199E+02   -.343E+03 0.393E+02 -.681E+01   0.211E+02 0.165E+02 -.130E+02
   -.112E+03 0.307E+03 0.195E+02   0.137E+03 -.317E+03 -.639E+01   -.247E+02 0.999E+01 -.131E+02
   0.322E+03 -.560E+02 0.201E+02   -.343E+03 0.396E+02 -.708E+01   0.211E+02 0.165E+02 -.131E+02
   -.113E+03 0.307E+03 0.203E+02   0.138E+03 -.317E+03 -.735E+01   -.248E+02 0.100E+02 -.130E+02
   0.113E+03 -.307E+03 -.202E+02   -.138E+03 0.317E+03 0.720E+01   0.248E+02 -.101E+02 0.130E+02
   -.322E+03 0.557E+02 -.203E+02   0.343E+03 -.393E+02 0.728E+01   -.210E+02 -.165E+02 0.130E+02
   0.113E+03 -.307E+03 -.197E+02   -.137E+03 0.317E+03 0.669E+01   0.248E+02 -.100E+02 0.131E+02
   0.112E+03 -.307E+03 -.202E+02   -.137E+03 0.317E+03 0.717E+01   0.248E+02 -.997E+01 0.130E+02
   -.322E+03 0.560E+02 -.194E+02   0.343E+03 -.396E+02 0.631E+01   -.211E+02 -.165E+02 0.131E+02
   -.322E+03 0.562E+02 -.201E+02   0.343E+03 -.398E+02 0.707E+01   -.211E+02 -.165E+02 0.130E+02
   0.210E+03 0.251E+03 -.196E+02   -.206E+03 -.278E+03 0.648E+01   -.366E+01 0.265E+02 0.131E+02
   0.209E+03 0.251E+03 -.202E+02   -.206E+03 -.278E+03 0.725E+01   -.376E+01 0.265E+02 0.130E+02
   0.210E+03 0.251E+03 -.190E+02   -.206E+03 -.277E+03 0.585E+01   -.364E+01 0.264E+02 0.132E+02
   0.601E+02 -.180E+03 -.290E+03   -.390E+02 0.188E+03 0.309E+03   -.212E+02 -.739E+01 -.192E+02
   0.602E+02 -.181E+03 -.289E+03   -.390E+02 0.188E+03 0.308E+03   -.212E+02 -.739E+01 -.191E+02
   0.127E+03 0.142E+03 -.289E+03   -.144E+03 -.128E+03 0.308E+03   0.170E+02 -.147E+02 -.191E+02
   -.601E+02 0.180E+03 0.289E+03   0.390E+02 -.187E+03 -.309E+03   0.212E+02 0.734E+01 0.192E+02
   -.126E+03 -.143E+03 0.289E+03   0.143E+03 0.128E+03 -.308E+03   -.170E+02 0.147E+02 0.191E+02
   0.126E+03 0.142E+03 -.289E+03   -.143E+03 -.127E+03 0.308E+03   0.169E+02 -.147E+02 -.191E+02
   -.602E+02 0.181E+03 0.289E+03   0.390E+02 -.188E+03 -.308E+03   0.212E+02 0.748E+01 0.191E+02
   0.126E+03 0.142E+03 -.290E+03   -.143E+03 -.128E+03 0.309E+03   0.170E+02 -.147E+02 -.191E+02
   -.127E+03 -.143E+03 0.289E+03   0.144E+03 0.128E+03 -.308E+03   -.171E+02 0.146E+02 0.192E+02
   -.126E+03 -.142E+03 0.289E+03   0.143E+03 0.128E+03 -.308E+03   -.170E+02 0.147E+02 0.191E+02
   0.603E+02 -.180E+03 -.289E+03   -.391E+02 0.187E+03 0.308E+03   -.212E+02 -.733E+01 -.191E+02
   -.598E+02 0.180E+03 0.289E+03   0.387E+02 -.188E+03 -.308E+03   0.212E+02 0.740E+01 0.191E+02
   0.186E+03 -.380E+02 0.290E+03   -.181E+03 0.600E+02 -.309E+03   -.422E+01 -.221E+02 0.192E+02
   -.187E+03 0.381E+02 -.289E+03   0.182E+03 -.601E+02 0.308E+03   0.416E+01 0.221E+02 -.191E+02
   0.186E+03 -.382E+02 0.290E+03   -.182E+03 0.602E+02 -.309E+03   -.420E+01 -.221E+02 0.191E+02
   0.187E+03 -.383E+02 0.289E+03   -.183E+03 0.603E+02 -.308E+03   -.418E+01 -.221E+02 0.191E+02
   -.186E+03 0.383E+02 -.290E+03   0.182E+03 -.603E+02 0.309E+03   0.416E+01 0.221E+02 -.192E+02
   -.186E+03 0.379E+02 -.290E+03   0.182E+03 -.599E+02 0.309E+03   0.421E+01 0.220E+02 -.191E+02
   0.159E+03 -.304E+03 -.696E+02   -.169E+03 0.322E+03 0.494E+02   0.103E+02 -.182E+02 0.202E+02
   0.159E+03 -.304E+03 -.697E+02   -.170E+03 0.322E+03 0.496E+02   0.104E+02 -.182E+02 0.202E+02
   0.183E+03 0.290E+03 -.693E+02   -.194E+03 -.308E+03 0.491E+02   0.106E+02 0.182E+02 0.202E+02
   -.343E+03 0.137E+02 -.697E+02   0.364E+03 -.138E+02 0.496E+02   -.210E+02 0.130E+00 0.202E+02
   0.184E+03 0.290E+03 -.693E+02   -.194E+03 -.308E+03 0.492E+02   0.107E+02 0.180E+02 0.202E+02
   0.183E+03 0.289E+03 -.696E+02   -.194E+03 -.307E+03 0.495E+02   0.106E+02 0.180E+02 0.202E+02
   -.342E+03 0.140E+02 -.695E+02   0.363E+03 -.142E+02 0.494E+02   -.209E+02 0.198E+00 0.202E+02
   -.342E+03 0.140E+02 -.694E+02   0.363E+03 -.142E+02 0.492E+02   -.210E+02 0.203E+00 0.202E+02
   0.159E+03 -.303E+03 -.694E+02   -.170E+03 0.322E+03 0.493E+02   0.104E+02 -.182E+02 0.202E+02
   0.343E+03 -.139E+02 0.696E+02   -.363E+03 0.141E+02 -.494E+02   0.210E+02 -.217E+00 -.202E+02
   -.159E+03 0.304E+03 0.695E+02   0.170E+03 -.322E+03 -.494E+02   -.103E+02 0.183E+02 -.202E+02
   0.342E+03 -.140E+02 0.696E+02   -.363E+03 0.143E+02 -.494E+02   0.209E+02 -.226E+00 -.202E+02
   0.342E+03 -.136E+02 0.695E+02   -.363E+03 0.138E+02 -.493E+02   0.209E+02 -.152E+00 -.202E+02
   -.159E+03 0.303E+03 0.694E+02   0.170E+03 -.321E+03 -.493E+02   -.104E+02 0.182E+02 -.202E+02
   -.159E+03 0.304E+03 0.694E+02   0.170E+03 -.322E+03 -.492E+02   -.104E+02 0.182E+02 -.202E+02
   -.183E+03 -.290E+03 0.697E+02   0.194E+03 0.308E+03 -.496E+02   -.107E+02 -.181E+02 -.202E+02
   -.183E+03 -.290E+03 0.694E+02   0.194E+03 0.308E+03 -.493E+02   -.106E+02 -.181E+02 -.202E+02
   -.183E+03 -.290E+03 0.695E+02   0.194E+03 0.308E+03 -.494E+02   -.106E+02 -.181E+02 -.202E+02
 -----------------------------------------------------------------------------------------------
   0.508E+00 0.162E+00 -.110E+00   -.114E-12 0.171E-12 -.234E-12   -.501E+00 -.179E+00 0.925E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -3.75058     11.89893     13.40070        -0.017538      0.023821      0.016142
     -1.53947      2.73457     13.40126        -0.017503     -0.013466      0.011002
      5.29187      9.23106     13.40204         0.015166      0.001362      0.003685
      8.42985      9.19791      1.53463         0.022370      0.010722     -0.011191
      1.59827      2.70171      1.53494        -0.018276      0.002033     -0.023834
     10.64099      0.03347      1.53451         0.005871     -0.013642     -0.010811
     -1.59795      5.25334      8.42275         0.007155     -0.017735      0.014290
      3.13907      7.92100      8.42354         0.001357      0.026249      0.010081
     10.02848      3.94403      3.44443        -0.003952      0.005506      0.023999
      5.29166      1.27618      3.44419         0.013657     -0.012408      0.014751
      1.54080      5.22052     11.49074         0.001691      0.008138     -0.013618
      8.43038      1.24241      6.51195         0.004521      0.026314     -0.015257
     -1.54063     10.68961      8.42310        -0.017988     -0.014798     -0.004663
      5.34920      6.71202      3.44559        -0.007700     -0.011815      0.011477
      1.59859     10.65646     11.48976        -0.009168     -0.003568      0.001116
     -3.13842      7.98904     11.49000         0.009685     -0.035257      0.000310
      8.48881      6.67960      6.51241        -0.023277     -0.016783     -0.016634
      3.75092      4.01144      6.51249         0.005381     -0.034951     -0.008505
     -1.53275      2.73478      1.60915        -0.005079      0.021234      0.000914
     -1.53270     10.69047     11.56501        -0.004165     -0.006096      0.007469
     -1.60162      5.25971     11.56491        -0.002339     -0.011820     -0.003188
      5.28675      1.28157      6.58645        -0.005493      0.011349     -0.001488
      5.28781      9.23751      1.61014        -0.016426     -0.021172     -0.002056
      5.35661      6.71277      6.58837        -0.008976      0.011300     -0.010291
     -3.13536      7.99461      8.34769        -0.016877     -0.006775      0.004501
      3.75458      4.01715      3.36970        -0.013121      0.017916      0.006090
      3.13556      7.91538     11.56568         0.015508     -0.003879      0.005159
     10.02507      3.93760      6.58730         0.028638      0.000484      0.011020
     -3.75501     11.89255      1.60893         0.024916      0.004968      0.001166
      1.53360      5.21950      8.34855        -0.001302     -0.018041     -0.009353
      1.60193     10.64991      8.34767         0.025371      0.021353      0.003020
      8.42315      1.24257      3.36971         0.004742     -0.010267     -0.000224
      8.42341      9.19799     13.32659         0.004434     -0.027525     -0.008341
      8.49207      6.67279      3.37022         0.005956      0.005492      0.008924
     10.64512      0.03941     13.32607         0.001513      0.011018      0.003425
      1.60266      2.69506     13.32694         0.007769      0.025598     -0.009116
     11.81335      1.28498      1.84445         0.006026     -0.009523     -0.012465
     -1.96588      9.24026     11.79905         0.014870      0.002008     -0.008720
     -0.12940      5.61012     11.79804         0.004650      0.018176     -0.004981
     -2.09726      6.89317      8.11384        -0.001294      0.028899      0.009698
      1.96835      6.66901      8.11387        -0.018537     -0.003414      0.015091
      6.75955      1.63008      6.81924         0.006047      0.012391     -0.005367
      4.79493     10.87214     13.09195         0.005145      0.008414      0.005307
      6.76033      9.58683      1.84429        -0.013658      0.013370     -0.008582
     -4.92256     10.64770     13.09036        -0.022527     -0.002000      0.009489
      8.85628      2.69222      3.13505        -0.003095      0.022748      0.011256
      4.92194      5.26314      6.82318         0.020667      0.009532     -0.006169
      4.79302      2.91671      3.13557         0.014914      0.003520      0.005828
      2.09648      9.01572     11.79953        -0.010771     -0.015082     -0.012123
      0.12902     10.30168      8.11358         0.030030     -0.016423      0.009416
      8.98684      5.03859      6.82188        -0.007922     -0.007470     -0.012313
      0.13024      2.34511     13.09287         0.016536     -0.017705      0.008254
      2.09736      1.06164      1.84382        -0.008618     -0.022353     -0.006876
      7.01941      6.32379      3.13715         0.007622     -0.017114      0.007396
     11.44421      3.68415      2.48540         0.001227      0.007629      0.026508
     -2.33580     11.63889     12.44108         0.016463      0.009678      0.024280
     -2.02067      4.09024     12.44144        -0.016525      0.000323      0.034675
     11.24887      4.15744      7.46311        -0.002762     -0.005128      0.027579
      4.55451      7.66285      7.46405         0.022069     -0.001755      0.021216
      4.86609      0.11218      7.46228        -0.011972     -0.006372      0.039017
      4.35806      8.13617     12.44264         0.001445     -0.010467      0.024123
      4.86708      8.06731      2.48559        -0.006023      0.015685      0.018802
      4.35974      0.18062      2.48291         0.008278     -0.001351      0.037545
     -4.35927      7.77496      7.47240         0.004687      0.010164     -0.025661
      2.02226      3.86572     12.45164         0.008629     -0.011087     -0.026060
      2.53106      3.79736      2.49430        -0.006831      0.006770     -0.030384
      2.53157     11.75062     12.45060         0.003234      0.013871     -0.023315
      8.91241      7.84196      2.49410         0.010949      0.010705     -0.040917
      2.02327     11.81993      7.47190         0.005390     -0.030450     -0.015972
      2.33506      4.27000      7.47199         0.000397     -0.008646     -0.028935
     -4.55283      8.24828     12.45114        -0.010206     -0.002436     -0.029778
      9.22462      0.29405      2.49270         0.013409     -0.021669     -0.037260
     -0.06442      2.87383      1.98237         0.008482     -0.014916     -0.017182
     -0.06403     10.82954     11.93683        -0.002306     -0.012252     -0.012055
     -2.45671      6.46184     11.93638         0.004426      0.021828     -0.013312
      0.06490      5.08188      7.97573        -0.000075      0.017982      0.018475
      2.45665      9.44675      7.97666        -0.034545      0.016838      0.009425
      4.43360      2.48495      6.95893         0.007216      0.012960     -0.011263
      6.95460      9.05738     12.95466         0.009744      0.021136      0.016244
      4.43299     10.43968      1.98254         0.011258      0.012575     -0.010118
      2.45824      1.49365     12.95398        -0.011263     -0.016278      0.013941
      9.34675      5.47034      2.99846        -0.015929     -0.009220      0.007225
      6.82584      6.85072      6.95885        -0.010204     -0.013727     -0.007737
      6.95480      1.10364      2.99780        -0.030112      0.015055      0.016311
     -2.52080      9.33523      7.97504         0.026281      0.010149      0.011399
      2.52210      6.57360     11.93745        -0.012007      0.015574     -0.012249
      4.36878      5.35827      2.99753         0.020526      0.002924      0.007601
     11.25859      1.38129     12.95472         0.010770     -0.006139      0.005700
     -4.36849     10.55149      1.98192        -0.026795     -0.005862     -0.008712
      9.41048      2.59665      6.95937        -0.020930     -0.001589     -0.008435
     -1.75482      3.11922      0.14622         0.000245      0.003793      0.007374
     -1.75577     11.07432     10.10226        -0.000735      0.013618      0.004835
     -1.82312      4.87315     10.10261        -0.010593      0.000615     -0.012900
      3.58037      7.91591     10.10301         0.004303     -0.004880      0.008818
      5.06390      0.89710      5.12392        -0.007665     -0.006437     -0.017441
      5.06572      8.85353      0.14707        -0.004206     -0.005376      0.008161
     -3.31225     11.89199      0.14584         0.005594     -0.002294     -0.007418
     10.46955      3.93718      5.12468        -0.000010     -0.000745     -0.014302
      5.13344      7.09694      5.12544         0.000671      0.002503     -0.000019
     -3.57947      7.99565      9.81057        -0.004042      0.000828     -0.003920
      1.75587      4.83401      9.81124         0.000142      0.000800     -0.009194
      3.31120      4.01812      4.83258        -0.009964     -0.000820      0.005638
     10.20244      0.03897     14.78917        -0.013927      0.001841      0.008123
      8.64661      8.81431     14.78949        -0.004807     -0.001616      0.005522
      8.64647      0.85796      4.83219         0.001133     -0.007862      0.003797
      1.82463     11.03566      9.81047        -0.000868     -0.002421     -0.014932
      1.82447      3.08029     14.78958         0.005594     -0.001038      0.008200
      8.71482      7.05815      4.83271         0.006137      0.004150      0.004821
 -----------------------------------------------------------------------------------
    total drift:                                0.006842     -0.017758     -0.017931


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -996.21038758 eV

  energy  without entropy=     -996.21038758  energy(sigma->0) =     -996.21038758
 
 d Force = 0.1012123E-02[ 0.454E-03, 0.157E-02]  d Energy = 0.1222253E-02-0.210E-03
 d Force =-0.5348725E+01[-0.534E+01,-0.536E+01]  d Ewald  =-0.5515959E+01 0.167E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.4826: real time      1.4862


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.04671     -0.02215     -0.06616
     -0.02194      0.07354     -0.00981
     -0.06615     -0.00980      0.20431
  FORCES: max atom, RMS     0.045140    0.024305
  FORCE total and by dimension    0.252588    0.040917
  Stress total and by dimension    0.243412    0.204310
 Conjugate gradient step on ions:
 trial-energy change:   -0.001222  1 .order   -0.001122   -0.001743   -0.000501
  (g-gl).g = 0.714E-02      g.g   = 0.692E-02  gl.gl    = 0.532E-02
 g(Force)  = 0.663E-02   g(Stress)= 0.291E-03 ortho     =-0.721E-03
 gamma     =   1.34165
 trial     =   0.29306
 opt step  =   0.36666  (harmonic =   0.41119) maximal distance =0.00162589
 next E    =  -996.210452   (d E  =  -0.00129)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0182: real time      0.0185
    FEWALD:  cpu time      0.0029: real time      0.0029
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      41302.75 KBytes
  max/ min on nodes  :       1539.72        910.55

    ORTHCH:  cpu time      0.1553: real time      0.1557
    POTLOK:  cpu time      1.4952: real time      1.4987
    EDDIAG:  cpu time      0.4599: real time      0.4610
    CHARGE:  cpu time      0.1457: real time      0.1461
     LOOP+:  cpu time    151.6823: real time    152.0963


--------------------------------------- Ionic step        9  -------------------------------------------




--------------------------------------- Iteration      9(   1)  ---------------------------------------


    POTLOK:  cpu time      0.5036: real time      0.5048
    SETDIJ:  cpu time      1.1733: real time      1.1761
    TRIAL :  cpu time      1.7917: real time      1.7962
    CORREC:  cpu time      2.3456: real time      2.3514
    CHARGE:  cpu time      0.1351: real time      0.1354
    --------------------------------------------
      LOOP:  cpu time      5.9560: real time      5.9707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5264836E-02  (-0.3700243E-02)
 number of electron     719.9999652 magnetization       0.0000000
 augmentation part      132.7787160 magnetization       0.0000039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.78646140
  Ewald energy   TEWEN  =     -1461.39204951
  -Hartree energ DENC   =    -56071.29112773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.21420198
  PAW double counting   =     74466.15962517   -79782.56024177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.80713824
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20512272 eV

  energy without entropy =     -996.20512272  energy(sigma->0) =     -996.20512272


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4749: real time      0.4761
    SETDIJ:  cpu time      1.0013: real time      1.0037
    TRIAL :  cpu time      1.7440: real time      1.7484
    CORREC:  cpu time      2.3146: real time      2.3203
    CHARGE:  cpu time      0.1397: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      5.6757: real time      5.6897

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3652599E-02  (-0.7144261E-03)
 number of electron     719.9999652 magnetization       0.0000000
 augmentation part      132.8273109 magnetization       0.0000064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.78646140
  Ewald energy   TEWEN  =     -1461.39204951
  -Hartree energ DENC   =    -56073.50579156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.31780858
  PAW double counting   =     74463.82526071   -79778.71363885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.21197207
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20877532 eV

  energy without entropy =     -996.20877532  energy(sigma->0) =     -996.20877532


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4827: real time      0.4839
    SETDIJ:  cpu time      1.0056: real time      1.0080
    TRIAL :  cpu time      1.8292: real time      1.8340
    CORREC:  cpu time      2.3363: real time      2.3421
    CHARGE:  cpu time      0.1568: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      5.8119: real time      5.8266

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1043346E-02  (-0.4481706E-03)
 number of electron     719.9999652 magnetization       0.0000000
 augmentation part      132.8060239 magnetization       0.0000075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.78646140
  Ewald energy   TEWEN  =     -1461.39204951
  -Hartree energ DENC   =    -56073.18700934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.29050958
  PAW double counting   =     74463.20379852   -79780.35292136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.24375393
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20981866 eV

  energy without entropy =     -996.20981866  energy(sigma->0) =     -996.20981866


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4728: real time      0.4739
    SETDIJ:  cpu time      1.0004: real time      1.0028
    TRIAL :  cpu time      1.7925: real time      1.7970
    CORREC:  cpu time      2.3827: real time      2.3886
    CHARGE:  cpu time      0.1356: real time      0.1360
    --------------------------------------------
      LOOP:  cpu time      5.7847: real time      5.7994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3155561E-03  (-0.1596724E-03)
 number of electron     719.9999652 magnetization       0.0000000
 augmentation part      132.7926112 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.78646140
  Ewald energy   TEWEN  =     -1461.39204951
  -Hartree energ DENC   =    -56072.87097817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26401135
  PAW double counting   =     74464.39078510   -79780.71490653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.35860384
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21013422 eV

  energy without entropy =     -996.21013422  energy(sigma->0) =     -996.21013422


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4771: real time      0.4782
    SETDIJ:  cpu time      0.9988: real time      1.0012
    TRIAL :  cpu time      1.7615: real time      1.7659
    CORREC:  cpu time      2.3662: real time      2.3720
    CHARGE:  cpu time      0.1471: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time      5.7515: real time      5.7660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9656262E-04  (-0.2393733E-03)
 number of electron     719.9999652 magnetization       0.0000000
 augmentation part      132.8146838 magnetization       0.0000175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.78646140
  Ewald energy   TEWEN  =     -1461.39204951
  -Hartree energ DENC   =    -56072.77705586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25899190
  PAW double counting   =     74464.58158383   -79780.35687808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.99643045
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21023078 eV

  energy without entropy =     -996.21023078  energy(sigma->0) =     -996.21023078


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5447: real time      0.5460
    SETDIJ:  cpu time      1.1085: real time      1.1111
    TRIAL :  cpu time      1.7777: real time      1.7821
    CORREC:  cpu time      2.3313: real time      2.3371
    CHARGE:  cpu time      0.1355: real time      0.1358
    --------------------------------------------
      LOOP:  cpu time      5.8992: real time      5.9138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2544827E-03  (-0.1345566E-03)
 number of electron     719.9999652 magnetization       0.0000000
 augmentation part      132.7992511 magnetization       0.0000098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.78646140
  Ewald energy   TEWEN  =     -1461.39204951
  -Hartree energ DENC   =    -56072.44303917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24723804
  PAW double counting   =     74463.35401474   -79780.18601974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.26223701
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21048527 eV

  energy without entropy =     -996.21048527  energy(sigma->0) =     -996.21048527


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4877: real time      0.4888
    SETDIJ:  cpu time      1.0036: real time      1.0060
    TRIAL :  cpu time      1.7833: real time      1.7877
    CORREC:  cpu time      2.3224: real time      2.3282
    CHARGE:  cpu time      0.1353: real time      0.1356
    --------------------------------------------
      LOOP:  cpu time      5.7334: real time      5.7479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1557544E-04  (-0.2077040E-04)
 number of electron     719.9999652 magnetization       0.0000000
 augmentation part      132.7968422 magnetization       0.0000050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.78646140
  Ewald energy   TEWEN  =     -1461.39204951
  -Hartree energ DENC   =    -56072.56900387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25409619
  PAW double counting   =     74463.68443250   -79779.79000253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.86954985
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21046969 eV

  energy without entropy =     -996.21046969  energy(sigma->0) =     -996.21046969


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4633: real time      0.4644
    SETDIJ:  cpu time      1.0023: real time      1.0047
    TRIAL :  cpu time      1.8198: real time      1.8243
    CORREC:  cpu time      1.8670: real time      1.8715
    CHARGE:  cpu time      0.1363: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      5.2901: real time      5.3030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1312949E-04  ( 0.2319906E-03)
 number of electron     719.9999652 magnetization      -0.0000000
 augmentation part      132.8061772 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.78646140
  Ewald energy   TEWEN  =     -1461.39204951
  -Hartree energ DENC   =    -56072.63400833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25746385
  PAW double counting   =     74463.76964023   -79779.75519021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.92791998
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21045656 eV

  energy without entropy =     -996.21045656  energy(sigma->0) =     -996.21045656


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4768: real time      0.4780
    SETDIJ:  cpu time      1.0097: real time      1.0121
    TRIAL :  cpu time      1.7645: real time      1.7689
    CORREC:  cpu time      2.3473: real time      2.3531
    CHARGE:  cpu time      0.1358: real time      0.1361
    --------------------------------------------
      LOOP:  cpu time      5.7354: real time      5.7495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7070335E-04  (-0.7363086E-05)
 number of electron     719.9999652 magnetization      -0.0000000
 augmentation part      132.8028560 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.78646140
  Ewald energy   TEWEN  =     -1461.39204951
  -Hartree energ DENC   =    -56072.73415296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26221855
  PAW double counting   =     74463.71006841   -79780.10925333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.41896579
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21052726 eV

  energy without entropy =     -996.21052726  energy(sigma->0) =     -996.21052726


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4646: real time      0.4657
    SETDIJ:  cpu time      0.9981: real time      1.0005
    TRIAL :  cpu time      1.7806: real time      1.7851
    CORREC:  cpu time      2.3333: real time      2.3391
    CHARGE:  cpu time      0.1385: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      5.7163: real time      5.7305

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1902279E-04  (-0.1708792E-05)
 number of electron     719.9999652 magnetization      -0.0000000
 augmentation part      132.8015960 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.78646140
  Ewald energy   TEWEN  =     -1461.39204951
  -Hartree energ DENC   =    -56072.73812747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26249019
  PAW double counting   =     74463.77270099   -79780.01712002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.57000981
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21050824 eV

  energy without entropy =     -996.21050824  energy(sigma->0) =     -996.21050824


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4768: real time      0.4779
    SETDIJ:  cpu time      1.0042: real time      1.0065
    TRIAL :  cpu time      1.7931: real time      1.7976
    CORREC:  cpu time      2.4074: real time      2.4133
    CHARGE:  cpu time      0.1396: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      5.8223: real time      5.8366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8001545E-05  (-0.7753971E-06)
 number of electron     719.9999652 magnetization      -0.0000000
 augmentation part      132.8009074 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.78646140
  Ewald energy   TEWEN  =     -1461.39204951
  -Hartree energ DENC   =    -56072.73827130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26252658
  PAW double counting   =     74463.79828569   -79779.98446885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.62813023
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21050024 eV

  energy without entropy =     -996.21050024  energy(sigma->0) =     -996.21050024


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4931: real time      0.4943
    SETDIJ:  cpu time      1.0048: real time      1.0072
    TRIAL :  cpu time      1.7816: real time      1.7861
    CORREC:  cpu time      2.3534: real time      2.3592
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      5.7724: real time      5.7869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4313537E-05  (-0.4873129E-06)
 number of electron     719.9999652 magnetization      -0.0000000
 augmentation part      132.8004564 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.78646140
  Ewald energy   TEWEN  =     -1461.39204951
  -Hartree energ DENC   =    -56072.73752129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26250578
  PAW double counting   =     74463.81338509   -79779.96798886
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.66043451
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21049593 eV

  energy without entropy =     -996.21049593  energy(sigma->0) =     -996.21049593


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4770: real time      0.4781
    SETDIJ:  cpu time      1.0040: real time      1.0063
    TRIAL :  cpu time      1.8566: real time      1.8613
    CORREC:  cpu time      2.3581: real time      2.3639
    CHARGE:  cpu time      0.1526: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      5.8510: real time      5.8655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2662957E-05  (-0.3764188E-06)
 number of electron     719.9999652 magnetization      -0.0000000
 augmentation part      132.8001258 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.78646140
  Ewald energy   TEWEN  =     -1461.39204951
  -Hartree energ DENC   =    -56072.73641490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26246238
  PAW double counting   =     74463.82415045   -79779.95825758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.68199148
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21049326 eV

  energy without entropy =     -996.21049326  energy(sigma->0) =     -996.21049326


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.5082: real time      0.5094
    SETDIJ:  cpu time      1.0007: real time      1.0031
    TRIAL :  cpu time      1.9780: real time      1.9830
    CORREC:  cpu time      2.3407: real time      2.3465
    CHARGE:  cpu time      0.1436: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time      5.9742: real time      5.9890

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1757828E-05  (-0.3389307E-06)
 number of electron     719.9999652 magnetization      -0.0000000
 augmentation part      132.7998638 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.78646140
  Ewald energy   TEWEN  =     -1461.39204951
  -Hartree energ DENC   =    -56072.73501577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26240221
  PAW double counting   =     74463.83284869   -79779.95210224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.69818226
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21049151 eV

  energy without entropy =     -996.21049151  energy(sigma->0) =     -996.21049151


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5165: real time      0.5177
    SETDIJ:  cpu time      1.0040: real time      1.0064
    TRIAL :  cpu time      1.7791: real time      1.7836
    CORREC:  cpu time      2.3149: real time      2.3206
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      5.7528: real time      5.7672

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1181819E-05  (-0.3539351E-06)
 number of electron     719.9999652 magnetization      -0.0000000
 augmentation part      132.7996399 magnetization       0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.78646140
  Ewald energy   TEWEN  =     -1461.39204951
  -Hartree energ DENC   =    -56072.73325240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26232293
  PAW double counting   =     74463.84058910   -79779.94823648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.71147133
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21049032 eV

  energy without entropy =     -996.21049032  energy(sigma->0) =     -996.21049032


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4848: real time      0.4860
    SETDIJ:  cpu time      1.0036: real time      1.0060
    TRIAL :  cpu time      1.8382: real time      1.8427
    CORREC:  cpu time      2.4711: real time      2.4772
    CHARGE:  cpu time      0.1398: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      5.9386: real time      5.9534

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7169001E-06  (-0.4824894E-06)
 number of electron     719.9999652 magnetization      -0.0000000
 augmentation part      132.7994169 magnetization       0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.78646140
  Ewald energy   TEWEN  =     -1461.39204951
  -Hartree energ DENC   =    -56072.73097187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26221914
  PAW double counting   =     74463.84825876   -79779.94622889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.72332462
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21048961 eV

  energy without entropy =     -996.21048961  energy(sigma->0) =     -996.21048961


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4794: real time      0.4806
    SETDIJ:  cpu time      1.0033: real time      1.0057
    TRIAL :  cpu time      1.7502: real time      1.7546
    CORREC:  cpu time      2.3395: real time      2.3453
    CHARGE:  cpu time      0.1356: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time      5.7090: real time      5.7234

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1435692E-06  (-0.4253699E-05)
 number of electron     719.9999652 magnetization      -0.0000000
 augmentation part      132.7984238 magnetization       0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.78646140
  Ewald energy   TEWEN  =     -1461.39204951
  -Hartree energ DENC   =    -56072.72739938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26205726
  PAW double counting   =     74463.85782141   -79779.94659529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.73593133
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21048946 eV

  energy without entropy =     -996.21048946  energy(sigma->0) =     -996.21048946


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4682: real time      0.4693
    SETDIJ:  cpu time      1.0044: real time      1.0068
    TRIAL :  cpu time      1.7642: real time      1.7686
    CORREC:  cpu time      1.8755: real time      1.8800
    CHARGE:  cpu time      0.1343: real time      0.1347
    --------------------------------------------
      LOOP:  cpu time      5.2479: real time      5.2607

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4070345E-05  ( 0.1388103E-06)
 number of electron     719.9999652 magnetization      -0.0000000
 augmentation part      132.7992295 magnetization       0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.78646140
  Ewald energy   TEWEN  =     -1461.39204951
  -Hartree energ DENC   =    -56072.69215924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26048593
  PAW double counting   =     74463.92693225   -79779.98058938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.80472096
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21049353 eV

  energy without entropy =     -996.21049353  energy(sigma->0) =     -996.21049353


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4718: real time      0.4729
    SETDIJ:  cpu time      1.0032: real time      1.0056
    TRIAL :  cpu time      1.7815: real time      1.7859
    CORREC:  cpu time      2.3296: real time      2.3353
    CHARGE:  cpu time      0.1353: real time      0.1356
    --------------------------------------------
      LOOP:  cpu time      5.7222: real time      5.7366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9599622E-05  (-0.1624595E-07)
 number of electron     719.9999652 magnetization      -0.0000000
 augmentation part      132.7992054 magnetization       0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.78646140
  Ewald energy   TEWEN  =     -1461.39204951
  -Hartree energ DENC   =    -56072.69073600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26054118
  PAW double counting   =     74463.91485372   -79780.00525257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.76946733
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21050313 eV

  energy without entropy =     -996.21050313  energy(sigma->0) =     -996.21050313


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4696: real time      0.4708
    SETDIJ:  cpu time      1.0052: real time      1.0076
    TRIAL :  cpu time      1.7667: real time      1.7712
    CORREC:  cpu time      2.3164: real time      2.3221
    CHARGE:  cpu time      0.1498: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time      5.7088: real time      5.7232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2980087E-06  (-0.1435331E-07)
 number of electron     719.9999652 magnetization      -0.0000000
 augmentation part      132.7991847 magnetization       0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.78646140
  Ewald energy   TEWEN  =     -1461.39204951
  -Hartree energ DENC   =    -56072.69102786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26055800
  PAW double counting   =     74463.91515281   -79780.00436534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.77037831
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21050284 eV

  energy without entropy =     -996.21050284  energy(sigma->0) =     -996.21050284


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  21)  ---------------------------------------


    POTLOK:  cpu time      0.5078: real time      0.5090
    SETDIJ:  cpu time      1.0048: real time      1.0072
    TRIAL :  cpu time      1.7880: real time      1.7925
    CORREC:  cpu time      2.3527: real time      2.3585
    CHARGE:  cpu time      0.1721: real time      0.1725
    --------------------------------------------
      LOOP:  cpu time      5.8263: real time      5.8411

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2595334E-06  (-0.1272329E-07)
 number of electron     719.9999652 magnetization      -0.0000000
 augmentation part      132.7991668 magnetization       0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.78646140
  Ewald energy   TEWEN  =     -1461.39204951
  -Hartree energ DENC   =    -56072.69127362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26057213
  PAW double counting   =     74463.91541693   -79780.00360329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.77117260
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21050258 eV

  energy without entropy =     -996.21050258  energy(sigma->0) =     -996.21050258


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  22)  ---------------------------------------


    POTLOK:  cpu time      0.5443: real time      0.5456
    SETDIJ:  cpu time      1.0064: real time      1.0087
    TRIAL :  cpu time      1.8021: real time      1.8066
    CORREC:  cpu time      2.3505: real time      2.3564
    CHARGE:  cpu time      0.1401: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      5.8441: real time      5.8612

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2266897E-06  (-0.1132204E-07)
 number of electron     719.9999652 magnetization      -0.0000000
 augmentation part      132.7991511 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.78646140
  Ewald energy   TEWEN  =     -1461.39204951
  -Hartree energ DENC   =    -56072.69148587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26058432
  PAW double counting   =     74463.91565375   -79780.00294837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.77186404
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21050235 eV

  energy without entropy =     -996.21050235  energy(sigma->0) =     -996.21050235


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4764: real time      0.4776
    SETDIJ:  cpu time      1.0057: real time      1.0081
    TRIAL :  cpu time      1.7397: real time      1.7441
    CORREC:  cpu time      2.3417: real time      2.3475
    CHARGE:  cpu time      0.1403: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      5.7051: real time      5.7193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1981389E-06  (-0.1013899E-07)
 number of electron     719.9999652 magnetization      -0.0000000
 augmentation part      132.7991374 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.78646140
  Ewald energy   TEWEN  =     -1461.39204951
  -Hartree energ DENC   =    -56072.69167567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26059522
  PAW double counting   =     74463.91586973   -79780.00238740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.77246190
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21050215 eV

  energy without entropy =     -996.21050215  energy(sigma->0) =     -996.21050215


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4823: real time      0.4834
    SETDIJ:  cpu time      0.9921: real time      0.9945
    TRIAL :  cpu time      1.8005: real time      1.8050
    CORREC:  cpu time      2.3241: real time      2.3659
    CHARGE:  cpu time      0.1483: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      5.7483: real time      5.7987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1732988E-06  (-0.9120988E-08)
 number of electron     719.9999652 magnetization      -0.0000000
 augmentation part      132.7991253 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.78646140
  Ewald energy   TEWEN  =     -1461.39204951
  -Hartree energ DENC   =    -56072.69185047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26060528
  PAW double counting   =     74463.91606972   -79780.00190781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.77297657
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21050198 eV

  energy without entropy =     -996.21050198  energy(sigma->0) =     -996.21050198


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4714: real time      0.4725
    SETDIJ:  cpu time      1.0783: real time      1.0808
    TRIAL :  cpu time      1.8862: real time      1.8910
    CORREC:  cpu time      2.3288: real time      2.3346
    CHARGE:  cpu time      0.1352: real time      0.1355
    --------------------------------------------
      LOOP:  cpu time      5.9008: real time      5.9157

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1522130E-06  (-0.8238718E-08)
 number of electron     719.9999652 magnetization      -0.0000000
 augmentation part      132.7991146 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.78646140
  Ewald energy   TEWEN  =     -1461.39204951
  -Hartree energ DENC   =    -56072.69201347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26061469
  PAW double counting   =     74463.91625642   -79780.00149729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.77342004
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21050183 eV

  energy without entropy =     -996.21050183  energy(sigma->0) =     -996.21050183


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4808: real time      0.4819
    SETDIJ:  cpu time      1.0009: real time      1.0032
    TRIAL :  cpu time      1.7767: real time      1.7811
    CORREC:  cpu time      2.4050: real time      2.4109
    CHARGE:  cpu time      0.1534: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time      5.8175: real time      5.8322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1339795E-06  (-0.7461572E-08)
 number of electron     719.9999652 magnetization      -0.0000000
 augmentation part      132.7991051 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.78646140
  Ewald energy   TEWEN  =     -1461.39204951
  -Hartree energ DENC   =    -56072.69216695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26062358
  PAW double counting   =     74463.91643220   -79780.00114665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.77380175
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21050169 eV

  energy without entropy =     -996.21050169  energy(sigma->0) =     -996.21050169


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  27)  ---------------------------------------


    POTLOK:  cpu time      0.5354: real time      0.5367
    SETDIJ:  cpu time      1.0006: real time      1.0029
    TRIAL :  cpu time      1.8099: real time      1.8145
    CORREC:  cpu time      2.3077: real time      2.3134
    CHARGE:  cpu time      0.1356: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time      5.7901: real time      5.8047

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1181907E-06  (-0.6781782E-08)
 number of electron     719.9999652 magnetization      -0.0000000
 augmentation part      132.7990966 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.78646140
  Ewald energy   TEWEN  =     -1461.39204951
  -Hartree energ DENC   =    -56072.69231209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26063202
  PAW double counting   =     74463.91659859   -79780.00084760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.77413035
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21050157 eV

  energy without entropy =     -996.21050157  energy(sigma->0) =     -996.21050157


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4824: real time      0.4836
    SETDIJ:  cpu time      0.9975: real time      0.9999
    TRIAL :  cpu time      1.7764: real time      1.7808
    CORREC:  cpu time      2.3157: real time      2.3215
    CHARGE:  cpu time      0.1523: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      5.7252: real time      5.7396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1048611E-06  (-0.6182464E-08)
 number of electron     719.9999652 magnetization      -0.0000000
 augmentation part      132.7990889 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.78646140
  Ewald energy   TEWEN  =     -1461.39204951
  -Hartree energ DENC   =    -56072.69244867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26063998
  PAW double counting   =     74463.91675709   -79780.00059214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.77441559
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21050147 eV

  energy without entropy =     -996.21050147  energy(sigma->0) =     -996.21050147


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4850: real time      0.4862
    SETDIJ:  cpu time      0.9993: real time      1.0016
    TRIAL :  cpu time      1.8845: real time      1.8892
    CORREC:  cpu time      2.3267: real time      2.3324
    EDDIAG:  cpu time      0.4620: real time      0.4632
    CHARGE:  cpu time      0.1349: real time      0.1352
    --------------------------------------------
      LOOP:  cpu time      6.2933: real time      6.3094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9361247E-07  (-0.5661170E-08)
 number of electron     719.9999652 magnetization      -0.0000000
 augmentation part      132.7990820 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.78646140
  Ewald energy   TEWEN  =     -1461.39204951
  -Hartree energ DENC   =    -56072.69257580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26064741
  PAW double counting   =     74463.91690571   -79780.00037019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.77466638
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21050138 eV

  energy without entropy =     -996.21050138  energy(sigma->0) =     -996.21050138


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.1868


 average (electrostatic) potential at core
  the test charge radii are     0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1-105.8518       2-105.8446       3-105.8492       4-105.8531       5-105.8483
       6-105.8522       7-105.8440       8-105.8472       9-105.8495      10-105.8520
      11-105.8440      12-105.8465      13-105.8540      14-105.8476      15-105.8510
      16-105.8491      17-105.8476      18-105.8468      19 -85.0015      20 -85.0064
      21 -84.9974      22 -85.0006      23 -85.0045      24 -85.0024      25 -85.0031
      26 -85.0007      27 -85.0031      28 -84.9979      29 -85.0030      30 -85.0007
      31 -85.0074      32 -85.0002      33 -85.0041      34 -85.0023      35 -85.0018
      36 -85.0007      37-125.3031      38-125.3015      39-125.2962      40-125.3020
      41-125.3038      42-125.2981      43-125.2995      44-125.3069      45-125.3049
      46-125.3004      47-125.3014      48-125.3057      49-125.3032      50-125.3096
      51-125.2994      52-125.2992      53-125.3046      54-125.3023      55-125.2371
      56-125.2446      57-125.2354      58-125.2294      59-125.2374      60-125.2418
      61-125.2389      62-125.2372      63-125.2376      64-125.2394      65-125.2329
      66-125.2394      67-125.2431      68-125.2408      69-125.2385      70-125.2354
      71-125.2363      72-125.2392      73-125.2515      74-125.2562      75-125.2508
      76-125.2483      77-125.2538      78-125.2484      79-125.2530      80-125.2538
      81-125.2546      82-125.2541      83-125.2525      84-125.2534      85-125.2546
      86-125.2508      87-125.2480      88-125.2462      89-125.2542      90-125.2487
      91-125.2872      92-125.2952      93-125.2824      94-125.2903      95-125.2880
      96-125.2897      97-125.2900      98-125.2854      99-125.2862     100-125.2888
     101-125.2868     102-125.2863     103-125.2894     104-125.2917     105-125.2876
     106-125.2913     107-125.2878     108-125.2872
 
 
 
 E-fermi :  -2.7258     XC(G=0):  -6.1698     alpha+bet : -5.8226

 Fermi energy:        -2.7258308942

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -106.6786      1.00000
      2    -106.6779      1.00000
      3    -106.6770      1.00000
      4    -106.6767      1.00000
      5    -106.6765      1.00000
      6    -106.6758      1.00000
      7    -106.6742      1.00000
      8    -106.6740      1.00000
      9    -106.6739      1.00000
     10    -106.6732      1.00000
     11    -106.6724      1.00000
     12    -106.6722      1.00000
     13    -106.6719      1.00000
     14    -106.6717      1.00000
     15    -106.6713      1.00000
     16    -106.6692      1.00000
     17    -106.6688      1.00000
     18    -106.6687      1.00000
     19     -66.4207      1.00000
     20     -66.4199      1.00000
     21     -66.4190      1.00000
     22     -66.4186      1.00000
     23     -66.4185      1.00000
     24     -66.4177      1.00000
     25     -66.4161      1.00000
     26     -66.4160      1.00000
     27     -66.4158      1.00000
     28     -66.4151      1.00000
     29     -66.4143      1.00000
     30     -66.4143      1.00000
     31     -66.4137      1.00000
     32     -66.4136      1.00000
     33     -66.4134      1.00000
     34     -66.4112      1.00000
     35     -66.4108      1.00000
     36     -66.4107      1.00000
     37     -66.4077      1.00000
     38     -66.4070      1.00000
     39     -66.4062      1.00000
     40     -66.4058      1.00000
     41     -66.4056      1.00000
     42     -66.4050      1.00000
     43     -66.4033      1.00000
     44     -66.4031      1.00000
     45     -66.4031      1.00000
     46     -66.4023      1.00000
     47     -66.4016      1.00000
     48     -66.4013      1.00000
     49     -66.4010      1.00000
     50     -66.4008      1.00000
     51     -66.4004      1.00000
     52     -66.3983      1.00000
     53     -66.3980      1.00000
     54     -66.3978      1.00000
     55     -66.3946      1.00000
     56     -66.3938      1.00000
     57     -66.3930      1.00000
     58     -66.3927      1.00000
     59     -66.3924      1.00000
     60     -66.3918      1.00000
     61     -66.3901      1.00000
     62     -66.3899      1.00000
     63     -66.3898      1.00000
     64     -66.3891      1.00000
     65     -66.3883      1.00000
     66     -66.3881      1.00000
     67     -66.3877      1.00000
     68     -66.3875      1.00000
     69     -66.3871      1.00000
     70     -66.3851      1.00000
     71     -66.3847      1.00000
     72     -66.3846      1.00000
     73     -24.4372      1.00000
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     81     -24.2473      1.00000
     82     -24.2210      1.00000
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     84     -24.2061      1.00000
     85     -24.2045      1.00000
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    489       9.1595      0.00000
    490       9.2215      0.00000
 Fermi energy:        -2.7258308942

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -106.6786      1.00000
      2    -106.6779      1.00000
      3    -106.6770      1.00000
      4    -106.6767      1.00000
      5    -106.6765      1.00000
      6    -106.6758      1.00000
      7    -106.6742      1.00000
      8    -106.6740      1.00000
      9    -106.6739      1.00000
     10    -106.6732      1.00000
     11    -106.6724      1.00000
     12    -106.6722      1.00000
     13    -106.6719      1.00000
     14    -106.6717      1.00000
     15    -106.6713      1.00000
     16    -106.6692      1.00000
     17    -106.6688      1.00000
     18    -106.6687      1.00000
     19     -66.4207      1.00000
     20     -66.4199      1.00000
     21     -66.4190      1.00000
     22     -66.4186      1.00000
     23     -66.4185      1.00000
     24     -66.4177      1.00000
     25     -66.4161      1.00000
     26     -66.4160      1.00000
     27     -66.4158      1.00000
     28     -66.4151      1.00000
     29     -66.4143      1.00000
     30     -66.4143      1.00000
     31     -66.4137      1.00000
     32     -66.4136      1.00000
     33     -66.4134      1.00000
     34     -66.4112      1.00000
     35     -66.4108      1.00000
     36     -66.4107      1.00000
     37     -66.4077      1.00000
     38     -66.4070      1.00000
     39     -66.4062      1.00000
     40     -66.4058      1.00000
     41     -66.4056      1.00000
     42     -66.4050      1.00000
     43     -66.4033      1.00000
     44     -66.4031      1.00000
     45     -66.4031      1.00000
     46     -66.4023      1.00000
     47     -66.4016      1.00000
     48     -66.4013      1.00000
     49     -66.4010      1.00000
     50     -66.4008      1.00000
     51     -66.4004      1.00000
     52     -66.3983      1.00000
     53     -66.3980      1.00000
     54     -66.3978      1.00000
     55     -66.3946      1.00000
     56     -66.3938      1.00000
     57     -66.3930      1.00000
     58     -66.3927      1.00000
     59     -66.3924      1.00000
     60     -66.3918      1.00000
     61     -66.3901      1.00000
     62     -66.3899      1.00000
     63     -66.3898      1.00000
     64     -66.3891      1.00000
     65     -66.3883      1.00000
     66     -66.3881      1.00000
     67     -66.3877      1.00000
     68     -66.3875      1.00000
     69     -66.3871      1.00000
     70     -66.3851      1.00000
     71     -66.3847      1.00000
     72     -66.3846      1.00000
     73     -24.4372      1.00000
     74     -24.3448      1.00000
     75     -24.3431      1.00000
     76     -24.3125      1.00000
     77     -24.3120      1.00000
     78     -24.3112      1.00000
     79     -24.3104      1.00000
     80     -24.2476      1.00000
     81     -24.2473      1.00000
     82     -24.2210      1.00000
     83     -24.2205      1.00000
     84     -24.2061      1.00000
     85     -24.2045      1.00000
     86     -24.1951      1.00000
     87     -24.1946      1.00000
     88     -24.1940      1.00000
     89     -24.1938      1.00000
     90     -24.1738      1.00000
     91     -22.1228      1.00000
     92     -22.1221      1.00000
     93     -22.1209      1.00000
     94     -22.1203      1.00000
     95     -22.1197      1.00000
     96     -22.1185      1.00000
     97     -22.1129      1.00000
     98     -22.1004      1.00000
     99     -22.0996      1.00000
    100     -22.0624      1.00000
    101     -22.0620      1.00000
    102     -21.9747      1.00000
    103     -21.9734      1.00000
    104     -21.9724      1.00000
    105     -21.9720      1.00000
    106     -21.8954      1.00000
    107     -21.8944      1.00000
    108     -21.7688      1.00000
    109     -21.7680      1.00000
    110     -21.7674      1.00000
    111     -21.7524      1.00000
    112     -21.7516      1.00000
    113     -21.7507      1.00000
    114     -21.7499      1.00000
    115     -21.7493      1.00000
    116     -21.7491      1.00000
    117     -21.7476      1.00000
    118     -21.7455      1.00000
    119     -21.7386      1.00000
    120     -21.7384      1.00000
    121     -21.7372      1.00000
    122     -21.7360      1.00000
    123     -21.7349      1.00000
    124     -21.7340      1.00000
    125     -21.7336      1.00000
    126     -21.7333      1.00000
    127     -21.7324      1.00000
    128     -21.7317      1.00000
    129     -21.7310      1.00000
    130     -21.7304      1.00000
    131     -21.7297      1.00000
    132     -21.7259      1.00000
    133     -21.7254      1.00000
    134     -21.7240      1.00000
    135     -21.7232      1.00000
    136     -21.7219      1.00000
    137     -21.7208      1.00000
    138     -21.7185      1.00000
    139     -21.7179      1.00000
    140     -21.7173      1.00000
    141     -21.7155      1.00000
    142     -21.7154      1.00000
    143     -21.7146      1.00000
    144     -21.7138      1.00000
    145     -12.6326      1.00000
    146     -12.1591      1.00000
    147     -12.1579      1.00000
    148     -11.9295      1.00000
    149     -11.9288      1.00000
    150     -11.9278      1.00000
    151     -11.9263      1.00000
    152     -11.6547      1.00000
    153     -11.6544      1.00000
    154     -11.3991      1.00000
    155     -11.3973      1.00000
    156     -11.3789      1.00000
    157     -11.3781      1.00000
    158     -11.3775      1.00000
    159     -11.3774      1.00000
    160     -11.3406      1.00000
    161     -11.3387      1.00000
    162     -11.3382      1.00000
    163     -10.2333      1.00000
    164     -10.0325      1.00000
    165     -10.0322      1.00000
    166     -10.0319      1.00000
    167     -10.0313      1.00000
    168      -9.9948      1.00000
    169      -9.9938      1.00000
    170      -9.7849      1.00000
    171      -9.7839      1.00000
    172      -9.6081      1.00000
    173      -9.6079      1.00000
    174      -9.1719      1.00000
    175      -9.1711      1.00000
    176      -9.1710      1.00000
    177      -9.1698      1.00000
    178      -9.0857      1.00000
    179      -9.0850      1.00000
    180      -8.9611      1.00000
    181      -8.9603      1.00000
    182      -8.9596      1.00000
    183      -8.9593      1.00000
    184      -8.9267      1.00000
    185      -8.8736      1.00000
    186      -8.8733      1.00000
    187      -8.8224      1.00000
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    189      -8.7808      1.00000
    190      -8.7796      1.00000
    191      -8.7791      1.00000
    192      -8.7787      1.00000
    193      -8.7778      1.00000
    194      -8.7773      1.00000
    195      -8.6397      1.00000
    196      -8.5925      1.00000
    197      -8.5917      1.00000
    198      -8.5819      1.00000
    199      -8.5807      1.00000
    200      -8.5801      1.00000
    201      -8.5794      1.00000
    202      -8.5395      1.00000
    203      -8.5250      1.00000
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    208      -8.4818      1.00000
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    210      -8.2682      1.00000
    211      -8.2673      1.00000
    212      -8.2658      1.00000
    213      -8.2648      1.00000
    214      -8.1227      1.00000
    215      -8.1220      1.00000
    216      -8.0532      1.00000
    217      -6.4654      1.00000
    218      -6.4644      1.00000
    219      -6.4538      1.00000
    220      -6.4209      1.00000
    221      -6.4204      1.00000
    222      -6.3931      1.00000
    223      -6.3928      1.00000
    224      -6.3923      1.00000
    225      -6.3919      1.00000
    226      -6.3535      1.00000
    227      -6.3526      1.00000
    228      -6.3270      1.00000
    229      -6.3267      1.00000
    230      -6.2759      1.00000
    231      -6.2469      1.00000
    232      -6.2463      1.00000
    233      -6.2449      1.00000
    234      -6.2446      1.00000
    235      -6.1883      1.00000
    236      -6.1240      1.00000
    237      -6.1233      1.00000
    238      -6.1228      1.00000
    239      -6.1221      1.00000
    240      -6.0205      1.00000
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    242      -6.0159      1.00000
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    250      -5.4737      1.00000
    251      -5.4730      1.00000
    252      -5.4636      1.00000
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    254      -5.4275      1.00000
    255      -5.4272      1.00000
    256      -5.4267      1.00000
    257      -5.4262      1.00000
    258      -5.3779      1.00000
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    260      -5.2295      1.00000
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    262      -5.2197      1.00000
    263      -5.1906      1.00000
    264      -5.1902      1.00000
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    266      -5.1892      1.00000
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    271      -5.1193      1.00000
    272      -5.1184      1.00000
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    274      -5.0863      1.00000
    275      -5.0855      1.00000
    276      -5.0849      1.00000
    277      -5.0838      1.00000
    278      -5.0795      1.00000
    279      -5.0790      1.00000
    280      -5.0744      1.00000
    281      -5.0732      1.00000
    282      -5.0522      1.00000
    283      -5.0515      1.00000
    284      -5.0489      1.00000
    285      -5.0486      1.00000
    286      -5.0480      1.00000
    287      -5.0474      1.00000
    288      -5.0036      1.00000
    289      -5.0030      1.00000
    290      -4.9984      1.00000
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    292      -4.9975      1.00000
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    300      -4.8697      1.00000
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    310      -4.0224      1.00000
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    313      -3.9885      1.00000
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    330      -3.8235      1.00000
    331      -3.8226      1.00000
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    333      -3.8217      1.00000
    334      -3.6544      1.00000
    335      -3.4807      1.00000
    336      -3.4799      1.00000
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    338      -3.4789      1.00000
    339      -3.4650      1.00000
    340      -3.4646      1.00000
    341      -3.3622      1.00000
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    344      -3.3603      1.00000
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    347      -3.2786      1.00000
    348      -3.2776      1.00000
    349      -3.2768      1.00000
    350      -3.2765      1.00000
    351      -3.2652      1.00000
    352      -3.2647      1.00000
    353      -3.1629      1.00000
    354      -3.1619      1.00000
    355      -3.1615      1.00000
    356      -3.1560      1.00000
    357      -3.1558      1.00000
    358      -3.1434      1.00000
    359      -3.1400      1.00000
    360      -3.1394      1.00000
    361       3.3008      0.00000
    362       4.0566      0.00000
    363       4.0582      0.00000
    364       4.7033      0.00000
    365       4.7035      0.00000
    366       4.7046      0.00000
    367       4.7050      0.00000
    368       4.9257      0.00000
    369       4.9261      0.00000
    370       5.1480      0.00000
    371       5.4813      0.00000
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    373       5.4959      0.00000
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    376       5.5432      0.00000
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    378       5.5938      0.00000
    379       5.5952      0.00000
    380       5.5957      0.00000
    381       5.6327      0.00000
    382       6.3361      0.00000
    383       6.3368      0.00000
    384       6.3640      0.00000
    385       6.3661      0.00000
    386       6.4105      0.00000
    387       6.4279      0.00000
    388       6.6938      0.00000
    389       6.6943      0.00000
    390       6.7125      0.00000
    391       6.7156      0.00000
    392       6.7612      0.00000
    393       6.7623      0.00000
    394       6.7627      0.00000
    395       6.7636      0.00000
    396       6.8415      0.00000
    397       6.8421      0.00000
    398       6.8888      0.00000
    399       6.8898      0.00000
    400       6.8924      0.00000
    401       6.8930      0.00000
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    419       7.4009      0.00000
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    423       7.5010      0.00000
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    428       7.5064      0.00000
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    432       7.7275      0.00000
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    450       8.1494      0.00000
    451       8.1768      0.00000
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    454       8.2802      0.00000
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    456       8.3450      0.00000
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    478       8.9287      0.00000
    479       8.9376      0.00000
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    481       9.0005      0.00000
    482       9.0226      0.00000
    483       9.0443      0.00000
    484       9.0450      0.00000
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    490       9.2171      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-68.709  69.203  19.256  -0.009   0.006  -0.006   0.009  -0.006
 69.203 -69.736 -18.935   0.009  -0.006   0.006  -0.009   0.006
 19.256 -18.935   6.186   0.002  -0.001   0.001  -0.002   0.001
 -0.009   0.009   0.002 -66.414   0.002  -0.005  67.091  -0.002
  0.006  -0.006  -0.001   0.002 -66.416  -0.006  -0.002  67.093
 -0.006   0.006   0.001  -0.005  -0.006 -66.421   0.005   0.006
  0.009  -0.009  -0.002  67.091  -0.002   0.005 -68.053   0.002
 -0.006   0.006   0.001  -0.002  67.093   0.006   0.002 -68.055
  0.006  -0.006  -0.001   0.005   0.006  67.098  -0.004  -0.006
  0.002  -0.002   0.000   4.199  -0.000   0.000  -4.227   0.000
 -0.001   0.001  -0.000  -0.000   4.199   0.001   0.000  -4.227
  0.001  -0.001   0.000   0.000   0.001   4.200  -0.000  -0.001
 -0.001   0.002   0.004  -0.003   0.000  -0.002   0.007  -0.001
  0.000  -0.001  -0.001   0.000  -0.001   0.000   0.001   0.002
  0.000  -0.000  -0.001   0.001   0.003   0.002  -0.000  -0.006
 -0.001   0.002   0.005   0.000   0.001  -0.001  -0.001  -0.003
 -0.001   0.001   0.003   0.000  -0.000   0.000   0.001   0.001
  0.003  -0.003  -0.003   0.020  -0.002   0.012  -0.022   0.003
 -0.002   0.002   0.001   0.004   0.005  -0.002  -0.005  -0.005
 -0.001   0.001   0.000  -0.002  -0.019  -0.012   0.002   0.021
  0.005  -0.005  -0.004  -0.002  -0.009   0.008   0.003   0.010
  0.003  -0.003  -0.003   0.003   0.002  -0.008  -0.004  -0.002
 pseudopotential strength for first ion, spin component:           2
-68.709  69.203  19.256  -0.009   0.006  -0.006   0.009  -0.006
 69.203 -69.736 -18.935   0.009  -0.006   0.006  -0.009   0.006
 19.256 -18.935   6.186   0.002  -0.001   0.001  -0.002   0.001
 -0.009   0.009   0.002 -66.414   0.002  -0.005  67.091  -0.002
  0.006  -0.006  -0.001   0.002 -66.416  -0.006  -0.002  67.093
 -0.006   0.006   0.001  -0.005  -0.006 -66.421   0.005   0.006
  0.009  -0.009  -0.002  67.091  -0.002   0.005 -68.053   0.002
 -0.006   0.006   0.001  -0.002  67.093   0.006   0.002 -68.055
  0.006  -0.006  -0.001   0.005   0.006  67.098  -0.004  -0.006
  0.002  -0.002   0.000   4.199  -0.000   0.000  -4.227   0.000
 -0.001   0.001  -0.000  -0.000   4.199   0.001   0.000  -4.227
  0.001  -0.001   0.000   0.000   0.001   4.200  -0.000  -0.001
 -0.001   0.002   0.004  -0.003   0.000  -0.002   0.007  -0.001
  0.000  -0.001  -0.001   0.000  -0.001   0.000   0.001   0.002
  0.000  -0.000  -0.001   0.001   0.003   0.002  -0.000  -0.006
 -0.001   0.002   0.005   0.000   0.001  -0.001  -0.001  -0.003
 -0.001   0.001   0.003   0.000  -0.000   0.000   0.001   0.001
  0.003  -0.003  -0.003   0.020  -0.002   0.012  -0.022   0.003
 -0.002   0.002   0.001   0.004   0.005  -0.002  -0.005  -0.005
 -0.001   0.001   0.000  -0.002  -0.019  -0.012   0.002   0.021
  0.005  -0.005  -0.004  -0.002  -0.009   0.008   0.003   0.010
  0.003  -0.003  -0.003   0.003   0.002  -0.008  -0.004  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.653   1.496   0.965   0.022  -0.009   0.023   0.024  -0.018   0.027   0.010  -0.007   0.012  -0.007  -0.004   0.002  -0.005
  1.496   2.360   0.867   0.025  -0.016   0.025   0.027  -0.025   0.030   0.009  -0.005   0.011  -0.007  -0.004   0.002  -0.005
  0.965   0.867   0.527  -0.005   0.002  -0.003  -0.005   0.004  -0.004  -0.012   0.011  -0.010  -0.008   0.003   0.000  -0.009
  0.022   0.025  -0.005   3.287  -0.008  -0.024   1.249  -0.010  -0.019   0.663   0.001  -0.013  -0.156  -0.073  -0.006   0.020
 -0.009  -0.016   0.002  -0.008   3.301  -0.022  -0.010   1.265  -0.017   0.001   0.662  -0.015   0.021  -0.005   0.153   0.109
  0.023   0.025  -0.003  -0.024  -0.022   3.278  -0.019  -0.017   1.250  -0.013  -0.014   0.653  -0.069   0.021   0.093  -0.108
  0.024   0.027  -0.005   1.249  -0.010  -0.019   1.211  -0.012  -0.015   0.706   0.002  -0.014  -0.159  -0.074  -0.006   0.020
 -0.018  -0.025   0.004  -0.010   1.265  -0.017  -0.012   1.228  -0.012   0.002   0.704  -0.016   0.021  -0.006   0.155   0.110
  0.027   0.030  -0.004  -0.019  -0.017   1.250  -0.015  -0.012   1.222  -0.015  -0.016   0.692  -0.070   0.021   0.094  -0.110
  0.010   0.009  -0.012   0.663   0.001  -0.013   0.706   0.002  -0.015   0.487   0.010  -0.017  -0.090  -0.037  -0.004   0.012
 -0.007  -0.005   0.011   0.001   0.662  -0.014   0.002   0.704  -0.016   0.010   0.475  -0.022   0.014  -0.006   0.087   0.059
  0.012   0.011  -0.010  -0.013  -0.015   0.653  -0.014  -0.016   0.692  -0.017  -0.022   0.456  -0.039   0.014   0.053  -0.060
 -0.007  -0.007  -0.008  -0.156   0.021  -0.069  -0.159   0.021  -0.070  -0.090   0.014  -0.039   0.054   0.010  -0.003   0.007
 -0.004  -0.004   0.003  -0.073  -0.005   0.021  -0.074  -0.006   0.021  -0.037  -0.006   0.014   0.010   0.028   0.001  -0.005
  0.002   0.002   0.000  -0.006   0.153   0.093  -0.006   0.155   0.094  -0.004   0.087   0.053  -0.003   0.001   0.058   0.006
 -0.005  -0.005  -0.009   0.020   0.109  -0.108   0.020   0.110  -0.110   0.012   0.059  -0.060   0.007  -0.005   0.006   0.045
  0.002   0.002  -0.005  -0.074  -0.016   0.105  -0.076  -0.017   0.107  -0.040  -0.009   0.060   0.003   0.007   0.008  -0.015
 -0.000  -0.000  -0.000  -0.009   0.001  -0.004  -0.008   0.001  -0.004  -0.004   0.001  -0.002   0.002   0.001  -0.000   0.000
 -0.000  -0.000  -0.000  -0.004  -0.000   0.001  -0.004  -0.000   0.001  -0.002  -0.000   0.001   0.001   0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.009   0.005  -0.000   0.008   0.005  -0.000   0.004   0.002  -0.000   0.000   0.002   0.000
 -0.000  -0.000  -0.000   0.001   0.006  -0.006   0.001   0.006  -0.006   0.001   0.003  -0.003   0.000  -0.000   0.000   0.002
  0.000   0.000  -0.000  -0.004  -0.001   0.006  -0.004  -0.001   0.006  -0.002  -0.000   0.003   0.000   0.000   0.000  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0044: real time      0.0044
    FORNL :  cpu time      0.2082: real time      0.2087
    STRESS:  cpu time      2.5439: real time      2.5499
    FORCOR:  cpu time      0.4299: real time      0.4310
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   672.78646   672.78646   672.78646
  Ewald    -372.35044  -376.15195  -713.17819     0.58651     1.08723     1.87658
  Hartree 18829.33126 18826.61844 18416.74300     0.87112     0.57159     1.18900
  E(xc)   -4094.61819 -4094.60735 -4094.32575     0.01156     0.00100    -0.00438
  Local  -34334.34212-34327.96948-33583.87925    -1.61286    -1.63214    -3.00260
  n-local  1801.91109  1801.89677  1800.50242    -0.03503     0.02546     0.01391
  augment  3908.81451  3908.86210  3909.49502     0.04034     0.01114    -0.01305
  Kinetic 13588.44529 13588.58382 13591.88293     0.08725    -0.04609    -0.13351
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02213     0.01881     0.02664    -0.05112     0.01820    -0.07404
  in kB      -0.01444     0.01227     0.01738    -0.03335     0.01187    -0.04831
  external pressure =        0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2455.73
      direct lattice vectors                 reciprocal lattice vectors
    13.779556833  0.000012114  0.000563652     0.072571238  0.041905432 -0.000004379
    -6.890118750 11.932210706  0.000000530    -0.000000074  0.083806724 -0.000001031
     0.000795044  0.000183775 14.935680997    -0.000002739 -0.000001584  0.066953760

  length of vectors
    13.779556844 13.778657000 14.935681020     0.083801252  0.083806724  0.066953760


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.207E+03 -.141E+03 0.157E+03   0.206E+03 0.140E+03 -.156E+03   0.500E+00 0.765E+00 -.408E+00
   0.225E+03 -.109E+03 0.157E+03   -.225E+03 0.109E+03 -.156E+03   -.936E+00 0.552E-01 -.406E+00
   -.181E+02 0.250E+03 0.157E+03   0.177E+02 -.249E+03 -.156E+03   0.405E+00 -.841E+00 -.407E+00
   -.225E+03 0.109E+03 -.156E+03   0.224E+03 -.109E+03 0.156E+03   0.912E+00 -.618E-01 0.399E+00
   0.184E+02 -.250E+03 -.157E+03   -.180E+02 0.249E+03 0.156E+03   -.414E+00 0.814E+00 0.387E+00
   0.207E+03 0.140E+03 -.157E+03   -.207E+03 -.140E+03 0.156E+03   -.503E+00 -.746E+00 0.405E+00
   -.180E+02 0.250E+03 0.157E+03   0.176E+02 -.249E+03 -.156E+03   0.408E+00 -.819E+00 -.405E+00
   -.207E+03 -.140E+03 0.156E+03   0.206E+03 0.140E+03 -.156E+03   0.493E+00 0.765E+00 -.411E+00
   -.207E+03 -.140E+03 0.157E+03   0.206E+03 0.140E+03 -.156E+03   0.497E+00 0.742E+00 -.403E+00
   -.185E+02 0.250E+03 0.157E+03   0.181E+02 -.249E+03 -.156E+03   0.416E+00 -.822E+00 -.400E+00
   -.225E+03 0.109E+03 -.157E+03   0.224E+03 -.109E+03 0.156E+03   0.903E+00 -.373E-01 0.394E+00
   -.225E+03 0.109E+03 -.157E+03   0.224E+03 -.109E+03 0.156E+03   0.892E+00 -.280E-01 0.410E+00
   0.225E+03 -.109E+03 0.157E+03   -.224E+03 0.109E+03 -.156E+03   -.917E+00 0.378E-01 -.411E+00
   0.225E+03 -.109E+03 0.157E+03   -.224E+03 0.109E+03 -.156E+03   -.902E+00 0.512E-01 -.405E+00
   0.181E+02 -.250E+03 -.157E+03   -.177E+02 0.249E+03 0.156E+03   -.405E+00 0.810E+00 0.422E+00
   0.207E+03 0.141E+03 -.157E+03   -.206E+03 -.140E+03 0.156E+03   -.484E+00 -.775E+00 0.422E+00
   0.181E+02 -.249E+03 -.157E+03   -.177E+02 0.249E+03 0.156E+03   -.417E+00 0.799E+00 0.401E+00
   0.207E+03 0.141E+03 -.157E+03   -.206E+03 -.140E+03 0.156E+03   -.502E+00 -.765E+00 0.409E+00
   -.155E+02 -.117E+03 -.818E+02   0.153E+02 0.116E+03 0.815E+02   0.144E+00 0.278E+00 0.266E+00
   -.157E+02 -.117E+03 -.821E+02   0.156E+02 0.117E+03 0.818E+02   0.157E+00 0.264E+00 0.293E+00
   0.109E+03 0.448E+02 -.821E+02   -.109E+03 -.448E+02 0.818E+02   -.308E+00 -.105E-01 0.290E+00
   0.109E+03 0.448E+02 -.820E+02   -.109E+03 -.448E+02 0.817E+02   -.301E+00 0.306E-01 0.300E+00
   0.109E+03 0.450E+02 -.820E+02   -.108E+03 -.450E+02 0.818E+02   -.307E+00 -.329E-01 0.289E+00
   -.158E+02 -.117E+03 -.822E+02   0.156E+02 0.116E+03 0.819E+02   0.148E+00 0.262E+00 0.297E+00
   0.931E+02 -.714E+02 0.819E+02   -.930E+02 0.712E+02 -.817E+02   -.156E+00 0.207E+00 -.283E+00
   0.932E+02 -.717E+02 0.820E+02   -.931E+02 0.715E+02 -.818E+02   -.165E+00 0.267E+00 -.283E+00
   -.933E+02 0.718E+02 -.820E+02   0.931E+02 -.716E+02 0.818E+02   0.161E+00 -.278E+00 0.292E+00
   -.932E+02 0.716E+02 -.821E+02   0.931E+02 -.714E+02 0.818E+02   0.175E+00 -.256E+00 0.314E+00
   -.931E+02 0.717E+02 -.820E+02   0.930E+02 -.714E+02 0.817E+02   0.147E+00 -.244E+00 0.286E+00
   0.156E+02 0.117E+03 0.817E+02   -.155E+02 -.116E+03 -.814E+02   -.159E+00 -.256E+00 -.270E+00
   -.109E+03 -.446E+02 0.822E+02   0.108E+03 0.447E+02 -.819E+02   0.315E+00 0.676E-02 -.308E+00
   0.156E+02 0.117E+03 0.818E+02   -.154E+02 -.116E+03 -.815E+02   -.141E+00 -.266E+00 -.262E+00
   0.158E+02 0.117E+03 0.821E+02   -.157E+02 -.116E+03 -.818E+02   -.166E+00 -.276E+00 -.307E+00
   -.109E+03 -.446E+02 0.821E+02   0.108E+03 0.447E+02 -.818E+02   0.293E+00 -.213E-01 -.279E+00
   0.935E+02 -.718E+02 0.822E+02   -.933E+02 0.715E+02 -.819E+02   -.158E+00 0.274E+00 -.311E+00
   -.109E+03 -.448E+02 0.820E+02   0.108E+03 0.448E+02 -.817E+02   0.295E+00 0.225E-01 -.307E+00
   -.149E+03 0.108E+02 -.216E+03   0.153E+03 -.371E+02 0.228E+03   -.417E+01 0.264E+02 -.121E+02
   -.149E+03 0.108E+02 -.216E+03   0.153E+03 -.371E+02 0.228E+03   -.417E+01 0.264E+02 -.120E+02
   0.654E+02 -.135E+03 -.216E+03   -.447E+02 0.151E+03 0.228E+03   -.208E+02 -.168E+02 -.120E+02
   -.833E+02 -.124E+03 0.216E+03   0.108E+03 0.114E+03 -.228E+03   -.249E+02 0.965E+01 0.121E+02
   0.149E+03 -.104E+02 0.216E+03   -.153E+03 0.366E+02 -.228E+03   0.411E+01 -.263E+02 0.121E+02
   0.654E+02 -.134E+03 -.215E+03   -.447E+02 0.151E+03 0.227E+03   -.208E+02 -.167E+02 -.120E+02
   -.840E+02 -.124E+03 0.216E+03   0.109E+03 0.114E+03 -.228E+03   -.250E+02 0.954E+01 0.121E+02
   0.655E+02 -.134E+03 -.216E+03   -.448E+02 0.151E+03 0.228E+03   -.208E+02 -.168E+02 -.121E+02
   0.149E+03 -.106E+02 0.217E+03   -.154E+03 0.369E+02 -.229E+03   0.412E+01 -.264E+02 0.121E+02
   0.149E+03 -.109E+02 0.216E+03   -.153E+03 0.372E+02 -.228E+03   0.417E+01 -.264E+02 0.121E+02
   -.149E+03 0.105E+02 -.216E+03   0.153E+03 -.368E+02 0.229E+03   -.410E+01 0.264E+02 -.121E+02
   -.838E+02 -.124E+03 0.216E+03   0.109E+03 0.114E+03 -.228E+03   -.249E+02 0.960E+01 0.120E+02
   0.839E+02 0.124E+03 -.216E+03   -.109E+03 -.114E+03 0.228E+03   0.249E+02 -.960E+01 -.121E+02
   -.657E+02 0.134E+03 0.216E+03   0.450E+02 -.151E+03 -.228E+03   0.208E+02 0.167E+02 0.121E+02
   0.837E+02 0.124E+03 -.216E+03   -.109E+03 -.114E+03 0.228E+03   0.249E+02 -.961E+01 -.121E+02
   -.656E+02 0.135E+03 0.216E+03   0.449E+02 -.151E+03 -.228E+03   0.208E+02 0.168E+02 0.121E+02
   0.834E+02 0.124E+03 -.216E+03   -.108E+03 -.114E+03 0.228E+03   0.249E+02 -.965E+01 -.121E+02
   -.655E+02 0.134E+03 0.216E+03   0.448E+02 -.151E+03 -.228E+03   0.208E+02 0.167E+02 0.120E+02
   -.210E+03 -.251E+03 0.197E+02   0.206E+03 0.277E+03 -.661E+01   0.368E+01 -.265E+02 -.131E+02
   -.210E+03 -.251E+03 0.197E+02   0.206E+03 0.277E+03 -.662E+01   0.376E+01 -.264E+02 -.131E+02
   0.322E+03 -.562E+02 0.196E+02   -.343E+03 0.398E+02 -.653E+01   0.210E+02 0.165E+02 -.131E+02
   -.113E+03 0.307E+03 0.198E+02   0.137E+03 -.317E+03 -.672E+01   -.248E+02 0.100E+02 -.131E+02
   -.210E+03 -.251E+03 0.198E+02   0.206E+03 0.278E+03 -.673E+01   0.371E+01 -.265E+02 -.131E+02
   0.322E+03 -.558E+02 0.198E+02   -.343E+03 0.394E+02 -.671E+01   0.211E+02 0.165E+02 -.131E+02
   -.112E+03 0.307E+03 0.194E+02   0.137E+03 -.317E+03 -.630E+01   -.247E+02 0.999E+01 -.131E+02
   0.322E+03 -.561E+02 0.201E+02   -.343E+03 0.397E+02 -.704E+01   0.211E+02 0.165E+02 -.131E+02
   -.113E+03 0.307E+03 0.203E+02   0.138E+03 -.317E+03 -.727E+01   -.248E+02 0.100E+02 -.130E+02
   0.113E+03 -.307E+03 -.201E+02   -.137E+03 0.317E+03 0.714E+01   0.248E+02 -.100E+02 0.130E+02
   -.322E+03 0.559E+02 -.202E+02   0.343E+03 -.394E+02 0.723E+01   -.210E+02 -.165E+02 0.130E+02
   0.113E+03 -.307E+03 -.197E+02   -.137E+03 0.317E+03 0.663E+01   0.248E+02 -.101E+02 0.131E+02
   0.112E+03 -.307E+03 -.201E+02   -.137E+03 0.317E+03 0.710E+01   0.248E+02 -.997E+01 0.131E+02
   -.322E+03 0.560E+02 -.192E+02   0.343E+03 -.396E+02 0.616E+01   -.211E+02 -.164E+02 0.131E+02
   -.322E+03 0.563E+02 -.200E+02   0.343E+03 -.399E+02 0.699E+01   -.211E+02 -.165E+02 0.130E+02
   0.210E+03 0.251E+03 -.195E+02   -.206E+03 -.278E+03 0.635E+01   -.366E+01 0.265E+02 0.131E+02
   0.209E+03 0.251E+03 -.202E+02   -.206E+03 -.278E+03 0.719E+01   -.375E+01 0.265E+02 0.130E+02
   0.210E+03 0.251E+03 -.189E+02   -.206E+03 -.277E+03 0.579E+01   -.364E+01 0.264E+02 0.132E+02
   0.601E+02 -.180E+03 -.289E+03   -.389E+02 0.188E+03 0.309E+03   -.212E+02 -.740E+01 -.192E+02
   0.601E+02 -.181E+03 -.289E+03   -.389E+02 0.188E+03 0.308E+03   -.212E+02 -.739E+01 -.191E+02
   0.127E+03 0.142E+03 -.289E+03   -.144E+03 -.128E+03 0.308E+03   0.170E+02 -.147E+02 -.191E+02
   -.601E+02 0.180E+03 0.289E+03   0.390E+02 -.187E+03 -.308E+03   0.212E+02 0.734E+01 0.192E+02
   -.126E+03 -.142E+03 0.289E+03   0.143E+03 0.128E+03 -.308E+03   -.170E+02 0.147E+02 0.191E+02
   0.126E+03 0.142E+03 -.289E+03   -.143E+03 -.127E+03 0.308E+03   0.169E+02 -.147E+02 -.191E+02
   -.602E+02 0.181E+03 0.289E+03   0.391E+02 -.188E+03 -.308E+03   0.212E+02 0.748E+01 0.191E+02
   0.126E+03 0.142E+03 -.290E+03   -.143E+03 -.128E+03 0.309E+03   0.170E+02 -.147E+02 -.191E+02
   -.127E+03 -.142E+03 0.289E+03   0.144E+03 0.128E+03 -.308E+03   -.171E+02 0.146E+02 0.192E+02
   -.126E+03 -.142E+03 0.289E+03   0.143E+03 0.128E+03 -.308E+03   -.170E+02 0.147E+02 0.191E+02
   0.602E+02 -.180E+03 -.289E+03   -.390E+02 0.187E+03 0.308E+03   -.212E+02 -.733E+01 -.191E+02
   -.599E+02 0.180E+03 0.289E+03   0.387E+02 -.188E+03 -.308E+03   0.212E+02 0.740E+01 0.191E+02
   0.186E+03 -.382E+02 0.290E+03   -.181E+03 0.602E+02 -.309E+03   -.422E+01 -.220E+02 0.192E+02
   -.187E+03 0.380E+02 -.289E+03   0.182E+03 -.600E+02 0.308E+03   0.416E+01 0.221E+02 -.191E+02
   0.186E+03 -.382E+02 0.290E+03   -.182E+03 0.602E+02 -.309E+03   -.419E+01 -.221E+02 0.191E+02
   0.187E+03 -.382E+02 0.289E+03   -.183E+03 0.602E+02 -.308E+03   -.419E+01 -.221E+02 0.191E+02
   -.186E+03 0.383E+02 -.290E+03   0.182E+03 -.603E+02 0.309E+03   0.416E+01 0.221E+02 -.192E+02
   -.186E+03 0.379E+02 -.290E+03   0.182E+03 -.598E+02 0.309E+03   0.422E+01 0.221E+02 -.191E+02
   0.159E+03 -.304E+03 -.696E+02   -.170E+03 0.322E+03 0.495E+02   0.103E+02 -.182E+02 0.202E+02
   0.159E+03 -.304E+03 -.697E+02   -.170E+03 0.322E+03 0.495E+02   0.104E+02 -.182E+02 0.202E+02
   0.183E+03 0.290E+03 -.693E+02   -.194E+03 -.308E+03 0.492E+02   0.106E+02 0.182E+02 0.202E+02
   -.343E+03 0.137E+02 -.697E+02   0.364E+03 -.138E+02 0.496E+02   -.210E+02 0.136E+00 0.202E+02
   0.184E+03 0.290E+03 -.693E+02   -.194E+03 -.308E+03 0.491E+02   0.107E+02 0.180E+02 0.202E+02
   0.183E+03 0.290E+03 -.696E+02   -.194E+03 -.307E+03 0.495E+02   0.106E+02 0.180E+02 0.202E+02
   -.342E+03 0.140E+02 -.695E+02   0.363E+03 -.142E+02 0.493E+02   -.209E+02 0.199E+00 0.202E+02
   -.342E+03 0.140E+02 -.694E+02   0.363E+03 -.142E+02 0.492E+02   -.210E+02 0.208E+00 0.202E+02
   0.159E+03 -.303E+03 -.694E+02   -.170E+03 0.322E+03 0.493E+02   0.104E+02 -.182E+02 0.202E+02
   0.343E+03 -.139E+02 0.696E+02   -.363E+03 0.141E+02 -.494E+02   0.210E+02 -.211E+00 -.202E+02
   -.159E+03 0.304E+03 0.696E+02   0.170E+03 -.322E+03 -.494E+02   -.103E+02 0.183E+02 -.202E+02
   0.342E+03 -.141E+02 0.696E+02   -.363E+03 0.143E+02 -.494E+02   0.209E+02 -.235E+00 -.202E+02
   0.342E+03 -.136E+02 0.694E+02   -.363E+03 0.138E+02 -.493E+02   0.209E+02 -.161E+00 -.202E+02
   -.159E+03 0.303E+03 0.693E+02   0.170E+03 -.321E+03 -.492E+02   -.104E+02 0.182E+02 -.202E+02
   -.159E+03 0.304E+03 0.695E+02   0.170E+03 -.322E+03 -.493E+02   -.104E+02 0.182E+02 -.202E+02
   -.183E+03 -.290E+03 0.696E+02   0.194E+03 0.308E+03 -.495E+02   -.107E+02 -.181E+02 -.202E+02
   -.183E+03 -.290E+03 0.694E+02   0.194E+03 0.308E+03 -.492E+02   -.106E+02 -.181E+02 -.202E+02
   -.183E+03 -.290E+03 0.695E+02   0.194E+03 0.308E+03 -.494E+02   -.106E+02 -.181E+02 -.202E+02
 -----------------------------------------------------------------------------------------------
   0.557E+00 0.220E+00 -.114E+00   -.117E-11 0.682E-12 0.540E-12   -.556E+00 -.234E+00 0.974E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -3.75043     11.89878     13.40161        -0.019463      0.028508      0.016458
     -1.53938      2.73473     13.40218        -0.024426     -0.017901      0.009785
      5.29175      9.23096     13.40291         0.017158      0.000808      0.005006
      8.42988      9.19786      1.53452         0.023956      0.007985     -0.011016
      1.59847      2.70168      1.53477        -0.026980      0.009232     -0.022322
     10.64090      0.03365      1.53444         0.006339     -0.020940     -0.011946
     -1.59810      5.25327      8.42344         0.012096     -0.020065      0.012465
      3.13920      7.92080      8.42424         0.002003      0.035089      0.002640
     10.02864      3.94401      3.44477        -0.003702      0.006726      0.024574
      5.29153      1.27615      3.44455         0.017195     -0.014472      0.016205
      1.54079      5.22033     11.49126         0.003486      0.010225     -0.015061
      8.43041      1.24227      6.51223         0.006322      0.027265     -0.016516
     -1.54051     10.68980      8.42371        -0.024113     -0.022734     -0.003441
      5.34929      6.71216      3.44599        -0.014094     -0.012252      0.006969
      1.59884     10.65655     11.49014        -0.016659     -0.004398      0.002974
     -3.13857      7.98911     11.49049         0.010838     -0.039111     -0.000121
      8.48903      6.67964      6.51255        -0.029151     -0.013763     -0.014378
      3.75086      4.01157      6.51270         0.002026     -0.038135     -0.009509
     -1.53272      2.73467      1.60935        -0.005217      0.028143     -0.010286
     -1.53269     10.69043     11.56575        -0.000077     -0.009613      0.005267
     -1.60170      5.25983     11.56567         0.003761     -0.021852     -0.009946
      5.28666      1.28147      6.58689         0.003444      0.029000     -0.002373
      5.28791      9.23770      1.61025        -0.023793     -0.035189     -0.002888
      5.35672      6.71271      6.58873        -0.012189      0.012310     -0.009625
     -3.13529      7.99474      8.34808        -0.017116     -0.025402      0.009005
      3.75470      4.01705      3.36974        -0.020206      0.029599      0.013868
      3.13554      7.91546     11.56633         0.015386     -0.017667      0.006541
     10.02495      3.93762      6.58762         0.039446     -0.002170      0.020506
     -3.75502     11.89255      1.60911         0.024301      0.004803     -0.002430
      1.53362      5.21953      8.34890        -0.008128     -0.020221      0.000025
      1.60185     10.64983      8.34813         0.035351      0.026653     -0.004829
      8.42306      1.24258      3.36976         0.011100     -0.006486      0.011758
      8.42338      9.19805     13.32734         0.003839     -0.034046     -0.017067
      8.49211      6.67277      3.37027         0.001600      0.002585      0.017549
     10.64502      0.03930     13.32683         0.015241      0.024517     -0.002812
      1.60272      2.69484     13.32770        -0.001495      0.042665     -0.016018
     11.81322      1.28499      1.84445         0.009489     -0.008963     -0.011256
     -1.96606      9.24020     11.79960         0.020334      0.007010     -0.007605
     -0.12929      5.60996     11.79860        -0.004303      0.020876     -0.004094
     -2.09721      6.89291      8.11437        -0.010657      0.046509      0.009948
      1.96849      6.66897      8.11437        -0.019864     -0.000552      0.014529
      6.75975      1.62998      6.81952        -0.012752      0.011847     -0.005440
      4.79491     10.87198     13.09277         0.002253      0.014565      0.004808
      6.76041      9.58671      1.84424        -0.009534      0.017686     -0.007065
     -4.92240     10.64760     13.09118        -0.024253      0.001914      0.008861
      8.85650      2.69232      3.13529        -0.010932      0.012004      0.010744
      4.92180      5.26312      6.82348         0.025772      0.012627     -0.005864
      4.79294      2.91655      3.13583         0.018895      0.004749      0.003806
      2.09662      9.01579     11.80008        -0.016741     -0.010962     -0.011246
      0.12906     10.30180      8.11410         0.020827     -0.019976      0.008399
      8.98695      5.03874      6.82219        -0.010412     -0.010402     -0.012424
      0.13010      2.34522     13.09371         0.027899     -0.020796      0.008281
      2.09743      1.06185      1.84379        -0.006033     -0.033232     -0.005205
      7.01928      6.32396      3.13739         0.019312     -0.019824      0.006760
     11.44441      3.68403      2.48578        -0.001897      0.009426      0.025101
     -2.33563     11.63868     12.44205         0.013147      0.013618      0.023495
     -2.02062      4.09039     12.44243        -0.017255      0.003159      0.029097
     11.24873      4.15748      7.46384        -0.010500     -0.009054      0.016782
      4.55475      7.66266      7.46465         0.015653      0.002229      0.022835
      4.86620      0.11239      7.46299        -0.015896     -0.013095      0.039366
      4.35782      8.13614     12.44357         0.005562     -0.010195      0.021954
      4.86715      8.06751      2.48598        -0.004425      0.019403      0.012778
      4.35954      0.18061      2.48333         0.009346     -0.002330      0.034489
     -4.35906      7.77499      7.47254         0.003446      0.010111     -0.022512
      2.02220      3.86549     12.45202         0.008444     -0.016522     -0.017492
      2.53126      3.79737      2.49414        -0.007009      0.006307     -0.027221
      2.53179     11.75063     12.45098         0.000018      0.013687     -0.020362
      8.91235      7.84170      2.49399         0.013276      0.021466     -0.045049
      2.02323     11.81973      7.47205         0.005270     -0.030600     -0.011635
      2.33488      4.27023      7.47215         0.007054     -0.015352     -0.031107
     -4.55297      8.24839     12.45153        -0.012623     -0.001004     -0.023156
      9.22449      0.29422      2.49254         0.013327     -0.023025     -0.034067
     -0.06437      2.87378      1.98237         0.011256     -0.016264     -0.016761
     -0.06391     10.82949     11.93739        -0.004147     -0.013218     -0.012408
     -2.45670      6.46193     11.93694         0.002598      0.024042     -0.011236
      0.06480      5.08195      7.97632         0.005140      0.017810      0.017345
      2.45663      9.44673      7.97723        -0.031470      0.009610      0.008841
      4.43353      2.48518      6.95920         0.016206     -0.002882     -0.011436
      6.95448      9.05743     12.95548         0.016723      0.021628      0.016074
      4.43304     10.43979      1.98246         0.010065      0.016137     -0.007987
      2.45817      1.49361     12.95481        -0.003803     -0.028939      0.012224
      9.34680      5.47025      2.99876        -0.018175     -0.006356      0.005219
      6.82591      6.85068      6.95907        -0.005878     -0.014481     -0.006724
      6.95467      1.10370      2.99809        -0.027156      0.015206      0.014437
     -2.52077      9.33513      7.97560         0.035254      0.026122      0.008863
      2.52199      6.57348     11.93797        -0.006398      0.026575     -0.012512
      4.36888      5.35838      2.99779         0.018204     -0.005460      0.007515
     11.25873      1.38142     12.95557         0.002344     -0.022361      0.007466
     -4.36856     10.55141      1.98188        -0.024173     -0.000346     -0.007347
      9.41038      2.59659      6.95961        -0.018067      0.004293     -0.007774
     -1.75487      3.11940      0.14628         0.001568     -0.000739      0.016477
     -1.75578     11.07444     10.10303        -0.000590      0.011814     -0.003630
     -1.82322      4.87299     10.10326        -0.009087      0.004042     -0.005469
      3.58048      7.91587     10.10370         0.004079     -0.003843      0.005809
      5.06379      0.89700      5.12438        -0.006922     -0.006117     -0.022947
      5.06562      8.85343      0.14721        -0.001690     -0.002500      0.005175
     -3.31207     11.89197      0.14602         0.003209     -0.001887     -0.011829
     10.46971      3.93714      5.12514        -0.001761      0.000234     -0.022182
      5.13345      7.09708      5.12587         0.000819      0.000730     -0.004449
     -3.57961      7.99565      9.81097        -0.001210      0.000858     -0.002425
      1.75591      4.83385      9.81168        -0.000145      0.003766     -0.011694
      3.31102      4.01818      4.83271        -0.005262     -0.002352      0.003310
     10.20233      0.03901     14.78981        -0.014763      0.000179      0.018454
      8.64667      8.81417     14.79006        -0.004908     -0.000215      0.018793
      8.64652      0.85785      4.83241        -0.000661     -0.004468     -0.006722
      1.82479     11.03575      9.81073        -0.002665     -0.002233      0.000011
      1.82457      3.08039     14.79021         0.005220     -0.003214      0.016710
      8.71498      7.05828      4.83281         0.003923      0.001820      0.004564
 -----------------------------------------------------------------------------------
    total drift:                                0.001112     -0.014075     -0.016860


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -996.21050138 eV

  energy  without entropy=     -996.21050138  energy(sigma->0) =     -996.21050138
 
 d Force = 0.4152372E-04[-0.308E-04, 0.114E-03]  d Energy = 0.1137972E-03-0.723E-04
 d Force =-0.1340884E+01[-0.134E+01,-0.134E+01]  d Ewald  =-0.1382698E+01 0.418E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.4704: real time      1.4739


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.02213     -0.05134     -0.07404
     -0.05112      0.01881      0.01819
     -0.07404      0.01820      0.02664
  FORCES: max atom, RMS     0.051638    0.027631
  FORCE total and by dimension    0.287154    0.046509
  Stress total and by dimension    0.135750    0.074042


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0208: real time      0.0210
    FEWALD:  cpu time      0.0031: real time      0.0031
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      41295.02 KBytes
  max/ min on nodes  :       1539.89        909.52

    ORTHCH:  cpu time      0.1525: real time      0.1528
    POTLOK:  cpu time      1.4731: real time      1.4765
    EDDIAG:  cpu time      0.4719: real time      0.4730
    CHARGE:  cpu time      0.1419: real time      0.1423
     LOOP+:  cpu time    175.4504: real time    175.9274


--------------------------------------- Ionic step       10  -------------------------------------------




--------------------------------------- Iteration     10(   1)  ---------------------------------------


    POTLOK:  cpu time      0.4673: real time      0.4685
    SETDIJ:  cpu time      1.0100: real time      1.0124
    TRIAL :  cpu time      1.8221: real time      1.8267
    CORREC:  cpu time      2.4086: real time      2.4146
    CHARGE:  cpu time      0.1455: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      5.8605: real time      5.8748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3608813E-01  (-0.2646319E-01)
 number of electron     719.9999658 magnetization       0.0000000
 augmentation part      132.7558403 magnetization      -0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56071.98851307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.12758533
  PAW double counting   =     74466.49405155   -79783.25079919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17009.11998856
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.17441334 eV

  energy without entropy =     -996.17441334  energy(sigma->0) =     -996.17441334


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4762: real time      0.4774
    SETDIJ:  cpu time      1.0108: real time      1.0132
    TRIAL :  cpu time      1.7902: real time      1.7947
    CORREC:  cpu time      2.3650: real time      2.3708
    CHARGE:  cpu time      0.1361: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      5.7794: real time      5.7939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2691073E-01  (-0.4261653E-02)
 number of electron     719.9999657 magnetization      -0.0000000
 augmentation part      132.8717260 magnetization      -0.0000068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56076.94981901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.34524621
  PAW double counting   =     74460.67208138   -79774.19448950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.63759374
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20132407 eV

  energy without entropy =     -996.20132407  energy(sigma->0) =     -996.20132407


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4702: real time      0.4714
    SETDIJ:  cpu time      1.0022: real time      1.0046
    TRIAL :  cpu time      1.7515: real time      1.7559
    CORREC:  cpu time      2.3529: real time      2.3587
    CHARGE:  cpu time      0.1464: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      5.7244: real time      5.7385

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4670355E-02  (-0.3197316E-02)
 number of electron     719.9999657 magnetization      -0.0000000
 augmentation part      132.8171702 magnetization      -0.0000107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56075.89233171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.26793630
  PAW double counting   =     74458.79928510   -79777.73495451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17003.20918020
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20599442 eV

  energy without entropy =     -996.20599442  energy(sigma->0) =     -996.20599442


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4744: real time      0.4755
    SETDIJ:  cpu time      0.9973: real time      0.9997
    TRIAL :  cpu time      1.7822: real time      1.7867
    CORREC:  cpu time      2.3732: real time      2.3790
    CHARGE:  cpu time      0.1529: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      5.7811: real time      5.7955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3074360E-02  (-0.1077322E-02)
 number of electron     719.9999657 magnetization      -0.0000000
 augmentation part      132.7817254 magnetization      -0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56074.97676378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.20273241
  PAW double counting   =     74460.62417430   -79777.40614991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.21631242
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20906878 eV

  energy without entropy =     -996.20906878  energy(sigma->0) =     -996.20906878


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4743: real time      0.4755
    SETDIJ:  cpu time      1.0033: real time      1.0057
    TRIAL :  cpu time      1.8151: real time      1.8196
    CORREC:  cpu time      2.3170: real time      2.3228
    CHARGE:  cpu time      0.1406: real time      0.1409
    --------------------------------------------
      LOOP:  cpu time      5.7513: real time      5.7660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9896559E-03  (-0.1183912E-02)
 number of electron     719.9999657 magnetization      -0.0000000
 augmentation part      132.8300268 magnetization       0.0000344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56074.94272024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.20526575
  PAW double counting   =     74460.54432341   -79775.81910817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.76106980
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21005844 eV

  energy without entropy =     -996.21005844  energy(sigma->0) =     -996.21005844


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4787: real time      0.4798
    SETDIJ:  cpu time      1.0086: real time      1.0109
    TRIAL :  cpu time      1.7532: real time      1.7576
    CORREC:  cpu time      2.6907: real time      2.6974
    CHARGE:  cpu time      0.1666: real time      0.1670
    --------------------------------------------
      LOOP:  cpu time      6.0985: real time      6.1139

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8082449E-03  (-0.5410620E-03)
 number of electron     719.9999657 magnetization      -0.0000000
 augmentation part      132.8008001 magnetization       0.0000111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56074.70591023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.20958933
  PAW double counting   =     74457.44953711   -79774.95424459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.77308892
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21086668 eV

  energy without entropy =     -996.21086668  energy(sigma->0) =     -996.21086668


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4781: real time      0.4793
    SETDIJ:  cpu time      1.0084: real time      1.0108
    TRIAL :  cpu time      1.8725: real time      1.8772
    CORREC:  cpu time      2.2893: real time      2.2949
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      5.7859: real time      5.8004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3236231E-03  (-0.8090468E-04)
 number of electron     719.9999657 magnetization      -0.0000000
 augmentation part      132.7966671 magnetization       0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56074.84944287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.21664004
  PAW double counting   =     74458.07175591   -79774.20288995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.01050405
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21119031 eV

  energy without entropy =     -996.21119031  energy(sigma->0) =     -996.21119031


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4762: real time      0.4773
    SETDIJ:  cpu time      1.0035: real time      1.0059
    TRIAL :  cpu time      1.7451: real time      1.7495
    CORREC:  cpu time      1.9246: real time      1.9292
    CHARGE:  cpu time      0.1412: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time      5.2917: real time      5.3048

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3393376E-04  ( 0.1015861E-02)
 number of electron     719.9999657 magnetization      -0.0000000
 augmentation part      132.8044155 magnetization       0.0000047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56074.89736750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.21848625
  PAW double counting   =     74458.21539176   -79774.14796334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.16302201
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21122424 eV

  energy without entropy =     -996.21122424  energy(sigma->0) =     -996.21122424


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5085: real time      0.5097
    SETDIJ:  cpu time      1.0092: real time      1.0115
    TRIAL :  cpu time      1.7944: real time      1.7989
    CORREC:  cpu time      2.3423: real time      2.3481
    CHARGE:  cpu time      0.1359: real time      0.1362
    --------------------------------------------
      LOOP:  cpu time      5.7910: real time      5.8056

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1183154E-03  (-0.2115107E-04)
 number of electron     719.9999657 magnetization      -0.0000000
 augmentation part      132.8028311 magnetization       0.0000042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56074.91708347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.21869902
  PAW double counting   =     74458.15462218   -79774.44577316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.78505773
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21134256 eV

  energy without entropy =     -996.21134256  energy(sigma->0) =     -996.21134256


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4840: real time      0.4852
    SETDIJ:  cpu time      1.0045: real time      1.0069
    TRIAL :  cpu time      1.8402: real time      1.8448
    CORREC:  cpu time      2.3421: real time      2.3479
    CHARGE:  cpu time      0.1349: real time      0.1353
    --------------------------------------------
      LOOP:  cpu time      5.8070: real time      5.8212

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7802155E-05  (-0.7395622E-05)
 number of electron     719.9999657 magnetization      -0.0000000
 augmentation part      132.8012698 magnetization       0.0000037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56074.94393757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.21987364
  PAW double counting   =     74458.22316145   -79774.43695241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.83674607
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21135036 eV

  energy without entropy =     -996.21135036  energy(sigma->0) =     -996.21135036


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4703: real time      0.4714
    SETDIJ:  cpu time      1.0103: real time      1.0127
    TRIAL :  cpu time      1.7989: real time      1.8035
    CORREC:  cpu time      2.3371: real time      2.3429
    CHARGE:  cpu time      0.1355: real time      0.1358
    --------------------------------------------
      LOOP:  cpu time      5.7536: real time      5.7678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5291804E-06  (-0.1741438E-04)
 number of electron     719.9999657 magnetization      -0.0000000
 augmentation part      132.7999752 magnetization       0.0000028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56074.95209748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22039018
  PAW double counting   =     74458.25575458   -79774.39646941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.90217830
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21134983 eV

  energy without entropy =     -996.21134983  energy(sigma->0) =     -996.21134983


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4961: real time      0.4973
    SETDIJ:  cpu time      1.0961: real time      1.0987
    TRIAL :  cpu time      1.8595: real time      1.8642
    CORREC:  cpu time      1.9105: real time      1.9150
    CHARGE:  cpu time      0.1423: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      5.5057: real time      5.5191

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2140977E-04  ( 0.1031619E-04)
 number of electron     719.9999657 magnetization       0.0000000
 augmentation part      132.8008272 magnetization       0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56074.96533743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22131965
  PAW double counting   =     74458.29179908   -79774.37388674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.94851640
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21137124 eV

  energy without entropy =     -996.21137124  energy(sigma->0) =     -996.21137124


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4695: real time      0.4706
    SETDIJ:  cpu time      1.0015: real time      1.0039
    TRIAL :  cpu time      1.8386: real time      1.8432
    CORREC:  cpu time      2.2927: real time      2.2984
    CHARGE:  cpu time      0.1402: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      5.7438: real time      5.7578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2382441E-04  (-0.5196890E-05)
 number of electron     719.9999657 magnetization       0.0000000
 augmentation part      132.8003609 magnetization       0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56074.95935607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22116466
  PAW double counting   =     74458.27597414   -79774.39995206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.91247634
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21139506 eV

  energy without entropy =     -996.21139506  energy(sigma->0) =     -996.21139506


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4788: real time      0.4799
    SETDIJ:  cpu time      1.0083: real time      1.0106
    TRIAL :  cpu time      1.9375: real time      1.9965
    CORREC:  cpu time      2.4193: real time      2.4253
    CHARGE:  cpu time      0.1509: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      5.9957: real time      6.0649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4139758E-05  (-0.1074734E-04)
 number of electron     719.9999657 magnetization       0.0000000
 augmentation part      132.8004015 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56074.95761021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22123070
  PAW double counting   =     74458.27687685   -79774.38031687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.93483028
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21139920 eV

  energy without entropy =     -996.21139920  energy(sigma->0) =     -996.21139920


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4741: real time      0.4752
    SETDIJ:  cpu time      1.0036: real time      1.0060
    TRIAL :  cpu time      1.8020: real time      1.8066
    CORREC:  cpu time      2.4534: real time      2.4594
    CHARGE:  cpu time      0.1391: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      5.8734: real time      5.8879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1484070E-04  (-0.3421137E-05)
 number of electron     719.9999657 magnetization       0.0000000
 augmentation part      132.8000835 magnetization       0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56074.94971784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22115095
  PAW double counting   =     74458.26070034   -79774.36990256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.93689554
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21141404 eV

  energy without entropy =     -996.21141404  energy(sigma->0) =     -996.21141404


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4676: real time      0.4687
    SETDIJ:  cpu time      1.0042: real time      1.0066
    TRIAL :  cpu time      1.7972: real time      1.8017
    CORREC:  cpu time      9.5579: real time      9.5815
    CHARGE:  cpu time      0.1352: real time      0.1356
    --------------------------------------------
      LOOP:  cpu time     12.9649: real time     12.9970

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3484805E-05  (-0.8738581E-05)
 number of electron     719.9999657 magnetization       0.0000000
 augmentation part      132.8004444 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56074.94656169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22113926
  PAW double counting   =     74458.25878250   -79774.35512307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.95290513
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21141753 eV

  energy without entropy =     -996.21141753  energy(sigma->0) =     -996.21141753


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4717: real time      0.4728
    SETDIJ:  cpu time      1.0086: real time      1.0110
    TRIAL :  cpu time      1.7472: real time      1.7516
    CORREC:  cpu time      2.3501: real time      2.3559
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      5.7157: real time      5.7302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2359864E-04  (-0.3424270E-06)
 number of electron     719.9999657 magnetization       0.0000000
 augmentation part      132.8002011 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56074.92114966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22051760
  PAW double counting   =     74458.22695584   -79774.35147306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.94954245
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21144113 eV

  energy without entropy =     -996.21144113  energy(sigma->0) =     -996.21144113


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4783: real time      0.4795
    SETDIJ:  cpu time      1.0117: real time      1.0141
    TRIAL :  cpu time      1.8684: real time      1.8731
    CORREC:  cpu time      2.3229: real time      2.3286
    CHARGE:  cpu time      0.1482: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      5.8308: real time      5.8452

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1581764E-05  (-0.1239647E-06)
 number of electron     719.9999657 magnetization       0.0000000
 augmentation part      132.8000850 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56074.92216389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22059392
  PAW double counting   =     74458.22897758   -79774.34262007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.95947769
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21143954 eV

  energy without entropy =     -996.21143954  energy(sigma->0) =     -996.21143954


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4717: real time      0.4728
    SETDIJ:  cpu time      1.0048: real time      1.0072
    TRIAL :  cpu time      1.7633: real time      1.7678
    CORREC:  cpu time      2.2992: real time      2.3049
    CHARGE:  cpu time      0.1354: real time      0.1358
    --------------------------------------------
      LOOP:  cpu time      5.6753: real time      5.6898

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7640338E-06  (-0.1017047E-06)
 number of electron     719.9999657 magnetization       0.0000000
 augmentation part      132.7999982 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56074.92279640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22063325
  PAW double counting   =     74458.22994053   -79774.33835588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.96411089
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21143878 eV

  energy without entropy =     -996.21143878  energy(sigma->0) =     -996.21143878


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4877: real time      0.4888
    SETDIJ:  cpu time      1.0132: real time      1.0156
    TRIAL :  cpu time      1.8198: real time      1.8244
    CORREC:  cpu time      2.3484: real time      2.3542
    CHARGE:  cpu time      0.1493: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time      5.8196: real time      5.8340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6216433E-06  (-0.8643178E-07)
 number of electron     719.9999657 magnetization       0.0000000
 augmentation part      132.7999316 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56074.92324642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22066171
  PAW double counting   =     74458.23061912   -79774.33515723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.96756594
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21143816 eV

  energy without entropy =     -996.21143816  energy(sigma->0) =     -996.21143816


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4902: real time      0.4914
    SETDIJ:  cpu time      1.0152: real time      1.0176
    TRIAL :  cpu time      1.9443: real time      1.9491
    CORREC:  cpu time      2.3508: real time      2.3567
    CHARGE:  cpu time      0.1457: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      5.9475: real time      5.9622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5763286E-06  (-0.7566174E-07)
 number of electron     719.9999657 magnetization       0.0000000
 augmentation part      132.7998788 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56074.92356570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22068238
  PAW double counting   =     74458.23113646   -79774.33272318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.97021815
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21143758 eV

  energy without entropy =     -996.21143758  energy(sigma->0) =     -996.21143758


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4849: real time      0.4860
    SETDIJ:  cpu time      1.0013: real time      1.0037
    TRIAL :  cpu time      1.7971: real time      1.8017
    CORREC:  cpu time      2.3176: real time      2.3233
    CHARGE:  cpu time      0.1434: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      5.7454: real time      5.7600

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5412730E-06  (-0.6748085E-07)
 number of electron     719.9999657 magnetization       0.0000000
 augmentation part      132.7998361 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56074.92379009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22069741
  PAW double counting   =     74458.23157077   -79774.33084239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.97232336
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21143704 eV

  energy without entropy =     -996.21143704  energy(sigma->0) =     -996.21143704


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4689: real time      0.4700
    SETDIJ:  cpu time      1.0027: real time      1.0051
    TRIAL :  cpu time      1.8175: real time      1.8221
    CORREC:  cpu time      2.3558: real time      2.3616
    CHARGE:  cpu time      0.1499: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      5.7958: real time      5.8103

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4810427E-06  (-0.6142357E-07)
 number of electron     719.9999657 magnetization       0.0000000
 augmentation part      132.7998006 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56074.92394315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22070820
  PAW double counting   =     74458.23196845   -79774.32937982
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.97404085
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21143656 eV

  energy without entropy =     -996.21143656  energy(sigma->0) =     -996.21143656


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4703: real time      0.4715
    SETDIJ:  cpu time      1.0012: real time      1.0036
    TRIAL :  cpu time      1.8540: real time      1.8587
    CORREC:  cpu time      2.6781: real time      2.6847
    CHARGE:  cpu time      0.1350: real time      0.1353
    --------------------------------------------
      LOOP:  cpu time      6.1399: real time      6.1551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4026078E-06  (-0.5652403E-07)
 number of electron     719.9999657 magnetization       0.0000000
 augmentation part      132.7997709 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56074.92404475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22071594
  PAW double counting   =     74458.23234545   -79774.32823300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.97547041
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21143616 eV

  energy without entropy =     -996.21143616  energy(sigma->0) =     -996.21143616


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4708: real time      0.4719
    SETDIJ:  cpu time      1.0101: real time      1.0125
    TRIAL :  cpu time      1.7889: real time      1.7934
    CORREC:  cpu time      2.3296: real time      2.3354
    CHARGE:  cpu time      0.1348: real time      0.1352
    --------------------------------------------
      LOOP:  cpu time      5.7352: real time      5.7496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3356981E-06  (-0.5218118E-07)
 number of electron     719.9999657 magnetization       0.0000000
 augmentation part      132.7997456 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56074.92410411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22072119
  PAW double counting   =     74458.23271446   -79774.32733507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.97668290
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21143582 eV

  energy without entropy =     -996.21143582  energy(sigma->0) =     -996.21143582


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4956: real time      0.4968
    SETDIJ:  cpu time      1.1217: real time      1.1244
    TRIAL :  cpu time      1.8542: real time      1.8588
    CORREC:  cpu time      2.3694: real time      2.3753
    CHARGE:  cpu time      0.1403: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      5.9822: real time      5.9972

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2991874E-06  (-0.4864471E-07)
 number of electron     719.9999657 magnetization       0.0000000
 augmentation part      132.7997237 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56074.92412802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22072435
  PAW double counting   =     74458.23308811   -79774.32664431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.97772626
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21143552 eV

  energy without entropy =     -996.21143552  energy(sigma->0) =     -996.21143552


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4795: real time      0.4807
    SETDIJ:  cpu time      1.0045: real time      1.0068
    TRIAL :  cpu time      1.7827: real time      1.7872
    CORREC:  cpu time      2.2950: real time      2.3007
    CHARGE:  cpu time      0.1403: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      5.7030: real time      5.7173

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2786692E-06  (-0.4603097E-07)
 number of electron     719.9999657 magnetization       0.0000000
 augmentation part      132.7997044 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56074.92412186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22072579
  PAW double counting   =     74458.23348059   -79774.32612740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.97864296
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21143524 eV

  energy without entropy =     -996.21143524  energy(sigma->0) =     -996.21143524


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4681: real time      0.4692
    SETDIJ:  cpu time      1.0006: real time      1.0030
    TRIAL :  cpu time      1.8100: real time      1.8146
    CORREC:  cpu time      2.3188: real time      2.3245
    CHARGE:  cpu time      0.1356: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time      5.7340: real time      5.7486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2465385E-06  (-0.4380299E-07)
 number of electron     719.9999657 magnetization       0.0000000
 augmentation part      132.7996872 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56074.92409022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22072577
  PAW double counting   =     74458.23390350   -79774.32575807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.97946658
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21143500 eV

  energy without entropy =     -996.21143500  energy(sigma->0) =     -996.21143500


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  29)  ---------------------------------------


    POTLOK:  cpu time      0.5044: real time      0.5056
    SETDIJ:  cpu time      1.0068: real time      1.0092
    TRIAL :  cpu time      1.7607: real time      1.7651
    CORREC:  cpu time      2.3207: real time      2.3265
    CHARGE:  cpu time      0.1346: real time      0.1349
    --------------------------------------------
      LOOP:  cpu time      5.7284: real time      5.7426

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2095476E-06  (-0.4192922E-07)
 number of electron     719.9999657 magnetization       0.0000000
 augmentation part      132.7996718 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56074.92403563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22072445
  PAW double counting   =     74458.23435766   -79774.32551553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.98021635
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21143479 eV

  energy without entropy =     -996.21143479  energy(sigma->0) =     -996.21143479


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4692: real time      0.4703
    SETDIJ:  cpu time      0.9985: real time      1.0009
    TRIAL :  cpu time      1.7601: real time      1.7645
    CORREC:  cpu time      2.3478: real time      2.3536
    CHARGE:  cpu time      0.1347: real time      0.1350
    --------------------------------------------
      LOOP:  cpu time      5.7115: real time      5.7258

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1784210E-06  (-0.4040976E-07)
 number of electron     719.9999657 magnetization       0.0000000
 augmentation part      132.7996577 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56074.92395994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22072194
  PAW double counting   =     74458.23484556   -79774.32538485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.98090792
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21143461 eV

  energy without entropy =     -996.21143461  energy(sigma->0) =     -996.21143461


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4777: real time      0.4789
    SETDIJ:  cpu time      1.0018: real time      1.0042
    TRIAL :  cpu time      1.8136: real time      1.8182
    CORREC:  cpu time      2.4406: real time      2.4466
    CHARGE:  cpu time      0.1367: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      5.8719: real time      5.8864

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1526641E-06  (-0.3928168E-07)
 number of electron     719.9999657 magnetization       0.0000000
 augmentation part      132.7996450 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56074.92386552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22071839
  PAW double counting   =     74458.23536722   -79774.32535391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.98155125
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21143446 eV

  energy without entropy =     -996.21143446  energy(sigma->0) =     -996.21143446


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4858: real time      0.4870
    SETDIJ:  cpu time      0.9993: real time      1.0017
    TRIAL :  cpu time      1.9304: real time      1.9352
    CORREC:  cpu time      2.3074: real time      2.3131
    CHARGE:  cpu time      0.1352: real time      0.1355
    --------------------------------------------
      LOOP:  cpu time      5.8596: real time      5.8741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1302687E-06  (-0.3843344E-07)
 number of electron     719.9999657 magnetization       0.0000000
 augmentation part      132.7996332 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56074.92375477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22071394
  PAW double counting   =     74458.23592555   -79774.32541622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.98215344
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21143433 eV

  energy without entropy =     -996.21143433  energy(sigma->0) =     -996.21143433


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4965: real time      0.4977
    SETDIJ:  cpu time      1.0013: real time      1.0037
    TRIAL :  cpu time      1.7743: real time      1.7788
    CORREC:  cpu time      2.3722: real time      2.3781
    CHARGE:  cpu time      0.1655: real time      0.1659
    --------------------------------------------
      LOOP:  cpu time      5.8108: real time      5.8275

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1104927E-06  (-0.3788871E-07)
 number of electron     719.9999657 magnetization       0.0000000
 augmentation part      132.7996223 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56074.92362807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22070864
  PAW double counting   =     74458.23652185   -79774.32556402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.98272322
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21143422 eV

  energy without entropy =     -996.21143422  energy(sigma->0) =     -996.21143422


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  34)  ---------------------------------------


    POTLOK:  cpu time      0.5481: real time      0.5494
    SETDIJ:  cpu time      1.0053: real time      1.0076
    TRIAL :  cpu time      1.8353: real time      1.8399
    CORREC:  cpu time      2.3952: real time      2.4011
    EDDIAG:  cpu time      0.4679: real time      0.4690
    CHARGE:  cpu time      0.1403: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      6.3928: real time      6.4089

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9246287E-07  (-0.3761434E-07)
 number of electron     719.9999657 magnetization       0.0000000
 augmentation part      132.7996121 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.70327403
  Ewald energy   TEWEN  =     -1458.82516941
  -Hartree energ DENC   =    -56074.92348539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22070249
  PAW double counting   =     74458.23715839   -79774.32579155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.98326866
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21143412 eV

  energy without entropy =     -996.21143412  energy(sigma->0) =     -996.21143412


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.1311


 average (electrostatic) potential at core
  the test charge radii are     0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1-105.8501       2-105.8490       3-105.8511       4-105.8492       5-105.8483
       6-105.8488       7-105.8493       8-105.8502       9-105.8495      10-105.8492
      11-105.8487      12-105.8491      13-105.8495      14-105.8500      15-105.8511
      16-105.8508      17-105.8492      18-105.8493      19 -85.0032      20 -85.0031
      21 -85.0048      22 -85.0049      23 -85.0020      24 -85.0020      25 -85.0026
      26 -85.0030      27 -85.0040      28 -85.0036      29 -85.0039      30 -85.0025
      31 -85.0015      32 -85.0048      33 -85.0034      34 -85.0038      35 -85.0034
      36 -85.0031      37-125.3007      38-125.3005      39-125.3004      40-125.3017
      41-125.3019      42-125.2997      43-125.2993      44-125.3009      45-125.3002
      46-125.3006      47-125.3006      48-125.3029      49-125.3017      50-125.3014
      51-125.3014      52-125.3005      53-125.3032      54-125.3027      55-125.2385
      56-125.2404      57-125.2406      58-125.2378      59-125.2372      60-125.2407
      61-125.2410      62-125.2376      63-125.2393      64-125.2388      65-125.2384
      66-125.2391      67-125.2429      68-125.2383      69-125.2376      70-125.2377
      71-125.2384      72-125.2399      73-125.2522      74-125.2535      75-125.2562
      76-125.2521      77-125.2516      78-125.2546      79-125.2544      80-125.2507
      81-125.2543      82-125.2549      83-125.2523      84-125.2551      85-125.2510
      86-125.2526      87-125.2512      88-125.2497      89-125.2520      90-125.2524
      91-125.2897      92-125.2891      93-125.2887      94-125.2915      95-125.2889
      96-125.2887      97-125.2895      98-125.2885      99-125.2888     100-125.2893
     101-125.2886     102-125.2883     103-125.2890     104-125.2896     105-125.2902
     106-125.2895     107-125.2895     108-125.2892
 
 
 
 E-fermi :  -2.7273     XC(G=0):  -6.1694     alpha+bet : -5.8218

 Fermi energy:        -2.7273369198

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -106.6759      1.00000
      2    -106.6757      1.00000
      3    -106.6756      1.00000
      4    -106.6749      1.00000
      5    -106.6748      1.00000
      6    -106.6746      1.00000
      7    -106.6742      1.00000
      8    -106.6742      1.00000
      9    -106.6742      1.00000
     10    -106.6741      1.00000
     11    -106.6740      1.00000
     12    -106.6739      1.00000
     13    -106.6739      1.00000
     14    -106.6739      1.00000
     15    -106.6737      1.00000
     16    -106.6736      1.00000
     17    -106.6735      1.00000
     18    -106.6731      1.00000
     19     -66.4177      1.00000
     20     -66.4176      1.00000
     21     -66.4176      1.00000
     22     -66.4168      1.00000
     23     -66.4168      1.00000
     24     -66.4166      1.00000
     25     -66.4162      1.00000
     26     -66.4162      1.00000
     27     -66.4161      1.00000
     28     -66.4160      1.00000
     29     -66.4159      1.00000
     30     -66.4159      1.00000
     31     -66.4158      1.00000
     32     -66.4158      1.00000
     33     -66.4156      1.00000
     34     -66.4156      1.00000
     35     -66.4155      1.00000
     36     -66.4150      1.00000
     37     -66.4051      1.00000
     38     -66.4049      1.00000
     39     -66.4047      1.00000
     40     -66.4040      1.00000
     41     -66.4039      1.00000
     42     -66.4037      1.00000
     43     -66.4033      1.00000
     44     -66.4033      1.00000
     45     -66.4033      1.00000
     46     -66.4033      1.00000
     47     -66.4032      1.00000
     48     -66.4031      1.00000
     49     -66.4031      1.00000
     50     -66.4030      1.00000
     51     -66.4028      1.00000
     52     -66.4027      1.00000
     53     -66.4026      1.00000
     54     -66.4022      1.00000
     55     -66.3918      1.00000
     56     -66.3916      1.00000
     57     -66.3915      1.00000
     58     -66.3907      1.00000
     59     -66.3907      1.00000
     60     -66.3905      1.00000
     61     -66.3901      1.00000
     62     -66.3901      1.00000
     63     -66.3901      1.00000
     64     -66.3900      1.00000
     65     -66.3899      1.00000
     66     -66.3899      1.00000
     67     -66.3898      1.00000
     68     -66.3897      1.00000
     69     -66.3896      1.00000
     70     -66.3895      1.00000
     71     -66.3894      1.00000
     72     -66.3891      1.00000
     73     -24.4367      1.00000
     74     -24.3438      1.00000
     75     -24.3430      1.00000
     76     -24.3114      1.00000
     77     -24.3112      1.00000
     78     -24.3109      1.00000
     79     -24.3105      1.00000
     80     -24.2471      1.00000
     81     -24.2468      1.00000
     82     -24.2203      1.00000
     83     -24.2201      1.00000
     84     -24.2052      1.00000
     85     -24.2044      1.00000
     86     -24.1944      1.00000
     87     -24.1942      1.00000
     88     -24.1938      1.00000
     89     -24.1937      1.00000
     90     -24.1735      1.00000
     91     -22.1211      1.00000
     92     -22.1208      1.00000
     93     -22.1208      1.00000
     94     -22.1205      1.00000
     95     -22.1201      1.00000
     96     -22.1200      1.00000
     97     -22.1130      1.00000
     98     -22.1005      1.00000
     99     -22.1002      1.00000
    100     -22.0623      1.00000
    101     -22.0620      1.00000
    102     -21.9740      1.00000
    103     -21.9731      1.00000
    104     -21.9728      1.00000
    105     -21.9727      1.00000
    106     -21.8958      1.00000
    107     -21.8952      1.00000
    108     -21.7693      1.00000
    109     -21.7675      1.00000
    110     -21.7671      1.00000
    111     -21.7514      1.00000
    112     -21.7508      1.00000
    113     -21.7506      1.00000
    114     -21.7502      1.00000
    115     -21.7500      1.00000
    116     -21.7497      1.00000
    117     -21.7483      1.00000
    118     -21.7451      1.00000
    119     -21.7386      1.00000
    120     -21.7377      1.00000
    121     -21.7376      1.00000
    122     -21.7371      1.00000
    123     -21.7344      1.00000
    124     -21.7338      1.00000
    125     -21.7337      1.00000
    126     -21.7331      1.00000
    127     -21.7329      1.00000
    128     -21.7322      1.00000
    129     -21.7308      1.00000
    130     -21.7301      1.00000
    131     -21.7297      1.00000
    132     -21.7241      1.00000
    133     -21.7239      1.00000
    134     -21.7238      1.00000
    135     -21.7235      1.00000
    136     -21.7206      1.00000
    137     -21.7204      1.00000
    138     -21.7186      1.00000
    139     -21.7179      1.00000
    140     -21.7178      1.00000
    141     -21.7161      1.00000
    142     -21.7158      1.00000
    143     -21.7155      1.00000
    144     -21.7151      1.00000
    145     -12.6333      1.00000
    146     -12.1596      1.00000
    147     -12.1587      1.00000
    148     -11.9293      1.00000
    149     -11.9290      1.00000
    150     -11.9285      1.00000
    151     -11.9284      1.00000
    152     -11.6556      1.00000
    153     -11.6550      1.00000
    154     -11.3993      1.00000
    155     -11.3988      1.00000
    156     -11.3792      1.00000
    157     -11.3788      1.00000
    158     -11.3787      1.00000
    159     -11.3785      1.00000
    160     -11.3417      1.00000
    161     -11.3396      1.00000
    162     -11.3386      1.00000
    163     -10.2331      1.00000
    164     -10.0321      1.00000
    165     -10.0317      1.00000
    166     -10.0314      1.00000
    167     -10.0312      1.00000
    168      -9.9949      1.00000
    169      -9.9945      1.00000
    170      -9.7857      1.00000
    171      -9.7848      1.00000
    172      -9.6075      1.00000
    173      -9.6073      1.00000
    174      -9.1724      1.00000
    175      -9.1714      1.00000
    176      -9.1711      1.00000
    177      -9.1705      1.00000
    178      -9.0864      1.00000
    179      -9.0853      1.00000
    180      -8.9598      1.00000
    181      -8.9595      1.00000
    182      -8.9593      1.00000
    183      -8.9591      1.00000
    184      -8.9272      1.00000
    185      -8.8732      1.00000
    186      -8.8726      1.00000
    187      -8.8225      1.00000
    188      -8.8223      1.00000
    189      -8.7804      1.00000
    190      -8.7801      1.00000
    191      -8.7795      1.00000
    192      -8.7787      1.00000
    193      -8.7784      1.00000
    194      -8.7781      1.00000
    195      -8.6401      1.00000
    196      -8.5923      1.00000
    197      -8.5916      1.00000
    198      -8.5827      1.00000
    199      -8.5817      1.00000
    200      -8.5811      1.00000
    201      -8.5808      1.00000
    202      -8.5388      1.00000
    203      -8.5246      1.00000
    204      -8.5244      1.00000
    205      -8.4874      1.00000
    206      -8.4863      1.00000
    207      -8.4837      1.00000
    208      -8.4835      1.00000
    209      -8.4278      1.00000
    210      -8.2683      1.00000
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    361       3.3004      0.00000
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    448       8.1458      0.00000
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    489       9.1566      0.00000
    490       9.2195      0.00000
 Fermi energy:        -2.7273369198

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -106.6759      1.00000
      2    -106.6757      1.00000
      3    -106.6756      1.00000
      4    -106.6749      1.00000
      5    -106.6748      1.00000
      6    -106.6746      1.00000
      7    -106.6742      1.00000
      8    -106.6742      1.00000
      9    -106.6742      1.00000
     10    -106.6741      1.00000
     11    -106.6740      1.00000
     12    -106.6739      1.00000
     13    -106.6739      1.00000
     14    -106.6739      1.00000
     15    -106.6737      1.00000
     16    -106.6736      1.00000
     17    -106.6735      1.00000
     18    -106.6731      1.00000
     19     -66.4177      1.00000
     20     -66.4176      1.00000
     21     -66.4176      1.00000
     22     -66.4168      1.00000
     23     -66.4168      1.00000
     24     -66.4166      1.00000
     25     -66.4162      1.00000
     26     -66.4162      1.00000
     27     -66.4161      1.00000
     28     -66.4160      1.00000
     29     -66.4159      1.00000
     30     -66.4159      1.00000
     31     -66.4158      1.00000
     32     -66.4158      1.00000
     33     -66.4156      1.00000
     34     -66.4156      1.00000
     35     -66.4155      1.00000
     36     -66.4150      1.00000
     37     -66.4051      1.00000
     38     -66.4049      1.00000
     39     -66.4047      1.00000
     40     -66.4040      1.00000
     41     -66.4039      1.00000
     42     -66.4037      1.00000
     43     -66.4033      1.00000
     44     -66.4033      1.00000
     45     -66.4033      1.00000
     46     -66.4033      1.00000
     47     -66.4032      1.00000
     48     -66.4031      1.00000
     49     -66.4031      1.00000
     50     -66.4030      1.00000
     51     -66.4028      1.00000
     52     -66.4027      1.00000
     53     -66.4026      1.00000
     54     -66.4022      1.00000
     55     -66.3918      1.00000
     56     -66.3916      1.00000
     57     -66.3915      1.00000
     58     -66.3907      1.00000
     59     -66.3907      1.00000
     60     -66.3905      1.00000
     61     -66.3901      1.00000
     62     -66.3901      1.00000
     63     -66.3901      1.00000
     64     -66.3900      1.00000
     65     -66.3899      1.00000
     66     -66.3899      1.00000
     67     -66.3898      1.00000
     68     -66.3897      1.00000
     69     -66.3896      1.00000
     70     -66.3895      1.00000
     71     -66.3894      1.00000
     72     -66.3891      1.00000
     73     -24.4367      1.00000
     74     -24.3438      1.00000
     75     -24.3430      1.00000
     76     -24.3114      1.00000
     77     -24.3112      1.00000
     78     -24.3109      1.00000
     79     -24.3105      1.00000
     80     -24.2471      1.00000
     81     -24.2468      1.00000
     82     -24.2203      1.00000
     83     -24.2201      1.00000
     84     -24.2052      1.00000
     85     -24.2044      1.00000
     86     -24.1944      1.00000
     87     -24.1942      1.00000
     88     -24.1938      1.00000
     89     -24.1937      1.00000
     90     -24.1735      1.00000
     91     -22.1211      1.00000
     92     -22.1208      1.00000
     93     -22.1208      1.00000
     94     -22.1205      1.00000
     95     -22.1201      1.00000
     96     -22.1200      1.00000
     97     -22.1130      1.00000
     98     -22.1005      1.00000
     99     -22.1002      1.00000
    100     -22.0623      1.00000
    101     -22.0620      1.00000
    102     -21.9740      1.00000
    103     -21.9731      1.00000
    104     -21.9728      1.00000
    105     -21.9727      1.00000
    106     -21.8958      1.00000
    107     -21.8952      1.00000
    108     -21.7693      1.00000
    109     -21.7675      1.00000
    110     -21.7671      1.00000
    111     -21.7514      1.00000
    112     -21.7508      1.00000
    113     -21.7506      1.00000
    114     -21.7502      1.00000
    115     -21.7500      1.00000
    116     -21.7497      1.00000
    117     -21.7483      1.00000
    118     -21.7451      1.00000
    119     -21.7386      1.00000
    120     -21.7377      1.00000
    121     -21.7376      1.00000
    122     -21.7371      1.00000
    123     -21.7344      1.00000
    124     -21.7338      1.00000
    125     -21.7337      1.00000
    126     -21.7331      1.00000
    127     -21.7329      1.00000
    128     -21.7322      1.00000
    129     -21.7308      1.00000
    130     -21.7301      1.00000
    131     -21.7297      1.00000
    132     -21.7241      1.00000
    133     -21.7239      1.00000
    134     -21.7238      1.00000
    135     -21.7235      1.00000
    136     -21.7206      1.00000
    137     -21.7204      1.00000
    138     -21.7186      1.00000
    139     -21.7179      1.00000
    140     -21.7178      1.00000
    141     -21.7161      1.00000
    142     -21.7158      1.00000
    143     -21.7155      1.00000
    144     -21.7151      1.00000
    145     -12.6333      1.00000
    146     -12.1596      1.00000
    147     -12.1587      1.00000
    148     -11.9293      1.00000
    149     -11.9290      1.00000
    150     -11.9285      1.00000
    151     -11.9284      1.00000
    152     -11.6556      1.00000
    153     -11.6550      1.00000
    154     -11.3993      1.00000
    155     -11.3988      1.00000
    156     -11.3792      1.00000
    157     -11.3788      1.00000
    158     -11.3787      1.00000
    159     -11.3785      1.00000
    160     -11.3417      1.00000
    161     -11.3396      1.00000
    162     -11.3386      1.00000
    163     -10.2331      1.00000
    164     -10.0321      1.00000
    165     -10.0317      1.00000
    166     -10.0314      1.00000
    167     -10.0312      1.00000
    168      -9.9949      1.00000
    169      -9.9945      1.00000
    170      -9.7857      1.00000
    171      -9.7848      1.00000
    172      -9.6075      1.00000
    173      -9.6073      1.00000
    174      -9.1724      1.00000
    175      -9.1714      1.00000
    176      -9.1711      1.00000
    177      -9.1705      1.00000
    178      -9.0864      1.00000
    179      -9.0853      1.00000
    180      -8.9598      1.00000
    181      -8.9595      1.00000
    182      -8.9593      1.00000
    183      -8.9591      1.00000
    184      -8.9272      1.00000
    185      -8.8732      1.00000
    186      -8.8726      1.00000
    187      -8.8225      1.00000
    188      -8.8223      1.00000
    189      -8.7804      1.00000
    190      -8.7801      1.00000
    191      -8.7795      1.00000
    192      -8.7787      1.00000
    193      -8.7784      1.00000
    194      -8.7781      1.00000
    195      -8.6401      1.00000
    196      -8.5923      1.00000
    197      -8.5916      1.00000
    198      -8.5827      1.00000
    199      -8.5817      1.00000
    200      -8.5811      1.00000
    201      -8.5808      1.00000
    202      -8.5388      1.00000
    203      -8.5246      1.00000
    204      -8.5244      1.00000
    205      -8.4874      1.00000
    206      -8.4863      1.00000
    207      -8.4837      1.00000
    208      -8.4835      1.00000
    209      -8.4278      1.00000
    210      -8.2683      1.00000
    211      -8.2680      1.00000
    212      -8.2673      1.00000
    213      -8.2668      1.00000
    214      -8.1235      1.00000
    215      -8.1231      1.00000
    216      -8.0542      1.00000
    217      -6.4649      1.00000
    218      -6.4643      1.00000
    219      -6.4539      1.00000
    220      -6.4204      1.00000
    221      -6.4200      1.00000
    222      -6.3926      1.00000
    223      -6.3923      1.00000
    224      -6.3922      1.00000
    225      -6.3921      1.00000
    226      -6.3533      1.00000
    227      -6.3527      1.00000
    228      -6.3274      1.00000
    229      -6.3268      1.00000
    230      -6.2758      1.00000
    231      -6.2460      1.00000
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    235      -6.1876      1.00000
    236      -6.1233      1.00000
    237      -6.1228      1.00000
    238      -6.1226      1.00000
    239      -6.1224      1.00000
    240      -6.0202      1.00000
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    242      -6.0156      1.00000
    243      -6.0156      1.00000
    244      -5.6523      1.00000
    245      -5.6517      1.00000
    246      -5.6257      1.00000
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    248      -5.5948      1.00000
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    255      -5.4273      1.00000
    256      -5.4271      1.00000
    257      -5.4268      1.00000
    258      -5.3775      1.00000
    259      -5.3773      1.00000
    260      -5.2299      1.00000
    261      -5.2294      1.00000
    262      -5.2203      1.00000
    263      -5.1899      1.00000
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    265      -5.1896      1.00000
    266      -5.1894      1.00000
    267      -5.1566      1.00000
    268      -5.1561      1.00000
    269      -5.1205      1.00000
    270      -5.1203      1.00000
    271      -5.1200      1.00000
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    273      -5.0952      1.00000
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    276      -5.0855      1.00000
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    280      -5.0743      1.00000
    281      -5.0737      1.00000
    282      -5.0521      1.00000
    283      -5.0520      1.00000
    284      -5.0491      1.00000
    285      -5.0486      1.00000
    286      -5.0483      1.00000
    287      -5.0482      1.00000
    288      -5.0037      1.00000
    289      -5.0035      1.00000
    290      -4.9977      1.00000
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    292      -4.9976      1.00000
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    294      -4.9899      1.00000
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    297      -4.9313      1.00000
    298      -4.9270      1.00000
    299      -4.9264      1.00000
    300      -4.8700      1.00000
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    302      -4.8341      1.00000
    303      -4.8339      1.00000
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    306      -4.7450      1.00000
    307      -4.0238      1.00000
    308      -4.0236      1.00000
    309      -4.0232      1.00000
    310      -4.0231      1.00000
    311      -4.0084      1.00000
    312      -4.0083      1.00000
    313      -3.9884      1.00000
    314      -3.9793      1.00000
    315      -3.9783      1.00000
    316      -3.9541      1.00000
    317      -3.9535      1.00000
    318      -3.9219      1.00000
    319      -3.9216      1.00000
    320      -3.9215      1.00000
    321      -3.9210      1.00000
    322      -3.9196      1.00000
    323      -3.9190      1.00000
    324      -3.8972      1.00000
    325      -3.8633      1.00000
    326      -3.8627      1.00000
    327      -3.8617      1.00000
    328      -3.8378      1.00000
    329      -3.8375      1.00000
    330      -3.8233      1.00000
    331      -3.8228      1.00000
    332      -3.8226      1.00000
    333      -3.8224      1.00000
    334      -3.6553      1.00000
    335      -3.4804      1.00000
    336      -3.4801      1.00000
    337      -3.4800      1.00000
    338      -3.4798      1.00000
    339      -3.4651      1.00000
    340      -3.4646      1.00000
    341      -3.3619      1.00000
    342      -3.3616      1.00000
    343      -3.3614      1.00000
    344      -3.3611      1.00000
    345      -3.2929      1.00000
    346      -3.2923      1.00000
    347      -3.2785      1.00000
    348      -3.2782      1.00000
    349      -3.2778      1.00000
    350      -3.2774      1.00000
    351      -3.2658      1.00000
    352      -3.2655      1.00000
    353      -3.1627      1.00000
    354      -3.1623      1.00000
    355      -3.1617      1.00000
    356      -3.1568      1.00000
    357      -3.1565      1.00000
    358      -3.1436      1.00000
    359      -3.1403      1.00000
    360      -3.1402      1.00000
    361       3.3004      0.00000
    362       4.0573      0.00000
    363       4.0577      0.00000
    364       4.7027      0.00000
    365       4.7031      0.00000
    366       4.7034      0.00000
    367       4.7036      0.00000
    368       4.9255      0.00000
    369       4.9259      0.00000
    370       5.1482      0.00000
    371       5.4809      0.00000
    372       5.4816      0.00000
    373       5.4944      0.00000
    374       5.4964      0.00000
    375       5.5406      0.00000
    376       5.5425      0.00000
    377       5.5925      0.00000
    378       5.5925      0.00000
    379       5.5941      0.00000
    380       5.5944      0.00000
    381       5.6325      0.00000
    382       6.3348      0.00000
    383       6.3353      0.00000
    384       6.3638      0.00000
    385       6.3661      0.00000
    386       6.4087      0.00000
    387       6.4248      0.00000
    388       6.6934      0.00000
    389       6.6941      0.00000
    390       6.7112      0.00000
    391       6.7141      0.00000
    392       6.7617      0.00000
    393       6.7623      0.00000
    394       6.7629      0.00000
    395       6.7633      0.00000
    396       6.8409      0.00000
    397       6.8416      0.00000
    398       6.8871      0.00000
    399       6.8878      0.00000
    400       6.8915      0.00000
    401       6.8922      0.00000
    402       6.8941      0.00000
    403       6.8945      0.00000
    404       6.9160      0.00000
    405       6.9857      0.00000
    406       6.9866      0.00000
    407       6.9873      0.00000
    408       6.9880      0.00000
    409       7.0243      0.00000
    410       7.0332      0.00000
    411       7.1841      0.00000
    412       7.2053      0.00000
    413       7.2070      0.00000
    414       7.2257      0.00000
    415       7.2272      0.00000
    416       7.3913      0.00000
    417       7.3919      0.00000
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    419       7.3983      0.00000
    420       7.4241      0.00000
    421       7.4251      0.00000
    422       7.4319      0.00000
    423       7.5008      0.00000
    424       7.5011      0.00000
    425       7.5017      0.00000
    426       7.5022      0.00000
    427       7.5050      0.00000
    428       7.5054      0.00000
    429       7.6030      0.00000
    430       7.6074      0.00000
    431       7.6573      0.00000
    432       7.7266      0.00000
    433       7.7270      0.00000
    434       7.7277      0.00000
    435       7.7282      0.00000
    436       7.8276      0.00000
    437       7.8325      0.00000
    438       7.8445      0.00000
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    444       8.0198      0.00000
    445       8.0207      0.00000
    446       8.0751      0.00000
    447       8.1449      0.00000
    448       8.1458      0.00000
    449       8.1462      0.00000
    450       8.1474      0.00000
    451       8.1777      0.00000
    452       8.2782      0.00000
    453       8.2793      0.00000
    454       8.2800      0.00000
    455       8.2808      0.00000
    456       8.3433      0.00000
    457       8.3436      0.00000
    458       8.3526      0.00000
    459       8.3548      0.00000
    460       8.4048      0.00000
    461       8.4941      0.00000
    462       8.4952      0.00000
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    464       8.6532      0.00000
    465       8.6540      0.00000
    466       8.6546      0.00000
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    469       8.7650      0.00000
    470       8.7652      0.00000
    471       8.7660      0.00000
    472       8.7672      0.00000
    473       8.7744      0.00000
    474       8.7752      0.00000
    475       8.9017      0.00000
    476       8.9024      0.00000
    477       8.9267      0.00000
    478       8.9277      0.00000
    479       8.9351      0.00000
    480       8.9366      0.00000
    481       8.9977      0.00000
    482       9.0210      0.00000
    483       9.0426      0.00000
    484       9.0434      0.00000
    485       9.0455      0.00000
    486       9.0505      0.00000
    487       9.0734      0.00000
    488       9.1188      0.00000
    489       9.1331      0.00000
    490       9.2147      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-68.708  69.202  19.256  -0.009   0.006  -0.006   0.009  -0.006
 69.202 -69.736 -18.934   0.009  -0.006   0.006  -0.009   0.006
 19.256 -18.934   6.186   0.002  -0.001   0.001  -0.002   0.001
 -0.009   0.009   0.002 -66.412   0.002  -0.005  67.089  -0.002
  0.006  -0.006  -0.001   0.002 -66.415  -0.006  -0.002  67.092
 -0.006   0.006   0.001  -0.005  -0.006 -66.420   0.005   0.006
  0.009  -0.009  -0.002  67.089  -0.002   0.005 -68.051   0.002
 -0.006   0.006   0.001  -0.002  67.092   0.006   0.002 -68.054
  0.006  -0.006  -0.001   0.005   0.006  67.097  -0.004  -0.006
  0.002  -0.002   0.000   4.199  -0.000   0.000  -4.227   0.000
 -0.001   0.001  -0.000  -0.000   4.199   0.001   0.000  -4.227
  0.001  -0.001   0.000   0.000   0.001   4.200  -0.000  -0.001
 -0.001   0.002   0.004  -0.003   0.000  -0.002   0.007  -0.001
  0.000  -0.001  -0.001   0.000  -0.001   0.000   0.001   0.002
  0.000  -0.000  -0.001   0.001   0.003   0.002  -0.000  -0.006
 -0.001   0.002   0.005   0.000   0.001  -0.001  -0.001  -0.003
 -0.001   0.001   0.003   0.000  -0.000   0.000   0.001   0.001
  0.003  -0.004  -0.003   0.020  -0.002   0.011  -0.022   0.003
 -0.002   0.002   0.001   0.004   0.005  -0.002  -0.005  -0.005
 -0.001   0.001   0.000  -0.002  -0.019  -0.012   0.002   0.021
  0.004  -0.005  -0.004  -0.002  -0.008   0.008   0.003   0.010
  0.003  -0.003  -0.003   0.003   0.002  -0.007  -0.004  -0.002
 pseudopotential strength for first ion, spin component:           2
-68.708  69.202  19.256  -0.009   0.006  -0.006   0.009  -0.006
 69.202 -69.736 -18.934   0.009  -0.006   0.006  -0.009   0.006
 19.256 -18.934   6.186   0.002  -0.001   0.001  -0.002   0.001
 -0.009   0.009   0.002 -66.412   0.002  -0.005  67.089  -0.002
  0.006  -0.006  -0.001   0.002 -66.415  -0.006  -0.002  67.092
 -0.006   0.006   0.001  -0.005  -0.006 -66.420   0.005   0.006
  0.009  -0.009  -0.002  67.089  -0.002   0.005 -68.051   0.002
 -0.006   0.006   0.001  -0.002  67.092   0.006   0.002 -68.054
  0.006  -0.006  -0.001   0.005   0.006  67.097  -0.004  -0.006
  0.002  -0.002   0.000   4.199  -0.000   0.000  -4.227   0.000
 -0.001   0.001  -0.000  -0.000   4.199   0.001   0.000  -4.227
  0.001  -0.001   0.000   0.000   0.001   4.200  -0.000  -0.001
 -0.001   0.002   0.004  -0.003   0.000  -0.002   0.007  -0.001
  0.000  -0.001  -0.001   0.000  -0.001   0.000   0.001   0.002
  0.000  -0.000  -0.001   0.001   0.003   0.002  -0.000  -0.006
 -0.001   0.002   0.005   0.000   0.001  -0.001  -0.001  -0.003
 -0.001   0.001   0.003   0.000  -0.000   0.000   0.001   0.001
  0.003  -0.004  -0.003   0.020  -0.002   0.011  -0.022   0.003
 -0.002   0.002   0.001   0.004   0.005  -0.002  -0.005  -0.005
 -0.001   0.001   0.000  -0.002  -0.019  -0.012   0.002   0.021
  0.004  -0.005  -0.004  -0.002  -0.008   0.008   0.003   0.010
  0.003  -0.003  -0.003   0.003   0.002  -0.007  -0.004  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.652   1.495   0.964   0.025  -0.008   0.021   0.029  -0.014   0.025   0.012  -0.005   0.011  -0.008  -0.004   0.002  -0.005
  1.495   2.359   0.866   0.026  -0.017   0.025   0.030  -0.023   0.029   0.011  -0.003   0.010  -0.008  -0.004   0.002  -0.004
  0.964   0.866   0.527  -0.005   0.003  -0.003  -0.005   0.004  -0.004  -0.012   0.011  -0.010  -0.008   0.003   0.000  -0.009
  0.025   0.026  -0.005   3.287  -0.008  -0.024   1.249  -0.010  -0.020   0.663   0.001  -0.013  -0.156  -0.073  -0.006   0.020
 -0.008  -0.017   0.003  -0.008   3.301  -0.021  -0.010   1.264  -0.016   0.001   0.662  -0.014   0.021  -0.005   0.153   0.109
  0.021   0.025  -0.003  -0.024  -0.021   3.278  -0.020  -0.016   1.250  -0.013  -0.014   0.652  -0.068   0.021   0.093  -0.108
  0.029   0.030  -0.005   1.249  -0.010  -0.020   1.211  -0.012  -0.015   0.706   0.002  -0.015  -0.159  -0.074  -0.006   0.020
 -0.014  -0.023   0.004  -0.010   1.264  -0.016  -0.012   1.227  -0.011   0.002   0.704  -0.016   0.021  -0.005   0.155   0.110
  0.025   0.029  -0.004  -0.020  -0.016   1.250  -0.015  -0.011   1.221  -0.015  -0.016   0.692  -0.069   0.021   0.094  -0.109
  0.012   0.011  -0.012   0.663   0.001  -0.013   0.706   0.002  -0.015   0.487   0.010  -0.017  -0.090  -0.037  -0.004   0.012
 -0.005  -0.003   0.011   0.001   0.662  -0.014   0.002   0.704  -0.016   0.010   0.475  -0.021   0.014  -0.006   0.087   0.059
  0.011   0.010  -0.010  -0.013  -0.014   0.652  -0.015  -0.016   0.692  -0.017  -0.021   0.456  -0.039   0.014   0.053  -0.060
 -0.008  -0.008  -0.008  -0.156   0.021  -0.068  -0.159   0.021  -0.069  -0.090   0.014  -0.039   0.054   0.010  -0.003   0.007
 -0.004  -0.004   0.003  -0.073  -0.005   0.021  -0.074  -0.005   0.021  -0.037  -0.006   0.014   0.010   0.028   0.001  -0.005
  0.002   0.002   0.000  -0.006   0.153   0.093  -0.006   0.155   0.094  -0.004   0.087   0.053  -0.003   0.001   0.058   0.006
 -0.005  -0.004  -0.009   0.020   0.109  -0.108   0.020   0.110  -0.109   0.012   0.059  -0.060   0.007  -0.005   0.006   0.045
  0.001   0.002  -0.005  -0.074  -0.016   0.105  -0.076  -0.017   0.107  -0.040  -0.009   0.060   0.003   0.007   0.008  -0.015
 -0.000  -0.000  -0.000  -0.009   0.001  -0.004  -0.008   0.001  -0.004  -0.004   0.001  -0.002   0.002   0.001  -0.000   0.000
 -0.000  -0.000  -0.000  -0.004  -0.000   0.001  -0.004  -0.000   0.001  -0.002  -0.000   0.001   0.001   0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.009   0.005  -0.000   0.008   0.005  -0.000   0.004   0.002  -0.000   0.000   0.002   0.000
 -0.000  -0.000  -0.000   0.001   0.006  -0.006   0.001   0.006  -0.006   0.001   0.003  -0.003   0.000  -0.000   0.000   0.002
  0.000   0.000  -0.000  -0.004  -0.001   0.006  -0.004  -0.001   0.006  -0.002  -0.000   0.003   0.000   0.000   0.000  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0082: real time      0.0082
    FORNL :  cpu time      0.2165: real time      0.2170
    STRESS:  cpu time      2.5111: real time      2.5170
    FORCOR:  cpu time      0.4441: real time      0.4451
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   672.70327   672.70327   672.70327
  Ewald    -373.99369  -376.68771  -708.43246     0.65115     0.79889     2.63920
  Hartree 18828.44626 18826.55033 18419.92674     0.86678     0.35981     1.64953
  E(xc)   -4094.57206 -4094.56075 -4094.29408     0.01193     0.00092    -0.00365
  Local  -34331.78573-34327.33370-33591.47833    -1.66467    -1.12949    -4.21081
  n-local  1801.89610  1801.86480  1800.50743    -0.03420     0.02462     0.02739
  augment  3908.83064  3908.87266  3909.48634     0.04146     0.00806    -0.01130
  Kinetic 13588.30315 13588.43378 13591.32661     0.08162    -0.04697    -0.10854
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17204    -0.15730    -0.25449    -0.04594     0.01585    -0.01817
  in kB      -0.11223    -0.10262    -0.16601    -0.02997     0.01034    -0.01185
  external pressure =       -0.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2456.04
      direct lattice vectors                 reciprocal lattice vectors
    13.779547897 -0.000001436  0.000392480     0.072571326  0.041905266 -0.000003335
    -6.890124975 11.932283193  0.000045959     0.000000009  0.083806263 -0.000000749
     0.000609422  0.000133448 14.937455371    -0.000001907 -0.000001359  0.066945807

  length of vectors
    13.779547903 13.778722886 14.937455384     0.083801245  0.083806263  0.066945807


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.207E+03 -.140E+03 0.157E+03   0.207E+03 0.140E+03 -.156E+03   0.509E+00 0.749E+00 -.416E+00
   0.225E+03 -.109E+03 0.157E+03   -.224E+03 0.109E+03 -.156E+03   -.927E+00 0.629E-01 -.414E+00
   -.180E+02 0.250E+03 0.157E+03   0.176E+02 -.249E+03 -.156E+03   0.401E+00 -.845E+00 -.410E+00
   -.225E+03 0.109E+03 -.156E+03   0.224E+03 -.109E+03 0.156E+03   0.889E+00 -.719E-01 0.398E+00
   0.182E+02 -.250E+03 -.157E+03   -.179E+02 0.249E+03 0.156E+03   -.406E+00 0.811E+00 0.404E+00
   0.207E+03 0.140E+03 -.157E+03   -.207E+03 -.140E+03 0.156E+03   -.509E+00 -.741E+00 0.402E+00
   -.179E+02 0.250E+03 0.157E+03   0.176E+02 -.249E+03 -.156E+03   0.398E+00 -.820E+00 -.423E+00
   -.207E+03 -.140E+03 0.157E+03   0.207E+03 0.140E+03 -.156E+03   0.501E+00 0.763E+00 -.428E+00
   -.207E+03 -.140E+03 0.157E+03   0.207E+03 0.140E+03 -.156E+03   0.509E+00 0.749E+00 -.416E+00
   -.184E+02 0.250E+03 0.157E+03   0.180E+02 -.249E+03 -.156E+03   0.403E+00 -.819E+00 -.404E+00
   -.225E+03 0.109E+03 -.157E+03   0.224E+03 -.109E+03 0.156E+03   0.908E+00 -.506E-01 0.408E+00
   -.225E+03 0.109E+03 -.157E+03   0.224E+03 -.109E+03 0.156E+03   0.891E+00 -.565E-01 0.422E+00
   0.225E+03 -.109E+03 0.156E+03   -.224E+03 0.109E+03 -.156E+03   -.898E+00 0.505E-01 -.405E+00
   0.225E+03 -.109E+03 0.157E+03   -.224E+03 0.109E+03 -.156E+03   -.902E+00 0.677E-01 -.422E+00
   0.180E+02 -.250E+03 -.156E+03   -.177E+02 0.249E+03 0.156E+03   -.403E+00 0.816E+00 0.420E+00
   0.207E+03 0.140E+03 -.157E+03   -.207E+03 -.140E+03 0.156E+03   -.492E+00 -.746E+00 0.425E+00
   0.180E+02 -.250E+03 -.157E+03   -.176E+02 0.249E+03 0.156E+03   -.407E+00 0.812E+00 0.416E+00
   0.207E+03 0.140E+03 -.157E+03   -.207E+03 -.140E+03 0.156E+03   -.499E+00 -.746E+00 0.413E+00
   -.154E+02 -.117E+03 -.818E+02   0.153E+02 0.116E+03 0.816E+02   0.140E+00 0.268E+00 0.276E+00
   -.156E+02 -.117E+03 -.821E+02   0.155E+02 0.117E+03 0.819E+02   0.150E+00 0.283E+00 0.289E+00
   0.109E+03 0.449E+02 -.821E+02   -.109E+03 -.449E+02 0.818E+02   -.318E+00 -.120E-01 0.292E+00
   0.109E+03 0.450E+02 -.821E+02   -.109E+03 -.450E+02 0.818E+02   -.306E+00 -.884E-03 0.301E+00
   0.109E+03 0.450E+02 -.820E+02   -.109E+03 -.450E+02 0.818E+02   -.308E+00 -.161E-01 0.290E+00
   -.156E+02 -.117E+03 -.821E+02   0.155E+02 0.116E+03 0.818E+02   0.145E+00 0.269E+00 0.298E+00
   0.933E+02 -.715E+02 0.819E+02   -.931E+02 0.713E+02 -.817E+02   -.155E+00 0.241E+00 -.290E+00
   0.933E+02 -.717E+02 0.821E+02   -.932E+02 0.714E+02 -.818E+02   -.168E+00 0.254E+00 -.289E+00
   -.934E+02 0.718E+02 -.820E+02   0.932E+02 -.715E+02 0.818E+02   0.166E+00 -.269E+00 0.290E+00
   -.933E+02 0.717E+02 -.820E+02   0.932E+02 -.714E+02 0.818E+02   0.162E+00 -.265E+00 0.294E+00
   -.933E+02 0.718E+02 -.820E+02   0.931E+02 -.715E+02 0.817E+02   0.152E+00 -.266E+00 0.289E+00
   0.155E+02 0.117E+03 0.817E+02   -.153E+02 -.117E+03 -.815E+02   -.147E+00 -.265E+00 -.271E+00
   -.109E+03 -.448E+02 0.821E+02   0.108E+03 0.448E+02 -.818E+02   0.295E+00 0.632E-02 -.299E+00
   0.155E+02 0.117E+03 0.819E+02   -.154E+02 -.116E+03 -.816E+02   -.140E+00 -.271E+00 -.285E+00
   0.157E+02 0.117E+03 0.820E+02   -.155E+02 -.116E+03 -.818E+02   -.150E+00 -.271E+00 -.295E+00
   -.109E+03 -.449E+02 0.821E+02   0.108E+03 0.449E+02 -.818E+02   0.303E+00 0.674E-02 -.294E+00
   0.936E+02 -.717E+02 0.822E+02   -.934E+02 0.715E+02 -.819E+02   -.173E+00 0.263E+00 -.306E+00
   -.109E+03 -.449E+02 0.820E+02   0.109E+03 0.449E+02 -.817E+02   0.309E+00 0.855E-02 -.289E+00
   -.149E+03 0.106E+02 -.216E+03   0.153E+03 -.369E+02 0.228E+03   -.418E+01 0.264E+02 -.121E+02
   -.149E+03 0.108E+02 -.216E+03   0.153E+03 -.371E+02 0.228E+03   -.417E+01 0.264E+02 -.120E+02
   0.655E+02 -.135E+03 -.216E+03   -.448E+02 0.151E+03 0.228E+03   -.208E+02 -.168E+02 -.120E+02
   -.834E+02 -.124E+03 0.216E+03   0.108E+03 0.114E+03 -.228E+03   -.249E+02 0.962E+01 0.121E+02
   0.149E+03 -.105E+02 0.216E+03   -.153E+03 0.367E+02 -.228E+03   0.412E+01 -.264E+02 0.121E+02
   0.655E+02 -.134E+03 -.215E+03   -.448E+02 0.151E+03 0.227E+03   -.208E+02 -.167E+02 -.120E+02
   -.839E+02 -.124E+03 0.216E+03   0.109E+03 0.114E+03 -.228E+03   -.250E+02 0.955E+01 0.121E+02
   0.653E+02 -.134E+03 -.216E+03   -.446E+02 0.151E+03 0.228E+03   -.208E+02 -.168E+02 -.121E+02
   0.149E+03 -.107E+02 0.217E+03   -.153E+03 0.369E+02 -.229E+03   0.413E+01 -.264E+02 0.121E+02
   0.149E+03 -.107E+02 0.216E+03   -.153E+03 0.369E+02 -.228E+03   0.416E+01 -.264E+02 0.121E+02
   -.149E+03 0.106E+02 -.216E+03   0.153E+03 -.369E+02 0.229E+03   -.411E+01 0.264E+02 -.121E+02
   -.836E+02 -.124E+03 0.216E+03   0.108E+03 0.114E+03 -.228E+03   -.249E+02 0.962E+01 0.120E+02
   0.839E+02 0.124E+03 -.216E+03   -.109E+03 -.114E+03 0.228E+03   0.249E+02 -.959E+01 -.121E+02
   -.654E+02 0.134E+03 0.216E+03   0.447E+02 -.151E+03 -.228E+03   0.208E+02 0.167E+02 0.121E+02
   0.836E+02 0.124E+03 -.216E+03   -.108E+03 -.114E+03 0.228E+03   0.249E+02 -.961E+01 -.121E+02
   -.654E+02 0.134E+03 0.216E+03   0.447E+02 -.151E+03 -.228E+03   0.208E+02 0.168E+02 0.120E+02
   0.834E+02 0.124E+03 -.216E+03   -.108E+03 -.114E+03 0.228E+03   0.249E+02 -.964E+01 -.121E+02
   -.654E+02 0.134E+03 0.216E+03   0.447E+02 -.151E+03 -.228E+03   0.208E+02 0.167E+02 0.120E+02
   -.210E+03 -.251E+03 0.196E+02   0.206E+03 0.277E+03 -.644E+01   0.368E+01 -.265E+02 -.131E+02
   -.210E+03 -.251E+03 0.195E+02   0.206E+03 0.277E+03 -.636E+01   0.373E+01 -.264E+02 -.131E+02
   0.322E+03 -.566E+02 0.195E+02   -.343E+03 0.402E+02 -.636E+01   0.210E+02 0.164E+02 -.132E+02
   -.112E+03 0.307E+03 0.196E+02   0.137E+03 -.317E+03 -.654E+01   -.248E+02 0.100E+02 -.131E+02
   -.210E+03 -.251E+03 0.194E+02   0.206E+03 0.278E+03 -.634E+01   0.368E+01 -.265E+02 -.131E+02
   0.322E+03 -.564E+02 0.198E+02   -.343E+03 0.400E+02 -.667E+01   0.210E+02 0.165E+02 -.131E+02
   -.112E+03 0.307E+03 0.192E+02   0.137E+03 -.317E+03 -.605E+01   -.247E+02 0.999E+01 -.132E+02
   0.322E+03 -.561E+02 0.197E+02   -.343E+03 0.397E+02 -.664E+01   0.210E+02 0.164E+02 -.131E+02
   -.113E+03 0.307E+03 0.202E+02   0.138E+03 -.317E+03 -.719E+01   -.248E+02 0.100E+02 -.130E+02
   0.113E+03 -.307E+03 -.199E+02   -.137E+03 0.317E+03 0.679E+01   0.248E+02 -.101E+02 0.131E+02
   -.322E+03 0.559E+02 -.199E+02   0.343E+03 -.395E+02 0.686E+01   -.210E+02 -.165E+02 0.131E+02
   0.112E+03 -.307E+03 -.196E+02   -.137E+03 0.317E+03 0.652E+01   0.248E+02 -.100E+02 0.131E+02
   0.112E+03 -.307E+03 -.200E+02   -.137E+03 0.317E+03 0.692E+01   0.248E+02 -.997E+01 0.131E+02
   -.322E+03 0.565E+02 -.192E+02   0.343E+03 -.401E+02 0.610E+01   -.210E+02 -.164E+02 0.131E+02
   -.322E+03 0.561E+02 -.195E+02   0.343E+03 -.397E+02 0.638E+01   -.211E+02 -.164E+02 0.131E+02
   0.210E+03 0.251E+03 -.193E+02   -.206E+03 -.278E+03 0.617E+01   -.366E+01 0.265E+02 0.132E+02
   0.210E+03 0.251E+03 -.199E+02   -.206E+03 -.277E+03 0.688E+01   -.374E+01 0.265E+02 0.131E+02
   0.210E+03 0.251E+03 -.190E+02   -.207E+03 -.277E+03 0.586E+01   -.366E+01 0.264E+02 0.132E+02
   0.602E+02 -.180E+03 -.290E+03   -.390E+02 0.188E+03 0.309E+03   -.212E+02 -.736E+01 -.192E+02
   0.601E+02 -.181E+03 -.289E+03   -.389E+02 0.188E+03 0.308E+03   -.212E+02 -.739E+01 -.191E+02
   0.126E+03 0.143E+03 -.289E+03   -.143E+03 -.128E+03 0.308E+03   0.170E+02 -.147E+02 -.191E+02
   -.601E+02 0.180E+03 0.289E+03   0.389E+02 -.187E+03 -.308E+03   0.212E+02 0.728E+01 0.191E+02
   -.126E+03 -.142E+03 0.289E+03   0.143E+03 0.127E+03 -.308E+03   -.170E+02 0.147E+02 0.191E+02
   0.126E+03 0.142E+03 -.289E+03   -.142E+03 -.128E+03 0.308E+03   0.169E+02 -.147E+02 -.191E+02
   -.601E+02 0.181E+03 0.289E+03   0.390E+02 -.188E+03 -.308E+03   0.212E+02 0.742E+01 0.191E+02
   0.126E+03 0.142E+03 -.290E+03   -.143E+03 -.128E+03 0.309E+03   0.170E+02 -.147E+02 -.191E+02
   -.126E+03 -.142E+03 0.289E+03   0.143E+03 0.128E+03 -.308E+03   -.170E+02 0.147E+02 0.191E+02
   -.126E+03 -.142E+03 0.289E+03   0.143E+03 0.128E+03 -.308E+03   -.170E+02 0.147E+02 0.191E+02
   0.601E+02 -.180E+03 -.289E+03   -.389E+02 0.187E+03 0.308E+03   -.212E+02 -.731E+01 -.191E+02
   -.604E+02 0.180E+03 0.289E+03   0.392E+02 -.188E+03 -.308E+03   0.212E+02 0.736E+01 0.191E+02
   0.186E+03 -.379E+02 0.290E+03   -.181E+03 0.598E+02 -.309E+03   -.426E+01 -.220E+02 0.191E+02
   -.186E+03 0.381E+02 -.289E+03   0.182E+03 -.601E+02 0.308E+03   0.419E+01 0.221E+02 -.191E+02
   0.186E+03 -.380E+02 0.290E+03   -.182E+03 0.600E+02 -.309E+03   -.423E+01 -.221E+02 0.191E+02
   0.187E+03 -.382E+02 0.289E+03   -.182E+03 0.602E+02 -.308E+03   -.421E+01 -.221E+02 0.191E+02
   -.186E+03 0.379E+02 -.290E+03   0.182E+03 -.599E+02 0.309E+03   0.422E+01 0.221E+02 -.191E+02
   -.186E+03 0.376E+02 -.290E+03   0.182E+03 -.596E+02 0.309E+03   0.427E+01 0.220E+02 -.191E+02
   0.159E+03 -.304E+03 -.696E+02   -.170E+03 0.322E+03 0.495E+02   0.103E+02 -.182E+02 0.202E+02
   0.159E+03 -.304E+03 -.696E+02   -.170E+03 0.322E+03 0.495E+02   0.104E+02 -.182E+02 0.202E+02
   0.183E+03 0.290E+03 -.696E+02   -.194E+03 -.308E+03 0.495E+02   0.106E+02 0.182E+02 0.202E+02
   -.343E+03 0.137E+02 -.697E+02   0.364E+03 -.139E+02 0.496E+02   -.210E+02 0.146E+00 0.202E+02
   0.184E+03 0.290E+03 -.697E+02   -.194E+03 -.308E+03 0.495E+02   0.107E+02 0.181E+02 0.202E+02
   0.183E+03 0.290E+03 -.695E+02   -.194E+03 -.308E+03 0.494E+02   0.106E+02 0.180E+02 0.202E+02
   -.342E+03 0.140E+02 -.696E+02   0.363E+03 -.143E+02 0.495E+02   -.209E+02 0.214E+00 0.202E+02
   -.343E+03 0.140E+02 -.697E+02   0.363E+03 -.142E+02 0.495E+02   -.210E+02 0.217E+00 0.202E+02
   0.159E+03 -.304E+03 -.694E+02   -.170E+03 0.322E+03 0.493E+02   0.104E+02 -.182E+02 0.202E+02
   0.343E+03 -.140E+02 0.695E+02   -.364E+03 0.142E+02 -.494E+02   0.210E+02 -.232E+00 -.202E+02
   -.159E+03 0.304E+03 0.696E+02   0.170E+03 -.322E+03 -.494E+02   -.103E+02 0.183E+02 -.202E+02
   0.342E+03 -.141E+02 0.697E+02   -.363E+03 0.143E+02 -.495E+02   0.209E+02 -.234E+00 -.202E+02
   0.342E+03 -.137E+02 0.696E+02   -.363E+03 0.138E+02 -.494E+02   0.209E+02 -.161E+00 -.202E+02
   -.159E+03 0.303E+03 0.695E+02   0.170E+03 -.322E+03 -.493E+02   -.104E+02 0.182E+02 -.202E+02
   -.160E+03 0.304E+03 0.696E+02   0.170E+03 -.322E+03 -.495E+02   -.104E+02 0.182E+02 -.202E+02
   -.183E+03 -.290E+03 0.694E+02   0.194E+03 0.308E+03 -.492E+02   -.107E+02 -.181E+02 -.202E+02
   -.183E+03 -.290E+03 0.696E+02   0.194E+03 0.308E+03 -.495E+02   -.106E+02 -.181E+02 -.202E+02
   -.184E+03 -.290E+03 0.696E+02   0.194E+03 0.308E+03 -.495E+02   -.107E+02 -.181E+02 -.202E+02
 -----------------------------------------------------------------------------------------------
   0.419E+00 0.333E+00 -.115E+00   0.111E-11 0.114E-12 0.341E-12   -.430E+00 -.329E+00 0.107E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -3.75063     11.89901     13.40380        -0.010791      0.005854      0.003103
     -1.53972      2.73483     13.40424        -0.010624     -0.015785      0.007343
      5.29157      9.23079     13.40474         0.010339      0.004274      0.007973
      8.43017      9.19783      1.53406        -0.002439      0.002822     -0.004442
      1.59843      2.70176      1.53409        -0.014661      0.002848     -0.006477
     10.64075      0.03364      1.53402         0.010212     -0.017235     -0.009046
     -1.59834      5.25287      8.42508         0.009390      0.003360     -0.001958
      3.13935      7.92095      8.42572        -0.002681      0.026339     -0.011913
     10.02881      3.94401      3.44574        -0.003576      0.004677      0.008189
      5.29146      1.27586      3.44547         0.004033     -0.000860      0.009104
      1.54067      5.22015     11.49212         0.006585      0.009565     -0.011747
      8.43046      1.24234      6.51250         0.000170      0.002661     -0.004678
     -1.54079     10.68992      8.42497        -0.000549     -0.019267      0.005843
      5.34916      6.71226      3.44689        -0.006909      0.000955     -0.007032
      1.59890     10.65670     11.49101        -0.019175     -0.005108      0.004769
     -3.13887      7.98874     11.49156         0.008839     -0.003722     -0.001627
      8.48888      6.67949      6.51258        -0.019592     -0.000266      0.000966
      3.75066      4.01125      6.51299         0.004003     -0.007446     -0.006435
     -1.53278      2.73491      1.60963        -0.005540      0.008709     -0.000540
     -1.53285     10.69029     11.56739        -0.004782      0.009019     -0.006180
     -1.60195      5.25982     11.56712         0.003867     -0.018593     -0.005101
      5.28644      1.28168      6.58772         0.007976     -0.002774     -0.002193
      5.28765      9.23755      1.61041        -0.009291     -0.012313     -0.000942
      5.35661      6.71275      6.58928        -0.010373      0.010191      0.001706
     -3.13553      7.99469      8.34908        -0.008819     -0.000489     -0.000479
      3.75456      4.01728      3.37001        -0.016041      0.006784      0.005530
      3.13553      7.91538     11.56776         0.007202     -0.005945      0.004403
     10.02518      3.93759      6.58851         0.014054     -0.004494      0.001112
     -3.75475     11.89268      1.60951         0.012078     -0.008593     -0.003762
      1.53340      5.21931      8.34964         0.003551     -0.008921      0.002520
      1.60207     10.65009      8.34903         0.004651      0.013356     -0.003320
      8.42298      1.24246      3.36995         0.012698     -0.004010     -0.002229
      8.42314      9.19768     13.32858         0.014807     -0.010286     -0.002020
      8.49211      6.67272      3.37055         0.005742      0.019781      0.000309
     10.64487      0.03940     13.32825         0.005219      0.008648      0.001485
      1.60265      2.69506     13.32903         0.002802      0.016947     -0.002123
     11.81303      1.28480      1.84417         0.016247      0.012290     -0.011826
     -1.96628      9.24027     11.80066         0.011184     -0.009930     -0.005023
     -0.12929      5.60999     11.79973        -0.016978      0.015332     -0.005396
     -2.09740      6.89314      8.11566         0.001813      0.018834      0.010107
      1.96833      6.66891      8.11561        -0.013270      0.001290      0.014093
      6.75984      1.62993      6.81995        -0.023022      0.010549     -0.006280
      4.79469     10.87189     13.09450         0.000209      0.014907      0.005701
      6.76031      9.58671      1.84400        -0.006882      0.013049     -0.008181
     -4.92263     10.64754     13.09308        -0.019600     -0.001441      0.009328
      8.85669      2.69266      3.13586        -0.021589     -0.016642      0.011080
      4.92177      5.26325      6.82397         0.014491     -0.003315     -0.008401
      4.79298      2.91628      3.13640         0.003057      0.022803      0.006860
      2.09647      9.01579     11.80107        -0.011844     -0.010858     -0.011049
      0.12929     10.30179      8.11533         0.002148     -0.015071      0.009340
      8.98686      5.03885      6.82257         0.000085     -0.020932     -0.012580
      0.13009      2.34516     13.09557         0.012565     -0.015947      0.007801
      2.09746      1.06179      1.84365        -0.005833     -0.025064     -0.005251
      7.01921      6.32400      3.13793         0.015358     -0.017518      0.008166
     11.44471      3.68387      2.48682         0.004380      0.004875      0.015203
     -2.33529     11.63854     12.44446         0.011348      0.008109      0.018463
     -2.02092      4.09080     12.44494        -0.012812      0.017974      0.011352
     11.24815      4.15736      7.46547        -0.004514     -0.011994      0.013941
      4.55532      7.66232      7.46619         0.004948      0.007083      0.023213
      4.86610      0.11262      7.46496        -0.010610      0.023998      0.006926
      4.35724      8.13595     12.44579         0.006361     -0.011234      0.016506
      4.86714      8.06819      2.48695        -0.007404      0.001761      0.020365
      4.35925      0.18053      2.48467        -0.003070     -0.012037      0.017660
     -4.35869      7.77527      7.47258        -0.000251      0.005877     -0.020205
      2.02205      3.86483     12.45257         0.010489     -0.003741     -0.020103
      2.53150      3.79748      2.49340         0.006614      0.011467     -0.012313
      2.53202     11.75091     12.45149         0.009350      0.016415     -0.008738
      8.91231      7.84146      2.49303         0.008531     -0.009312     -0.016216
      2.02308     11.81889      7.47221         0.010713      0.007443     -0.031144
      2.33452      4.27047      7.47204        -0.002000     -0.011569     -0.019419
     -4.55360      8.24867     12.45208        -0.009654     -0.006977     -0.020392
      9.22436      0.29416      2.49162        -0.017348      0.000621     -0.002849
     -0.06415      2.87346      1.98213        -0.000531     -0.013552     -0.014565
     -0.06394     10.82926     11.93840         0.001996     -0.012841     -0.009332
     -2.45680      6.46254     11.93798         0.017981     -0.009230     -0.010208
      0.06455      5.08239      7.97779        -0.004653      0.010716      0.011432
      2.45595      9.44686      7.97852        -0.002553     -0.024468      0.004568
      4.43352      2.48558      6.95955         0.017781     -0.011782     -0.007020
      6.95427      9.05787     12.95737         0.002235      0.014164      0.009547
      4.43317     10.44026      1.98216         0.012884      0.002750     -0.006898
      2.45784      1.49313     12.95670        -0.012995     -0.004543      0.011108
      9.34656      5.46993      2.99938        -0.016299     -0.002428      0.004492
      6.82583      6.85036      6.95940         0.002519     -0.012125     -0.006932
      6.95396      1.10400      2.99884         0.018674      0.013236      0.012565
     -2.52033      9.33539      7.97693         0.013558     -0.005941      0.009979
      2.52151      6.57366     11.93887        -0.010158      0.010765     -0.008448
      4.36925      5.35851      2.99840         0.010736     -0.012022      0.006351
     11.25887      1.38132     12.95731         0.004930     -0.012637      0.004763
     -4.36916     10.55129      1.98176        -0.002654      0.026803     -0.006991
      9.40979      2.59648      6.95990        -0.001915      0.022269     -0.005752
     -1.75497      3.11976      0.14667        -0.000422      0.001102      0.005507
     -1.75599     11.07493     10.10460        -0.000723      0.007336     -0.002304
     -1.82370      4.87278     10.10456        -0.007921      0.002581      0.013417
      3.58058      7.91575     10.10519         0.007853     -0.002752      0.000552
      5.06339      0.89667      5.12494        -0.005306     -0.002889      0.009139
      5.06533      8.85317      0.14753        -0.003055     -0.005580     -0.011030
     -3.31173     11.89195      0.14627         0.005161     -0.001125      0.001085
     10.46990      3.93703      5.12565        -0.000122      0.000936      0.008198
      5.13336      7.09735      5.12664        -0.002232      0.002880     -0.011047
     -3.58004      7.99575      9.81184        -0.003485     -0.000687      0.006225
      1.75585      4.83361      9.81242         0.001104      0.000150     -0.004654
      3.31051      4.01825      4.83300        -0.003298     -0.001871     -0.001627
     10.20170      0.03908     14.79132        -0.011957     -0.000200      0.000183
      8.64649      8.81388     14.79148        -0.002557     -0.003005      0.005311
      8.64653      0.85750      4.83270         0.000327     -0.003862     -0.014392
      1.82487     11.03593      9.81130         0.001631      0.004427      0.027165
      1.82466      3.08058     14.79176         0.004641     -0.000896     -0.002230
      8.71522      7.05856      4.83303         0.003237      0.002543      0.000991
 -----------------------------------------------------------------------------------
    total drift:                               -0.011258      0.003571     -0.008582


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -996.21143412 eV

  energy  without entropy=     -996.21143412  energy(sigma->0) =     -996.21143412
 
 d Force = 0.8248342E-03[ 0.487E-03, 0.116E-02]  d Energy = 0.9327487E-03-0.108E-03
 d Force =-0.2480840E+01[-0.248E+01,-0.248E+01]  d Ewald  =-0.2566880E+01 0.860E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.4714: real time      1.4774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.17204     -0.04615     -0.01817
     -0.04594     -0.15730      0.01584
     -0.01816      0.01585     -0.25449
  FORCES: max atom, RMS     0.033766    0.018103
  FORCE total and by dimension    0.188128    0.031144
  Stress total and by dimension    0.352861    0.254490
 Conjugate gradient step on ions:
 trial-energy change:   -0.000933  1 .order   -0.000812   -0.001167   -0.000457
  (g-gl).g = 0.333E-02      g.g   = 0.399E-02  gl.gl    = 0.692E-02
 g(Force)  = 0.398E-02   g(Stress)= 0.823E-05 ortho     =-0.402E-03
 gamma     =   0.48104
 trial     =   0.30778
 opt step  =   0.39364  (harmonic =   0.50554) maximal distance =0.00147255
 next E    =  -996.211500   (d E  =  -0.00100)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0182: real time      0.0184
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      41295.05 KBytes
  max/ min on nodes  :       1539.72        909.52

    ORTHCH:  cpu time      0.1525: real time      0.1529
    POTLOK:  cpu time      1.4944: real time      1.4980
    EDDIAG:  cpu time      0.5055: real time      0.5067
    CHARGE:  cpu time      0.1474: real time      0.1477
     LOOP+:  cpu time    212.7541: real time    213.3430


--------------------------------------- Ionic step       11  -------------------------------------------




--------------------------------------- Iteration     11(   1)  ---------------------------------------


    POTLOK:  cpu time      0.5544: real time      0.5557
    SETDIJ:  cpu time      1.0933: real time      1.0959
    TRIAL :  cpu time      1.8239: real time      1.8285
    CORREC:  cpu time      2.3535: real time      2.3594
    CHARGE:  cpu time      0.1412: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time      5.9732: real time      5.9879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2775427E-02  (-0.1847142E-02)
 number of electron     719.9999659 magnetization       0.0000000
 augmentation part      132.7888927 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.68007133
  Ewald energy   TEWEN  =     -1458.11027304
  -Hartree energ DENC   =    -56074.71861500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.18330249
  PAW double counting   =     74459.07853556   -79775.35490628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.65191983
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20865879 eV

  energy without entropy =     -996.20865879  energy(sigma->0) =     -996.20865879


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4753: real time      0.4764
    SETDIJ:  cpu time      1.0063: real time      1.0087
    TRIAL :  cpu time      1.7911: real time      1.7956
    CORREC:  cpu time      2.3332: real time      2.3390
    CHARGE:  cpu time      0.1352: real time      0.1356
    --------------------------------------------
      LOOP:  cpu time      5.7425: real time      5.7568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1987945E-02  (-0.8237983E-03)
 number of electron     719.9999658 magnetization       0.0000000
 augmentation part      132.8634303 magnetization       0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.68007133
  Ewald energy   TEWEN  =     -1458.11027304
  -Hartree energ DENC   =    -56075.93879952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.23689494
  PAW double counting   =     74457.63868579   -79773.10343208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.29894014
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21064673 eV

  energy without entropy =     -996.21064673  energy(sigma->0) =     -996.21064673


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4809: real time      0.4831
    SETDIJ:  cpu time      1.0056: real time      1.0079
    TRIAL :  cpu time      1.8272: real time      1.8318
    CORREC:  cpu time      2.3294: real time      2.3351
    CHARGE:  cpu time      0.1408: real time      0.1411
    --------------------------------------------
      LOOP:  cpu time      5.7849: real time      5.8004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1935447E-03  (-0.9190769E-03)
 number of electron     719.9999659 magnetization       0.0000000
 augmentation part      132.8095100 magnetization      -0.0000321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.68007133
  Ewald energy   TEWEN  =     -1458.11027304
  -Hartree energ DENC   =    -56075.38600879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.19311874
  PAW double counting   =     74456.06770497   -79775.02310240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17004.31749707
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21084028 eV

  energy without entropy =     -996.21084028  energy(sigma->0) =     -996.21084028


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4705: real time      0.4716
    SETDIJ:  cpu time      1.0126: real time      1.0150
    TRIAL :  cpu time      1.7793: real time      1.7838
    CORREC:  cpu time      2.3193: real time      2.3250
    CHARGE:  cpu time      0.1351: real time      0.1355
    --------------------------------------------
      LOOP:  cpu time      5.7180: real time      5.7321

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5733480E-03  (-0.4637390E-04)
 number of electron     719.9999659 magnetization       0.0000000
 augmentation part      132.8008440 magnetization      -0.0000235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.68007133
  Ewald energy   TEWEN  =     -1458.11027304
  -Hartree energ DENC   =    -56075.66460280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.21039487
  PAW double counting   =     74456.93673922   -79773.42679052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.52209866
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21141363 eV

  energy without entropy =     -996.21141363  energy(sigma->0) =     -996.21141363


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4706: real time      0.4717
    SETDIJ:  cpu time      1.0123: real time      1.0147
    TRIAL :  cpu time      1.7676: real time      1.7720
    CORREC:  cpu time      9.4888: real time      9.5123
    CHARGE:  cpu time      0.1352: real time      0.1355
    --------------------------------------------
      LOOP:  cpu time     12.8754: real time     12.9076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2084096E-05  (-0.1855036E-03)
 number of electron     719.9999659 magnetization      -0.0000000
 augmentation part      132.8013958 magnetization       0.0001785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.68007133
  Ewald energy   TEWEN  =     -1458.11027304
  -Hartree energ DENC   =    -56075.69148570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.21289149
  PAW double counting   =     74457.03178459   -79773.13354260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.88600360
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21141154 eV

  energy without entropy =     -996.21141154  energy(sigma->0) =     -996.21141154


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4800: real time      0.4811
    SETDIJ:  cpu time      1.0008: real time      1.0032
    TRIAL :  cpu time      1.8026: real time      1.8071
    CORREC:  cpu time      2.2995: real time      2.3052
    CHARGE:  cpu time      0.1351: real time      0.1354
    --------------------------------------------
      LOOP:  cpu time      5.7191: real time      5.7333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2935254E-03  (-0.4306131E-03)
 number of electron     719.9999659 magnetization      -0.0000000
 augmentation part      132.7946548 magnetization       0.0000565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.68007133
  Ewald energy   TEWEN  =     -1458.11027304
  -Hartree energ DENC   =    -56075.27984604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.20387344
  PAW double counting   =     74456.09846899   -79772.36006249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.12849618
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21111802 eV

  energy without entropy =     -996.21111802  energy(sigma->0) =     -996.21111802


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4801: real time      0.4812
    SETDIJ:  cpu time      1.0147: real time      1.0171
    TRIAL :  cpu time      1.8315: real time      1.8361
    CORREC:  cpu time      2.3950: real time      2.4009
    CHARGE:  cpu time      0.1360: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time      5.8583: real time      5.8729

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3381044E-03  (-0.1062112E-03)
 number of electron     719.9999659 magnetization       0.0000000
 augmentation part      132.8018818 magnetization      -0.0000376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.68007133
  Ewald energy   TEWEN  =     -1458.11027304
  -Hartree energ DENC   =    -56075.34967446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.20510914
  PAW double counting   =     74456.36390595   -79772.26705360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.41868742
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21145612 eV

  energy without entropy =     -996.21145612  energy(sigma->0) =     -996.21145612


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4836: real time      0.4847
    SETDIJ:  cpu time      0.9989: real time      1.0012
    TRIAL :  cpu time      1.8072: real time      1.8117
    CORREC:  cpu time      2.4566: real time      2.4627
    CHARGE:  cpu time      0.1436: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time      5.8909: real time      5.9057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1128245E-03  (-0.2159866E-04)
 number of electron     719.9999659 magnetization       0.0000000
 augmentation part      132.8006113 magnetization      -0.0000317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.68007133
  Ewald energy   TEWEN  =     -1458.11027304
  -Hartree energ DENC   =    -56075.46501235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.20769396
  PAW double counting   =     74456.35665603   -79772.56370490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.00214595
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21156895 eV

  energy without entropy =     -996.21156895  energy(sigma->0) =     -996.21156895


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4909: real time      0.4920
    SETDIJ:  cpu time      0.9957: real time      0.9981
    TRIAL :  cpu time      1.7713: real time      1.7757
    CORREC:  cpu time      2.3017: real time      2.3074
    CHARGE:  cpu time      0.1507: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      5.7115: real time      5.7256

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6462375E-05  (-0.6913209E-05)
 number of electron     719.9999659 magnetization       0.0000000
 augmentation part      132.7992834 magnetization      -0.0000139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.68007133
  Ewald energy   TEWEN  =     -1458.11027304
  -Hartree energ DENC   =    -56075.53693537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.21015520
  PAW double counting   =     74456.42581350   -79772.56731545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.99823756
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21157541 eV

  energy without entropy =     -996.21157541  energy(sigma->0) =     -996.21157541


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5198: real time      0.5210
    SETDIJ:  cpu time      1.1274: real time      1.1301
    TRIAL :  cpu time      1.9425: real time      1.9473
    CORREC:  cpu time      1.8728: real time      1.8772
    CHARGE:  cpu time      0.1431: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      5.6068: real time      5.6204

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1097942E-05  ( 0.1623638E-05)
 number of electron     719.9999659 magnetization       0.0000000
 augmentation part      132.7992429 magnetization       0.0000054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.68007133
  Ewald energy   TEWEN  =     -1458.11027304
  -Hartree energ DENC   =    -56075.56025599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.21097242
  PAW double counting   =     74456.46465166   -79772.54513539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.03675347
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21157651 eV

  energy without entropy =     -996.21157651  energy(sigma->0) =     -996.21157651


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4829: real time      0.4840
    SETDIJ:  cpu time      1.0272: real time      1.0297
    TRIAL :  cpu time      1.7658: real time      1.7703
    CORREC:  cpu time      9.2829: real time      9.3058
    CHARGE:  cpu time      0.1364: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time     12.6962: real time     12.7278

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1735735E-04  (-0.1339315E-04)
 number of electron     719.9999659 magnetization       0.0000000
 augmentation part      132.7969683 magnetization       0.0000138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.68007133
  Ewald energy   TEWEN  =     -1458.11027304
  -Hartree energ DENC   =    -56075.55442088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.21049044
  PAW double counting   =     74456.47294846   -79772.55696022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.03859595
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21159386 eV

  energy without entropy =     -996.21159386  energy(sigma->0) =     -996.21159386


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4702: real time      0.4713
    SETDIJ:  cpu time      0.9992: real time      1.0016
    TRIAL :  cpu time      1.7508: real time      1.7552
    CORREC:  cpu time      2.3176: real time      2.3234
    CHARGE:  cpu time      0.1356: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time      5.6744: real time      5.6886

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2134444E-04  (-0.2514008E-04)
 number of electron     719.9999659 magnetization      -0.0000000
 augmentation part      132.7988254 magnetization       0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.68007133
  Ewald energy   TEWEN  =     -1458.11027304
  -Hartree energ DENC   =    -56075.51517062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.20734615
  PAW double counting   =     74456.49010124   -79772.48349483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.16529874
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21157252 eV

  energy without entropy =     -996.21157252  energy(sigma->0) =     -996.21157252


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4727: real time      0.4738
    SETDIJ:  cpu time      1.0022: real time      1.0046
    TRIAL :  cpu time      1.8522: real time      1.8569
    CORREC:  cpu time      2.3115: real time      2.3172
    CHARGE:  cpu time      0.1354: real time      0.1357
    --------------------------------------------
      LOOP:  cpu time      5.7752: real time      5.7895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3053671E-04  (-0.2735508E-05)
 number of electron     719.9999659 magnetization      -0.0000000
 augmentation part      132.7987767 magnetization       0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.68007133
  Ewald energy   TEWEN  =     -1458.11027304
  -Hartree energ DENC   =    -56075.53604384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.20874934
  PAW double counting   =     74456.43549515   -79772.51684438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.05790360
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21160306 eV

  energy without entropy =     -996.21160306  energy(sigma->0) =     -996.21160306


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4977: real time      0.4988
    SETDIJ:  cpu time      1.0109: real time      1.0133
    TRIAL :  cpu time      1.8964: real time      1.9017
    CORREC:  cpu time      2.3828: real time      2.3895
    CHARGE:  cpu time      0.1396: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      5.9285: real time      5.9446

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1824781E-05  (-0.9334422E-06)
 number of electron     719.9999659 magnetization      -0.0000000
 augmentation part      132.7986537 magnetization       0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.68007133
  Ewald energy   TEWEN  =     -1458.11027304
  -Hartree energ DENC   =    -56075.54207473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.20927357
  PAW double counting   =     74456.42102852   -79772.49769437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.05707849
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21160123 eV

  energy without entropy =     -996.21160123  energy(sigma->0) =     -996.21160123


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4873: real time      0.4885
    SETDIJ:  cpu time      0.9951: real time      0.9977
    TRIAL :  cpu time      1.7612: real time      1.7665
    CORREC:  cpu time      2.3254: real time      2.3317
    CHARGE:  cpu time      0.1350: real time      0.1356
    --------------------------------------------
      LOOP:  cpu time      5.7048: real time      5.7213

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1491426E-05  (-0.5413201E-06)
 number of electron     719.9999659 magnetization      -0.0000000
 augmentation part      132.7986125 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.68007133
  Ewald energy   TEWEN  =     -1458.11027304
  -Hartree energ DENC   =    -56075.54344671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.20944580
  PAW double counting   =     74456.41630256   -79772.48628099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.06256467
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21159974 eV

  energy without entropy =     -996.21159974  energy(sigma->0) =     -996.21159974


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4654: real time      0.4665
    SETDIJ:  cpu time      1.0042: real time      1.0069
    TRIAL :  cpu time      1.7960: real time      1.8010
    CORREC:  cpu time      2.3876: real time      2.3963
    CHARGE:  cpu time      0.1361: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      5.7903: real time      5.8085

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8539500E-06  (-0.3947570E-06)
 number of electron     719.9999659 magnetization      -0.0000000
 augmentation part      132.7986000 magnetization       0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.68007133
  Ewald energy   TEWEN  =     -1458.11027304
  -Hartree energ DENC   =    -56075.54477497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.20960994
  PAW double counting   =     74456.41100170   -79772.47860271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.06377712
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21159889 eV

  energy without entropy =     -996.21159889  energy(sigma->0) =     -996.21159889


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4796: real time      0.4808
    SETDIJ:  cpu time      0.9966: real time      0.9989
    TRIAL :  cpu time      1.8371: real time      1.8417
    CORREC:  cpu time      2.6316: real time      2.6381
    CHARGE:  cpu time      0.1452: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      6.0912: real time      6.1064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5460897E-06  (-0.2883480E-06)
 number of electron     719.9999659 magnetization      -0.0000000
 augmentation part      132.7985962 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.68007133
  Ewald energy   TEWEN  =     -1458.11027304
  -Hartree energ DENC   =    -56075.54581413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.20974848
  PAW double counting   =     74456.40619873   -79772.47304025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.06363544
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21159834 eV

  energy without entropy =     -996.21159834  energy(sigma->0) =     -996.21159834


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4968: real time      0.4980
    SETDIJ:  cpu time      0.9990: real time      1.0013
    TRIAL :  cpu time      1.7672: real time      1.7716
    CORREC:  cpu time      2.3386: real time      2.3443
    CHARGE:  cpu time      0.1357: real time      0.1361
    --------------------------------------------
      LOOP:  cpu time      5.7380: real time      5.7525

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3867463E-06  (-0.2151189E-06)
 number of electron     719.9999659 magnetization      -0.0000000
 augmentation part      132.7985945 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.68007133
  Ewald energy   TEWEN  =     -1458.11027304
  -Hartree energ DENC   =    -56075.54649555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.20985364
  PAW double counting   =     74456.40224821   -79772.46888966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.06325887
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21159795 eV

  energy without entropy =     -996.21159795  energy(sigma->0) =     -996.21159795


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4853: real time      0.4864
    SETDIJ:  cpu time      1.0224: real time      1.0248
    TRIAL :  cpu time      1.8699: real time      1.8746
    CORREC:  cpu time      2.3737: real time      2.3796
    CHARGE:  cpu time      0.1569: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time      5.9094: real time      5.9240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2815941E-06  (-0.1626603E-06)
 number of electron     719.9999659 magnetization       0.0000000
 augmentation part      132.7985928 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.68007133
  Ewald energy   TEWEN  =     -1458.11027304
  -Hartree energ DENC   =    -56075.54692316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.20993302
  PAW double counting   =     74456.39902449   -79772.46563622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.06294008
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21159767 eV

  energy without entropy =     -996.21159767  energy(sigma->0) =     -996.21159767


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4736: real time      0.4747
    SETDIJ:  cpu time      1.0088: real time      1.0112
    TRIAL :  cpu time      1.8300: real time      1.8346
    CORREC:  cpu time      2.3854: real time      2.3914
    CHARGE:  cpu time      0.1847: real time      0.1852
    --------------------------------------------
      LOOP:  cpu time      5.8837: real time      5.8984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2034067E-06  (-0.1206956E-06)
 number of electron     719.9999659 magnetization       0.0000000
 augmentation part      132.7985909 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.68007133
  Ewald energy   TEWEN  =     -1458.11027304
  -Hartree energ DENC   =    -56075.54719133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.20999366
  PAW double counting   =     74456.39636909   -79772.46299681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.06271636
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21159747 eV

  energy without entropy =     -996.21159747  energy(sigma->0) =     -996.21159747


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4694: real time      0.4705
    SETDIJ:  cpu time      1.0082: real time      1.0106
    TRIAL :  cpu time      1.8071: real time      1.8117
    CORREC:  cpu time      2.3965: real time      2.4024
    CHARGE:  cpu time      0.1686: real time      0.1690
    --------------------------------------------
      LOOP:  cpu time      5.8509: real time      5.8654

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1474255E-06  (-0.9245650E-07)
 number of electron     719.9999659 magnetization       0.0000000
 augmentation part      132.7985887 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.68007133
  Ewald energy   TEWEN  =     -1458.11027304
  -Hartree energ DENC   =    -56075.54737758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.21004056
  PAW double counting   =     74456.39422963   -79772.46087744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.06255676
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21159732 eV

  energy without entropy =     -996.21159732  energy(sigma->0) =     -996.21159732


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4956: real time      0.4968
    SETDIJ:  cpu time      1.0124: real time      1.0149
    TRIAL :  cpu time      1.8050: real time      1.8095
    CORREC:  cpu time      2.3958: real time      2.4017
    CHARGE:  cpu time      0.1350: real time      0.1353
    --------------------------------------------
      LOOP:  cpu time      5.8451: real time      5.8595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1032167E-06  (-0.7121359E-07)
 number of electron     719.9999659 magnetization       0.0000000
 augmentation part      132.7985864 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.68007133
  Ewald energy   TEWEN  =     -1458.11027304
  -Hartree energ DENC   =    -56075.54752376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.21007868
  PAW double counting   =     74456.39246412   -79772.45912360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.06243694
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21159722 eV

  energy without entropy =     -996.21159722  energy(sigma->0) =     -996.21159722


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4877: real time      0.4889
    SETDIJ:  cpu time      1.0359: real time      1.0383
    TRIAL :  cpu time      1.7640: real time      1.7684
    CORREC:  cpu time      2.3267: real time      2.3325
    EDDIAG:  cpu time      0.4816: real time      0.4827
    CHARGE:  cpu time      0.1358: real time      0.1361
    --------------------------------------------
      LOOP:  cpu time      6.2325: real time      6.2482

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7372000E-07  (-0.5467337E-07)
 number of electron     719.9999659 magnetization       0.0000000
 augmentation part      132.7985840 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.68007133
  Ewald energy   TEWEN  =     -1458.11027304
  -Hartree energ DENC   =    -56075.54765347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.21011033
  PAW double counting   =     74456.39092380   -79772.45758423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.06233784
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21159714 eV

  energy without entropy =     -996.21159714  energy(sigma->0) =     -996.21159714


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.4037


 average (electrostatic) potential at core
  the test charge radii are     0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1-105.8497       2-105.8503       3-105.8517       4-105.8481       5-105.8483
       6-105.8479       7-105.8508       8-105.8512       9-105.8495      10-105.8484
      11-105.8501      12-105.8499      13-105.8483      14-105.8507      15-105.8512
      16-105.8513      17-105.8498      18-105.8501      19 -85.0036      20 -85.0022
      21 -85.0070      22 -85.0062      23 -85.0013      24 -85.0019      25 -85.0024
      26 -85.0037      27 -85.0042      28 -85.0052      29 -85.0042      30 -85.0030
      31 -84.9996      32 -85.0063      33 -85.0032      34 -85.0042      35 -85.0039
      36 -85.0038      37-125.3001      38-125.3003      39-125.3016      40-125.3016
      41-125.3015      42-125.3001      43-125.2992      44-125.2992      45-125.2989
      46-125.3007      47-125.3004      48-125.3021      49-125.3013      50-125.2991
      51-125.3019      52-125.3009      53-125.3028      54-125.3028      55-125.2389
      56-125.2392      57-125.2421      58-125.2402      59-125.2371      60-125.2404
      61-125.2416      62-125.2377      63-125.2397      64-125.2386      65-125.2399
      66-125.2390      67-125.2429      68-125.2376      69-125.2374      70-125.2384
      71-125.2390      72-125.2401      73-125.2524      74-125.2527      75-125.2578
      76-125.2533      77-125.2510      78-125.2564      79-125.2548      80-125.2498
      81-125.2542      82-125.2552      83-125.2523      84-125.2556      85-125.2500
      86-125.2532      87-125.2522      88-125.2507      89-125.2514      90-125.2535
      91-125.2904      92-125.2873      93-125.2905      94-125.2918      95-125.2891
      96-125.2884      97-125.2893      98-125.2893      99-125.2894     100-125.2894
     101-125.2890     102-125.2889     103-125.2888     104-125.2889     105-125.2909
     106-125.2888     107-125.2899     108-125.2898
 
 
 
 E-fermi :  -2.7281     XC(G=0):  -6.1693     alpha+bet : -5.8216

 Fermi energy:        -2.7281428108

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -106.6763      1.00000
      2    -106.6761      1.00000
      3    -106.6760      1.00000
      4    -106.6759      1.00000
      5    -106.6755      1.00000
      6    -106.6753      1.00000
      7    -106.6750      1.00000
      8    -106.6749      1.00000
      9    -106.6749      1.00000
     10    -106.6746      1.00000
     11    -106.6746      1.00000
     12    -106.6744      1.00000
     13    -106.6742      1.00000
     14    -106.6732      1.00000
     15    -106.6731      1.00000
     16    -106.6730      1.00000
     17    -106.6728      1.00000
     18    -106.6727      1.00000
     19     -66.4182      1.00000
     20     -66.4181      1.00000
     21     -66.4179      1.00000
     22     -66.4178      1.00000
     23     -66.4174      1.00000
     24     -66.4174      1.00000
     25     -66.4170      1.00000
     26     -66.4170      1.00000
     27     -66.4169      1.00000
     28     -66.4168      1.00000
     29     -66.4165      1.00000
     30     -66.4164      1.00000
     31     -66.4161      1.00000
     32     -66.4151      1.00000
     33     -66.4150      1.00000
     34     -66.4150      1.00000
     35     -66.4148      1.00000
     36     -66.4146      1.00000
     37     -66.4056      1.00000
     38     -66.4052      1.00000
     39     -66.4052      1.00000
     40     -66.4051      1.00000
     41     -66.4048      1.00000
     42     -66.4045      1.00000
     43     -66.4041      1.00000
     44     -66.4041      1.00000
     45     -66.4040      1.00000
     46     -66.4038      1.00000
     47     -66.4038      1.00000
     48     -66.4035      1.00000
     49     -66.4033      1.00000
     50     -66.4023      1.00000
     51     -66.4022      1.00000
     52     -66.4021      1.00000
     53     -66.4020      1.00000
     54     -66.4019      1.00000
     55     -66.3923      1.00000
     56     -66.3921      1.00000
     57     -66.3919      1.00000
     58     -66.3918      1.00000
     59     -66.3914      1.00000
     60     -66.3912      1.00000
     61     -66.3909      1.00000
     62     -66.3909      1.00000
     63     -66.3908      1.00000
     64     -66.3905      1.00000
     65     -66.3905      1.00000
     66     -66.3903      1.00000
     67     -66.3901      1.00000
     68     -66.3891      1.00000
     69     -66.3891      1.00000
     70     -66.3889      1.00000
     71     -66.3888      1.00000
     72     -66.3887      1.00000
     73     -24.4366      1.00000
     74     -24.3436      1.00000
     75     -24.3430      1.00000
     76     -24.3115      1.00000
     77     -24.3110      1.00000
     78     -24.3107      1.00000
     79     -24.3104      1.00000
     80     -24.2470      1.00000
     81     -24.2466      1.00000
     82     -24.2202      1.00000
     83     -24.2199      1.00000
     84     -24.2050      1.00000
     85     -24.2044      1.00000
     86     -24.1945      1.00000
     87     -24.1941      1.00000
     88     -24.1935      1.00000
     89     -24.1935      1.00000
     90     -24.1734      1.00000
     91     -22.1212      1.00000
     92     -22.1210      1.00000
     93     -22.1208      1.00000
     94     -22.1205      1.00000
     95     -22.1202      1.00000
     96     -22.1197      1.00000
     97     -22.1129      1.00000
     98     -22.1007      1.00000
     99     -22.1001      1.00000
    100     -22.0624      1.00000
    101     -22.0619      1.00000
    102     -21.9741      1.00000
    103     -21.9732      1.00000
    104     -21.9728      1.00000
    105     -21.9726      1.00000
    106     -21.8960      1.00000
    107     -21.8953      1.00000
    108     -21.7695      1.00000
    109     -21.7676      1.00000
    110     -21.7670      1.00000
    111     -21.7515      1.00000
    112     -21.7510      1.00000
    113     -21.7509      1.00000
    114     -21.7504      1.00000
    115     -21.7501      1.00000
    116     -21.7497      1.00000
    117     -21.7482      1.00000
    118     -21.7450      1.00000
    119     -21.7389      1.00000
    120     -21.7380      1.00000
    121     -21.7378      1.00000
    122     -21.7371      1.00000
    123     -21.7346      1.00000
    124     -21.7340      1.00000
    125     -21.7336      1.00000
    126     -21.7334      1.00000
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    489       9.1539      0.00000
    490       9.2186      0.00000
 Fermi energy:        -2.7281428108

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -106.6763      1.00000
      2    -106.6761      1.00000
      3    -106.6760      1.00000
      4    -106.6759      1.00000
      5    -106.6755      1.00000
      6    -106.6753      1.00000
      7    -106.6750      1.00000
      8    -106.6749      1.00000
      9    -106.6749      1.00000
     10    -106.6746      1.00000
     11    -106.6746      1.00000
     12    -106.6744      1.00000
     13    -106.6742      1.00000
     14    -106.6732      1.00000
     15    -106.6731      1.00000
     16    -106.6730      1.00000
     17    -106.6728      1.00000
     18    -106.6727      1.00000
     19     -66.4182      1.00000
     20     -66.4181      1.00000
     21     -66.4179      1.00000
     22     -66.4178      1.00000
     23     -66.4174      1.00000
     24     -66.4174      1.00000
     25     -66.4170      1.00000
     26     -66.4170      1.00000
     27     -66.4169      1.00000
     28     -66.4168      1.00000
     29     -66.4165      1.00000
     30     -66.4164      1.00000
     31     -66.4161      1.00000
     32     -66.4151      1.00000
     33     -66.4150      1.00000
     34     -66.4150      1.00000
     35     -66.4148      1.00000
     36     -66.4146      1.00000
     37     -66.4056      1.00000
     38     -66.4052      1.00000
     39     -66.4052      1.00000
     40     -66.4051      1.00000
     41     -66.4048      1.00000
     42     -66.4045      1.00000
     43     -66.4041      1.00000
     44     -66.4041      1.00000
     45     -66.4040      1.00000
     46     -66.4038      1.00000
     47     -66.4038      1.00000
     48     -66.4035      1.00000
     49     -66.4033      1.00000
     50     -66.4023      1.00000
     51     -66.4022      1.00000
     52     -66.4021      1.00000
     53     -66.4020      1.00000
     54     -66.4019      1.00000
     55     -66.3923      1.00000
     56     -66.3921      1.00000
     57     -66.3919      1.00000
     58     -66.3918      1.00000
     59     -66.3914      1.00000
     60     -66.3912      1.00000
     61     -66.3909      1.00000
     62     -66.3909      1.00000
     63     -66.3908      1.00000
     64     -66.3905      1.00000
     65     -66.3905      1.00000
     66     -66.3903      1.00000
     67     -66.3901      1.00000
     68     -66.3891      1.00000
     69     -66.3891      1.00000
     70     -66.3889      1.00000
     71     -66.3888      1.00000
     72     -66.3887      1.00000
     73     -24.4366      1.00000
     74     -24.3436      1.00000
     75     -24.3430      1.00000
     76     -24.3115      1.00000
     77     -24.3110      1.00000
     78     -24.3107      1.00000
     79     -24.3104      1.00000
     80     -24.2470      1.00000
     81     -24.2466      1.00000
     82     -24.2202      1.00000
     83     -24.2199      1.00000
     84     -24.2050      1.00000
     85     -24.2044      1.00000
     86     -24.1945      1.00000
     87     -24.1941      1.00000
     88     -24.1935      1.00000
     89     -24.1935      1.00000
     90     -24.1734      1.00000
     91     -22.1212      1.00000
     92     -22.1210      1.00000
     93     -22.1208      1.00000
     94     -22.1205      1.00000
     95     -22.1202      1.00000
     96     -22.1197      1.00000
     97     -22.1129      1.00000
     98     -22.1007      1.00000
     99     -22.1001      1.00000
    100     -22.0624      1.00000
    101     -22.0619      1.00000
    102     -21.9741      1.00000
    103     -21.9732      1.00000
    104     -21.9728      1.00000
    105     -21.9726      1.00000
    106     -21.8960      1.00000
    107     -21.8953      1.00000
    108     -21.7695      1.00000
    109     -21.7676      1.00000
    110     -21.7670      1.00000
    111     -21.7515      1.00000
    112     -21.7510      1.00000
    113     -21.7509      1.00000
    114     -21.7504      1.00000
    115     -21.7501      1.00000
    116     -21.7497      1.00000
    117     -21.7482      1.00000
    118     -21.7450      1.00000
    119     -21.7389      1.00000
    120     -21.7380      1.00000
    121     -21.7378      1.00000
    122     -21.7371      1.00000
    123     -21.7346      1.00000
    124     -21.7340      1.00000
    125     -21.7336      1.00000
    126     -21.7334      1.00000
    127     -21.7326      1.00000
    128     -21.7324      1.00000
    129     -21.7306      1.00000
    130     -21.7299      1.00000
    131     -21.7295      1.00000
    132     -21.7239      1.00000
    133     -21.7239      1.00000
    134     -21.7234      1.00000
    135     -21.7230      1.00000
    136     -21.7204      1.00000
    137     -21.7201      1.00000
    138     -21.7188      1.00000
    139     -21.7179      1.00000
    140     -21.7177      1.00000
    141     -21.7163      1.00000
    142     -21.7158      1.00000
    143     -21.7154      1.00000
    144     -21.7149      1.00000
    145     -12.6335      1.00000
    146     -12.1600      1.00000
    147     -12.1587      1.00000
    148     -11.9297      1.00000
    149     -11.9290      1.00000
    150     -11.9288      1.00000
    151     -11.9284      1.00000
    152     -11.6558      1.00000
    153     -11.6552      1.00000
    154     -11.3998      1.00000
    155     -11.3989      1.00000
    156     -11.3797      1.00000
    157     -11.3791      1.00000
    158     -11.3789      1.00000
    159     -11.3785      1.00000
    160     -11.3421      1.00000
    161     -11.3398      1.00000
    162     -11.3386      1.00000
    163     -10.2331      1.00000
    164     -10.0321      1.00000
    165     -10.0316      1.00000
    166     -10.0315      1.00000
    167     -10.0310      1.00000
    168      -9.9951      1.00000
    169      -9.9945      1.00000
    170      -9.7859      1.00000
    171      -9.7851      1.00000
    172      -9.6074      1.00000
    173      -9.6071      1.00000
    174      -9.1726      1.00000
    175      -9.1716      1.00000
    176      -9.1711      1.00000
    177      -9.1705      1.00000
    178      -9.0866      1.00000
    179      -9.0853      1.00000
    180      -8.9596      1.00000
    181      -8.9596      1.00000
    182      -8.9592      1.00000
    183      -8.9587      1.00000
    184      -8.9273      1.00000
    185      -8.8731      1.00000
    186      -8.8724      1.00000
    187      -8.8227      1.00000
    188      -8.8223      1.00000
    189      -8.7803      1.00000
    190      -8.7803      1.00000
    191      -8.7798      1.00000
    192      -8.7789      1.00000
    193      -8.7785      1.00000
    194      -8.7780      1.00000
    195      -8.6402      1.00000
    196      -8.5923      1.00000
    197      -8.5915      1.00000
    198      -8.5830      1.00000
    199      -8.5819      1.00000
    200      -8.5814      1.00000
    201      -8.5810      1.00000
    202      -8.5387      1.00000
    203      -8.5247      1.00000
    204      -8.5244      1.00000
    205      -8.4877      1.00000
    206      -8.4866      1.00000
    207      -8.4840      1.00000
    208      -8.4839      1.00000
    209      -8.4277      1.00000
    210      -8.2687      1.00000
    211      -8.2683      1.00000
    212      -8.2674      1.00000
    213      -8.2672      1.00000
    214      -8.1238      1.00000
    215      -8.1234      1.00000
    216      -8.0545      1.00000
    217      -6.4649      1.00000
    218      -6.4642      1.00000
    219      -6.4540      1.00000
    220      -6.4204      1.00000
    221      -6.4199      1.00000
    222      -6.3927      1.00000
    223      -6.3922      1.00000
    224      -6.3921      1.00000
    225      -6.3919      1.00000
    226      -6.3533      1.00000
    227      -6.3527      1.00000
    228      -6.3275      1.00000
    229      -6.3268      1.00000
    230      -6.2757      1.00000
    231      -6.2462      1.00000
    232      -6.2460      1.00000
    233      -6.2456      1.00000
    234      -6.2454      1.00000
    235      -6.1875      1.00000
    236      -6.1232      1.00000
    237      -6.1229      1.00000
    238      -6.1225      1.00000
    239      -6.1223      1.00000
    240      -6.0202      1.00000
    241      -6.0194      1.00000
    242      -6.0156      1.00000
    243      -6.0155      1.00000
    244      -5.6524      1.00000
    245      -5.6517      1.00000
    246      -5.6258      1.00000
    247      -5.5957      1.00000
    248      -5.5947      1.00000
    249      -5.5396      1.00000
    250      -5.4739      1.00000
    251      -5.4737      1.00000
    252      -5.4642      1.00000
    253      -5.4634      1.00000
    254      -5.4278      1.00000
    255      -5.4273      1.00000
    256      -5.4272      1.00000
    257      -5.4270      1.00000
    258      -5.3775      1.00000
    259      -5.3772      1.00000
    260      -5.2301      1.00000
    261      -5.2295      1.00000
    262      -5.2204      1.00000
    263      -5.1900      1.00000
    264      -5.1898      1.00000
    265      -5.1896      1.00000
    266      -5.1893      1.00000
    267      -5.1567      1.00000
    268      -5.1562      1.00000
    269      -5.1207      1.00000
    270      -5.1204      1.00000
    271      -5.1203      1.00000
    272      -5.1201      1.00000
    273      -5.0954      1.00000
    274      -5.0859      1.00000
    275      -5.0856      1.00000
    276      -5.0856      1.00000
    277      -5.0854      1.00000
    278      -5.0795      1.00000
    279      -5.0790      1.00000
    280      -5.0743      1.00000
    281      -5.0737      1.00000
    282      -5.0523      1.00000
    283      -5.0521      1.00000
    284      -5.0493      1.00000
    285      -5.0485      1.00000
    286      -5.0484      1.00000
    287      -5.0482      1.00000
    288      -5.0039      1.00000
    289      -5.0035      1.00000
    290      -4.9979      1.00000
    291      -4.9977      1.00000
    292      -4.9976      1.00000
    293      -4.9972      1.00000
    294      -4.9900      1.00000
    295      -4.9485      1.00000
    296      -4.9479      1.00000
    297      -4.9313      1.00000
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    299      -4.9265      1.00000
    300      -4.8700      1.00000
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    303      -4.8339      1.00000
    304      -4.8338      1.00000
    305      -4.8336      1.00000
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    307      -4.0241      1.00000
    308      -4.0236      1.00000
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    310      -4.0231      1.00000
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    313      -3.9884      1.00000
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    330      -3.8234      1.00000
    331      -3.8230      1.00000
    332      -3.8227      1.00000
    333      -3.8224      1.00000
    334      -3.6555      1.00000
    335      -3.4806      1.00000
    336      -3.4803      1.00000
    337      -3.4801      1.00000
    338      -3.4797      1.00000
    339      -3.4651      1.00000
    340      -3.4646      1.00000
    341      -3.3621      1.00000
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    344      -3.3612      1.00000
    345      -3.2932      1.00000
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    347      -3.2788      1.00000
    348      -3.2784      1.00000
    349      -3.2782      1.00000
    350      -3.2774      1.00000
    351      -3.2660      1.00000
    352      -3.2657      1.00000
    353      -3.1626      1.00000
    354      -3.1625      1.00000
    355      -3.1617      1.00000
    356      -3.1570      1.00000
    357      -3.1566      1.00000
    358      -3.1437      1.00000
    359      -3.1405      1.00000
    360      -3.1402      1.00000
    361       3.3002      0.00000
    362       4.0571      0.00000
    363       4.0578      0.00000
    364       4.7023      0.00000
    365       4.7028      0.00000
    366       4.7031      0.00000
    367       4.7036      0.00000
    368       4.9255      0.00000
    369       4.9256      0.00000
    370       5.1482      0.00000
    371       5.4805      0.00000
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    373       5.4940      0.00000
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    376       5.5423      0.00000
    377       5.5919      0.00000
    378       5.5922      0.00000
    379       5.5938      0.00000
    380       5.5940      0.00000
    381       5.6323      0.00000
    382       6.3343      0.00000
    383       6.3348      0.00000
    384       6.3637      0.00000
    385       6.3661      0.00000
    386       6.4080      0.00000
    387       6.4240      0.00000
    388       6.6932      0.00000
    389       6.6941      0.00000
    390       6.7108      0.00000
    391       6.7137      0.00000
    392       6.7617      0.00000
    393       6.7621      0.00000
    394       6.7629      0.00000
    395       6.7634      0.00000
    396       6.8407      0.00000
    397       6.8414      0.00000
    398       6.8866      0.00000
    399       6.8872      0.00000
    400       6.8911      0.00000
    401       6.8920      0.00000
    402       6.8940      0.00000
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    404       6.9156      0.00000
    405       6.9854      0.00000
    406       6.9861      0.00000
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    409       7.0241      0.00000
    410       7.0330      0.00000
    411       7.1841      0.00000
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    416       7.3906      0.00000
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    420       7.4237      0.00000
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    423       7.5005      0.00000
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    426       7.5022      0.00000
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    428       7.5052      0.00000
    429       7.6024      0.00000
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    432       7.7261      0.00000
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    450       8.1469      0.00000
    451       8.1779      0.00000
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    454       8.2799      0.00000
    455       8.2806      0.00000
    456       8.3427      0.00000
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    478       8.9274      0.00000
    479       8.9342      0.00000
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    481       8.9968      0.00000
    482       9.0204      0.00000
    483       9.0420      0.00000
    484       9.0427      0.00000
    485       9.0446      0.00000
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    487       9.0704      0.00000
    488       9.1183      0.00000
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    490       9.2135      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-68.708  69.202  19.255  -0.009   0.006  -0.006   0.009  -0.006
 69.202 -69.736 -18.934   0.009  -0.006   0.006  -0.009   0.006
 19.255 -18.934   6.186   0.002  -0.001   0.001  -0.002   0.001
 -0.009   0.009   0.002 -66.412   0.002  -0.005  67.089  -0.002
  0.006  -0.006  -0.001   0.002 -66.415  -0.006  -0.002  67.092
 -0.006   0.006   0.001  -0.005  -0.006 -66.420   0.005   0.006
  0.009  -0.009  -0.002  67.089  -0.002   0.005 -68.051   0.002
 -0.006   0.006   0.001  -0.002  67.092   0.006   0.002 -68.054
  0.006  -0.006  -0.001   0.005   0.006  67.097  -0.004  -0.006
  0.002  -0.002   0.000   4.199  -0.000   0.000  -4.226   0.000
 -0.001   0.001  -0.000  -0.000   4.199   0.001   0.000  -4.227
  0.001  -0.001   0.000   0.000   0.001   4.200  -0.000  -0.001
 -0.001   0.002   0.004  -0.003   0.000  -0.002   0.007  -0.001
  0.000  -0.001  -0.001   0.000  -0.001   0.000   0.001   0.002
  0.000  -0.000  -0.001   0.001   0.003   0.002  -0.000  -0.006
 -0.001   0.002   0.005   0.000   0.001  -0.001  -0.001  -0.003
 -0.001   0.001   0.003   0.000  -0.000   0.000   0.001   0.001
  0.003  -0.004  -0.003   0.020  -0.002   0.011  -0.022   0.003
 -0.002   0.002   0.001   0.004   0.005  -0.002  -0.005  -0.005
 -0.001   0.001   0.000  -0.002  -0.019  -0.012   0.002   0.021
  0.004  -0.005  -0.004  -0.002  -0.008   0.008   0.003   0.010
  0.003  -0.003  -0.003   0.003   0.002  -0.007  -0.004  -0.002
 pseudopotential strength for first ion, spin component:           2
-68.708  69.202  19.255  -0.009   0.006  -0.006   0.009  -0.006
 69.202 -69.736 -18.934   0.009  -0.006   0.006  -0.009   0.006
 19.255 -18.934   6.186   0.002  -0.001   0.001  -0.002   0.001
 -0.009   0.009   0.002 -66.412   0.002  -0.005  67.089  -0.002
  0.006  -0.006  -0.001   0.002 -66.415  -0.006  -0.002  67.092
 -0.006   0.006   0.001  -0.005  -0.006 -66.420   0.005   0.006
  0.009  -0.009  -0.002  67.089  -0.002   0.005 -68.051   0.002
 -0.006   0.006   0.001  -0.002  67.092   0.006   0.002 -68.054
  0.006  -0.006  -0.001   0.005   0.006  67.097  -0.004  -0.006
  0.002  -0.002   0.000   4.199  -0.000   0.000  -4.226   0.000
 -0.001   0.001  -0.000  -0.000   4.199   0.001   0.000  -4.227
  0.001  -0.001   0.000   0.000   0.001   4.200  -0.000  -0.001
 -0.001   0.002   0.004  -0.003   0.000  -0.002   0.007  -0.001
  0.000  -0.001  -0.001   0.000  -0.001   0.000   0.001   0.002
  0.000  -0.000  -0.001   0.001   0.003   0.002  -0.000  -0.006
 -0.001   0.002   0.005   0.000   0.001  -0.001  -0.001  -0.003
 -0.001   0.001   0.003   0.000  -0.000   0.000   0.001   0.001
  0.003  -0.004  -0.003   0.020  -0.002   0.011  -0.022   0.003
 -0.002   0.002   0.001   0.004   0.005  -0.002  -0.005  -0.005
 -0.001   0.001   0.000  -0.002  -0.019  -0.012   0.002   0.021
  0.004  -0.005  -0.004  -0.002  -0.008   0.008   0.003   0.010
  0.003  -0.003  -0.003   0.003   0.002  -0.007  -0.004  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.652   1.495   0.964   0.027  -0.007   0.020   0.029  -0.018   0.024   0.012  -0.006   0.010  -0.008  -0.004   0.002  -0.005
  1.495   2.359   0.866   0.029  -0.014   0.024   0.031  -0.024   0.028   0.011  -0.005   0.010  -0.008  -0.004   0.002  -0.005
  0.964   0.866   0.527  -0.005   0.002  -0.004  -0.005   0.004  -0.004  -0.012   0.011  -0.010  -0.008   0.003   0.000  -0.009
  0.027   0.029  -0.005   3.287  -0.009  -0.025   1.249  -0.010  -0.020   0.663   0.001  -0.013  -0.157  -0.073  -0.006   0.020
 -0.007  -0.014   0.002  -0.009   3.300  -0.020  -0.010   1.264  -0.016   0.001   0.662  -0.014   0.021  -0.005   0.153   0.109
  0.020   0.024  -0.004  -0.025  -0.020   3.277  -0.020  -0.016   1.249  -0.013  -0.014   0.652  -0.068   0.021   0.093  -0.108
  0.029   0.031  -0.005   1.249  -0.010  -0.020   1.211  -0.012  -0.016   0.706   0.001  -0.015  -0.159  -0.074  -0.006   0.020
 -0.018  -0.024   0.004  -0.010   1.264  -0.016  -0.012   1.228  -0.011   0.002   0.704  -0.016   0.021  -0.005   0.155   0.110
  0.024   0.028  -0.004  -0.020  -0.016   1.249  -0.016  -0.011   1.221  -0.015  -0.015   0.692  -0.069   0.021   0.094  -0.109
  0.012   0.011  -0.012   0.663   0.001  -0.013   0.706   0.002  -0.015   0.487   0.010  -0.017  -0.090  -0.037  -0.004   0.012
 -0.006  -0.005   0.011   0.001   0.662  -0.014   0.001   0.704  -0.015   0.010   0.474  -0.021   0.014  -0.006   0.087   0.059
  0.010   0.010  -0.010  -0.013  -0.014   0.652  -0.015  -0.016   0.692  -0.017  -0.021   0.456  -0.039   0.014   0.053  -0.060
 -0.008  -0.008  -0.008  -0.157   0.021  -0.068  -0.159   0.021  -0.069  -0.090   0.014  -0.039   0.054   0.010  -0.003   0.007
 -0.004  -0.004   0.003  -0.073  -0.005   0.021  -0.074  -0.005   0.021  -0.037  -0.006   0.014   0.010   0.028   0.001  -0.005
  0.002   0.002   0.000  -0.006   0.153   0.093  -0.006   0.155   0.094  -0.004   0.087   0.053  -0.003   0.001   0.058   0.006
 -0.005  -0.005  -0.009   0.020   0.109  -0.108   0.020   0.110  -0.109   0.012   0.059  -0.060   0.007  -0.005   0.006   0.045
  0.001   0.001  -0.005  -0.074  -0.016   0.105  -0.076  -0.017   0.107  -0.040  -0.009   0.060   0.003   0.007   0.008  -0.015
 -0.000  -0.000  -0.000  -0.009   0.001  -0.004  -0.008   0.001  -0.004  -0.004   0.001  -0.002   0.002   0.001  -0.000   0.000
 -0.000  -0.000  -0.000  -0.004  -0.000   0.001  -0.004  -0.000   0.001  -0.002  -0.000   0.001   0.001   0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.009   0.005  -0.000   0.008   0.005  -0.000   0.004   0.002  -0.000   0.000   0.002   0.000
 -0.000  -0.000  -0.000   0.001   0.006  -0.006   0.001   0.006  -0.006   0.001   0.003  -0.003   0.000  -0.000   0.000   0.002
  0.000   0.000  -0.000  -0.004  -0.001   0.006  -0.004  -0.001   0.006  -0.002  -0.000   0.003   0.000   0.000   0.000  -0.001
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0044: real time      0.0044
    FORNL :  cpu time      0.2063: real time      0.2068
    STRESS:  cpu time      2.6173: real time      2.6236
    FORCOR:  cpu time      0.5225: real time      0.5237
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   672.68007   672.68007   672.68007
  Ewald    -374.45307  -376.83818  -707.10770     0.66917     0.71845     2.85195
  Hartree 18828.20320 18826.53550 18420.80907     0.86608     0.30123     1.77905
  E(xc)   -4094.55921 -4094.54767 -4094.28496     0.01206     0.00091    -0.00354
  Local  -34331.06251-34327.14491-33593.58304    -1.68000    -0.98984    -4.54978
  n-local  1801.84894  1801.81645  1800.48699    -0.03312     0.02453     0.03312
  augment  3908.80383  3908.84445  3909.44017     0.04198     0.00741    -0.00985
  Kinetic 13588.33037 13588.45906 13591.26652     0.07995    -0.04778    -0.10618
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.20839    -0.19523    -0.29288    -0.04388     0.01493    -0.00525
  in kB      -0.13594    -0.12735    -0.19105    -0.02862     0.00974    -0.00342
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2456.12
      direct lattice vectors                 reciprocal lattice vectors
    13.779545404 -0.000005215  0.000344729     0.072571351  0.041905220 -0.000003044
    -6.890126711 11.932303414  0.000058632     0.000000032  0.083806134 -0.000000670
     0.000557641  0.000119408 14.937950358    -0.000001675 -0.000001296  0.066943588

  length of vectors
    13.779545409 13.778741265 14.937950368     0.083801243  0.083806134  0.066943588


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.207E+03 -.140E+03 0.157E+03   0.207E+03 0.140E+03 -.156E+03   0.512E+00 0.746E+00 -.411E+00
   0.225E+03 -.109E+03 0.157E+03   -.224E+03 0.109E+03 -.156E+03   -.925E+00 0.650E-01 -.411E+00
   -.180E+02 0.250E+03 0.157E+03   0.176E+02 -.249E+03 -.156E+03   0.401E+00 -.848E+00 -.407E+00
   -.225E+03 0.109E+03 -.156E+03   0.224E+03 -.109E+03 0.156E+03   0.887E+00 -.753E-01 0.393E+00
   0.182E+02 -.250E+03 -.157E+03   -.178E+02 0.249E+03 0.156E+03   -.404E+00 0.812E+00 0.399E+00
   0.207E+03 0.140E+03 -.157E+03   -.207E+03 -.140E+03 0.156E+03   -.511E+00 -.740E+00 0.397E+00
   -.179E+02 0.250E+03 0.157E+03   0.175E+02 -.249E+03 -.156E+03   0.394E+00 -.820E+00 -.423E+00
   -.207E+03 -.140E+03 0.157E+03   0.207E+03 0.140E+03 -.156E+03   0.503E+00 0.763E+00 -.428E+00
   -.207E+03 -.140E+03 0.157E+03   0.207E+03 0.140E+03 -.156E+03   0.512E+00 0.748E+00 -.413E+00
   -.183E+02 0.250E+03 0.157E+03   0.179E+02 -.249E+03 -.156E+03   0.398E+00 -.821E+00 -.400E+00
   -.225E+03 0.109E+03 -.157E+03   0.224E+03 -.109E+03 0.156E+03   0.910E+00 -.553E-01 0.407E+00
   -.225E+03 0.109E+03 -.157E+03   0.224E+03 -.109E+03 0.156E+03   0.893E+00 -.638E-01 0.421E+00
   0.225E+03 -.109E+03 0.156E+03   -.224E+03 0.109E+03 -.156E+03   -.895E+00 0.547E-01 -.400E+00
   0.225E+03 -.109E+03 0.157E+03   -.224E+03 0.109E+03 -.156E+03   -.904E+00 0.733E-01 -.420E+00
   0.180E+02 -.250E+03 -.156E+03   -.176E+02 0.249E+03 0.156E+03   -.400E+00 0.817E+00 0.415E+00
   0.207E+03 0.140E+03 -.157E+03   -.207E+03 -.140E+03 0.156E+03   -.496E+00 -.741E+00 0.421E+00
   0.179E+02 -.250E+03 -.157E+03   -.175E+02 0.249E+03 0.156E+03   -.405E+00 0.814E+00 0.413E+00
   0.207E+03 0.140E+03 -.157E+03   -.207E+03 -.140E+03 0.156E+03   -.500E+00 -.744E+00 0.410E+00
   -.154E+02 -.117E+03 -.819E+02   0.152E+02 0.116E+03 0.816E+02   0.139E+00 0.266E+00 0.280E+00
   -.156E+02 -.117E+03 -.821E+02   0.154E+02 0.117E+03 0.819E+02   0.149E+00 0.288E+00 0.288E+00
   0.109E+03 0.449E+02 -.821E+02   -.109E+03 -.449E+02 0.818E+02   -.321E+00 -.119E-01 0.293E+00
   0.109E+03 0.451E+02 -.821E+02   -.109E+03 -.451E+02 0.818E+02   -.307E+00 -.948E-02 0.302E+00
   0.109E+03 0.450E+02 -.820E+02   -.109E+03 -.450E+02 0.818E+02   -.308E+00 -.112E-01 0.291E+00
   -.156E+02 -.117E+03 -.821E+02   0.155E+02 0.116E+03 0.818E+02   0.145E+00 0.271E+00 0.298E+00
   0.933E+02 -.715E+02 0.819E+02   -.932E+02 0.713E+02 -.817E+02   -.155E+00 0.250E+00 -.292E+00
   0.933E+02 -.717E+02 0.821E+02   -.932E+02 0.714E+02 -.818E+02   -.168E+00 0.251E+00 -.291E+00
   -.934E+02 0.718E+02 -.820E+02   0.933E+02 -.715E+02 0.818E+02   0.167E+00 -.267E+00 0.291E+00
   -.933E+02 0.717E+02 -.820E+02   0.932E+02 -.715E+02 0.817E+02   0.160E+00 -.264E+00 0.290E+00
   -.933E+02 0.718E+02 -.820E+02   0.932E+02 -.715E+02 0.817E+02   0.153E+00 -.273E+00 0.291E+00
   0.154E+02 0.117E+03 0.817E+02   -.153E+02 -.117E+03 -.815E+02   -.143E+00 -.268E+00 -.272E+00
   -.109E+03 -.449E+02 0.821E+02   0.108E+03 0.449E+02 -.818E+02   0.290E+00 0.636E-02 -.297E+00
   0.155E+02 0.117E+03 0.819E+02   -.153E+02 -.117E+03 -.817E+02   -.140E+00 -.273E+00 -.293E+00
   0.156E+02 0.117E+03 0.820E+02   -.155E+02 -.117E+03 -.818E+02   -.146E+00 -.271E+00 -.292E+00
   -.109E+03 -.449E+02 0.821E+02   0.108E+03 0.449E+02 -.819E+02   0.306E+00 0.143E-01 -.299E+00
   0.936E+02 -.717E+02 0.822E+02   -.934E+02 0.715E+02 -.819E+02   -.177E+00 0.261E+00 -.305E+00
   -.109E+03 -.450E+02 0.820E+02   0.109E+03 0.450E+02 -.817E+02   0.313E+00 0.467E-02 -.284E+00
   -.149E+03 0.105E+02 -.216E+03   0.153E+03 -.368E+02 0.228E+03   -.418E+01 0.264E+02 -.121E+02
   -.149E+03 0.108E+02 -.216E+03   0.153E+03 -.371E+02 0.228E+03   -.416E+01 0.264E+02 -.120E+02
   0.655E+02 -.135E+03 -.216E+03   -.448E+02 0.151E+03 0.228E+03   -.208E+02 -.168E+02 -.120E+02
   -.834E+02 -.124E+03 0.216E+03   0.108E+03 0.114E+03 -.228E+03   -.249E+02 0.962E+01 0.121E+02
   0.149E+03 -.105E+02 0.216E+03   -.153E+03 0.368E+02 -.228E+03   0.412E+01 -.264E+02 0.121E+02
   0.655E+02 -.134E+03 -.215E+03   -.448E+02 0.151E+03 0.227E+03   -.208E+02 -.167E+02 -.120E+02
   -.839E+02 -.124E+03 0.216E+03   0.109E+03 0.114E+03 -.228E+03   -.250E+02 0.955E+01 0.121E+02
   0.653E+02 -.134E+03 -.216E+03   -.446E+02 0.151E+03 0.228E+03   -.208E+02 -.168E+02 -.121E+02
   0.149E+03 -.107E+02 0.217E+03   -.153E+03 0.369E+02 -.229E+03   0.414E+01 -.264E+02 0.121E+02
   0.149E+03 -.106E+02 0.216E+03   -.153E+03 0.369E+02 -.228E+03   0.416E+01 -.264E+02 0.121E+02
   -.149E+03 0.107E+02 -.216E+03   0.153E+03 -.369E+02 0.228E+03   -.411E+01 0.264E+02 -.121E+02
   -.836E+02 -.124E+03 0.216E+03   0.108E+03 0.114E+03 -.228E+03   -.249E+02 0.962E+01 0.120E+02
   0.839E+02 0.124E+03 -.216E+03   -.109E+03 -.114E+03 0.228E+03   0.249E+02 -.959E+01 -.121E+02
   -.653E+02 0.134E+03 0.216E+03   0.446E+02 -.151E+03 -.228E+03   0.208E+02 0.167E+02 0.121E+02
   0.836E+02 0.124E+03 -.216E+03   -.108E+03 -.114E+03 0.228E+03   0.249E+02 -.961E+01 -.121E+02
   -.653E+02 0.134E+03 0.216E+03   0.446E+02 -.151E+03 -.228E+03   0.208E+02 0.168E+02 0.120E+02
   0.834E+02 0.124E+03 -.216E+03   -.108E+03 -.114E+03 0.228E+03   0.249E+02 -.964E+01 -.121E+02
   -.654E+02 0.134E+03 0.216E+03   0.447E+02 -.151E+03 -.228E+03   0.208E+02 0.167E+02 0.120E+02
   -.210E+03 -.251E+03 0.195E+02   0.206E+03 0.277E+03 -.639E+01   0.368E+01 -.264E+02 -.132E+02
   -.210E+03 -.251E+03 0.194E+02   0.206E+03 0.277E+03 -.628E+01   0.372E+01 -.264E+02 -.131E+02
   0.322E+03 -.567E+02 0.194E+02   -.343E+03 0.403E+02 -.631E+01   0.210E+02 0.164E+02 -.132E+02
   -.112E+03 0.307E+03 0.196E+02   0.137E+03 -.317E+03 -.649E+01   -.248E+02 0.100E+02 -.131E+02
   -.210E+03 -.251E+03 0.193E+02   0.206E+03 0.278E+03 -.623E+01   0.367E+01 -.265E+02 -.131E+02
   0.322E+03 -.565E+02 0.198E+02   -.343E+03 0.401E+02 -.666E+01   0.210E+02 0.165E+02 -.131E+02
   -.112E+03 0.307E+03 0.192E+02   0.137E+03 -.317E+03 -.598E+01   -.247E+02 0.999E+01 -.132E+02
   0.322E+03 -.561E+02 0.196E+02   -.343E+03 0.397E+02 -.653E+01   0.210E+02 0.164E+02 -.131E+02
   -.113E+03 0.307E+03 0.202E+02   0.138E+03 -.317E+03 -.717E+01   -.248E+02 0.100E+02 -.131E+02
   0.113E+03 -.307E+03 -.198E+02   -.137E+03 0.317E+03 0.669E+01   0.248E+02 -.101E+02 0.131E+02
   -.322E+03 0.560E+02 -.198E+02   0.343E+03 -.396E+02 0.675E+01   -.210E+02 -.165E+02 0.131E+02
   0.112E+03 -.307E+03 -.196E+02   -.137E+03 0.317E+03 0.649E+01   0.248E+02 -.100E+02 0.131E+02
   0.112E+03 -.307E+03 -.200E+02   -.137E+03 0.317E+03 0.687E+01   0.248E+02 -.997E+01 0.131E+02
   -.322E+03 0.566E+02 -.192E+02   0.343E+03 -.403E+02 0.608E+01   -.210E+02 -.164E+02 0.132E+02
   -.322E+03 0.561E+02 -.193E+02   0.343E+03 -.397E+02 0.621E+01   -.211E+02 -.164E+02 0.131E+02
   0.210E+03 0.251E+03 -.193E+02   -.206E+03 -.277E+03 0.611E+01   -.366E+01 0.264E+02 0.132E+02
   0.210E+03 0.251E+03 -.199E+02   -.206E+03 -.277E+03 0.679E+01   -.374E+01 0.264E+02 0.131E+02
   0.210E+03 0.251E+03 -.191E+02   -.207E+03 -.277E+03 0.588E+01   -.366E+01 0.264E+02 0.132E+02
   0.602E+02 -.180E+03 -.290E+03   -.391E+02 0.188E+03 0.309E+03   -.212E+02 -.736E+01 -.192E+02
   0.600E+02 -.181E+03 -.289E+03   -.389E+02 0.188E+03 0.308E+03   -.212E+02 -.738E+01 -.191E+02
   0.126E+03 0.143E+03 -.289E+03   -.143E+03 -.128E+03 0.308E+03   0.170E+02 -.147E+02 -.191E+02
   -.600E+02 0.180E+03 0.289E+03   0.389E+02 -.187E+03 -.308E+03   0.212E+02 0.727E+01 0.191E+02
   -.126E+03 -.142E+03 0.289E+03   0.143E+03 0.127E+03 -.308E+03   -.170E+02 0.147E+02 0.191E+02
   0.125E+03 0.142E+03 -.289E+03   -.142E+03 -.128E+03 0.308E+03   0.169E+02 -.148E+02 -.191E+02
   -.601E+02 0.181E+03 0.289E+03   0.389E+02 -.188E+03 -.308E+03   0.212E+02 0.741E+01 0.191E+02
   0.126E+03 0.142E+03 -.290E+03   -.143E+03 -.128E+03 0.309E+03   0.170E+02 -.147E+02 -.191E+02
   -.126E+03 -.143E+03 0.289E+03   0.143E+03 0.128E+03 -.308E+03   -.170E+02 0.147E+02 0.191E+02
   -.126E+03 -.142E+03 0.289E+03   0.143E+03 0.128E+03 -.308E+03   -.170E+02 0.147E+02 0.191E+02
   0.601E+02 -.180E+03 -.289E+03   -.389E+02 0.187E+03 0.308E+03   -.212E+02 -.731E+01 -.191E+02
   -.605E+02 0.180E+03 0.289E+03   0.394E+02 -.188E+03 -.308E+03   0.212E+02 0.736E+01 0.191E+02
   0.186E+03 -.378E+02 0.290E+03   -.181E+03 0.597E+02 -.309E+03   -.426E+01 -.220E+02 0.191E+02
   -.186E+03 0.381E+02 -.289E+03   0.182E+03 -.601E+02 0.308E+03   0.420E+01 0.221E+02 -.191E+02
   0.186E+03 -.380E+02 0.290E+03   -.182E+03 0.599E+02 -.309E+03   -.424E+01 -.221E+02 0.191E+02
   0.187E+03 -.382E+02 0.289E+03   -.182E+03 0.602E+02 -.308E+03   -.422E+01 -.221E+02 0.191E+02
   -.186E+03 0.378E+02 -.290E+03   0.182E+03 -.598E+02 0.309E+03   0.423E+01 0.221E+02 -.191E+02
   -.186E+03 0.376E+02 -.290E+03   0.182E+03 -.595E+02 0.309E+03   0.428E+01 0.220E+02 -.191E+02
   0.159E+03 -.304E+03 -.696E+02   -.170E+03 0.322E+03 0.495E+02   0.103E+02 -.182E+02 0.202E+02
   0.159E+03 -.304E+03 -.696E+02   -.170E+03 0.322E+03 0.495E+02   0.104E+02 -.182E+02 0.202E+02
   0.183E+03 0.290E+03 -.697E+02   -.194E+03 -.308E+03 0.496E+02   0.106E+02 0.182E+02 0.202E+02
   -.343E+03 0.137E+02 -.697E+02   0.364E+03 -.139E+02 0.496E+02   -.210E+02 0.149E+00 0.202E+02
   0.184E+03 0.290E+03 -.698E+02   -.194E+03 -.308E+03 0.496E+02   0.107E+02 0.181E+02 0.202E+02
   0.183E+03 0.290E+03 -.695E+02   -.194E+03 -.308E+03 0.493E+02   0.106E+02 0.180E+02 0.202E+02
   -.342E+03 0.141E+02 -.697E+02   0.363E+03 -.143E+02 0.495E+02   -.209E+02 0.218E+00 0.202E+02
   -.343E+03 0.140E+02 -.698E+02   0.364E+03 -.142E+02 0.496E+02   -.210E+02 0.219E+00 0.202E+02
   0.159E+03 -.304E+03 -.694E+02   -.170E+03 0.322E+03 0.493E+02   0.104E+02 -.182E+02 0.202E+02
   0.343E+03 -.140E+02 0.695E+02   -.364E+03 0.143E+02 -.494E+02   0.210E+02 -.238E+00 -.202E+02
   -.159E+03 0.304E+03 0.695E+02   0.170E+03 -.322E+03 -.494E+02   -.103E+02 0.183E+02 -.202E+02
   0.342E+03 -.141E+02 0.697E+02   -.363E+03 0.144E+02 -.495E+02   0.209E+02 -.234E+00 -.202E+02
   0.342E+03 -.137E+02 0.697E+02   -.363E+03 0.138E+02 -.495E+02   0.209E+02 -.161E+00 -.202E+02
   -.159E+03 0.303E+03 0.695E+02   0.170E+03 -.322E+03 -.494E+02   -.104E+02 0.182E+02 -.202E+02
   -.160E+03 0.304E+03 0.697E+02   0.170E+03 -.322E+03 -.495E+02   -.104E+02 0.182E+02 -.202E+02
   -.183E+03 -.290E+03 0.693E+02   0.194E+03 0.308E+03 -.492E+02   -.107E+02 -.181E+02 -.202E+02
   -.183E+03 -.290E+03 0.697E+02   0.194E+03 0.308E+03 -.496E+02   -.106E+02 -.181E+02 -.202E+02
   -.184E+03 -.290E+03 0.697E+02   0.194E+03 0.308E+03 -.495E+02   -.107E+02 -.181E+02 -.202E+02
 -----------------------------------------------------------------------------------------------
   0.386E+00 0.361E+00 -.117E+00   -.159E-11 0.171E-12 0.526E-12   -.395E+00 -.354E+00 0.105E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -3.75069     11.89907     13.40441        -0.008429      0.001944      0.007321
     -1.53981      2.73485     13.40481        -0.008625     -0.013909      0.012363
      5.29152      9.23074     13.40525         0.008080      0.003678      0.012993
      8.43026      9.19782      1.53393        -0.003910      0.000184     -0.011133
      1.59842      2.70178      1.53390        -0.011263      0.002464     -0.011377
     10.64071      0.03363      1.53391         0.009719     -0.016166     -0.014403
     -1.59841      5.25276      8.42553         0.006474      0.004822      0.003570
      3.13939      7.92099      8.42613        -0.001506      0.025239     -0.008692
     10.02886      3.94401      3.44601        -0.001091      0.003355      0.013485
      5.29144      1.27578      3.44572        -0.000239     -0.001351      0.015643
      1.54064      5.22010     11.49236         0.007383      0.007390     -0.017637
      8.43047      1.24236      6.51257        -0.000050     -0.002858     -0.007281
     -1.54087     10.68995      8.42532         0.003067     -0.017070      0.012803
      5.34912      6.71229      3.44714        -0.005710      0.005404     -0.004605
      1.59891     10.65674     11.49125        -0.016440     -0.003609     -0.001894
     -3.13895      7.98864     11.49185         0.005656      0.000270     -0.007217
      8.48884      6.67945      6.51259        -0.017483      0.001416     -0.002576
      3.75061      4.01116      6.51307         0.002074     -0.003633     -0.011714
     -1.53280      2.73497      1.60971        -0.005817      0.004351      0.001616
     -1.53289     10.69025     11.56785        -0.005527      0.013826     -0.009010
     -1.60202      5.25982     11.56753         0.003689     -0.017784     -0.003852
      5.28638      1.28174      6.58795         0.009081     -0.010753     -0.002124
      5.28758      9.23751      1.61045        -0.005999     -0.006975     -0.000700
      5.35658      6.71276      6.58943        -0.009922      0.009679      0.004268
     -3.13560      7.99468      8.34936        -0.006932      0.005402     -0.002478
      3.75452      4.01735      3.37008        -0.015380      0.001329      0.003575
      3.13553      7.91536     11.56816         0.005282     -0.003204      0.003734
     10.02524      3.93758      6.58875         0.009035     -0.001731     -0.002681
     -3.75467     11.89271      1.60963         0.009071     -0.012055     -0.004388
      1.53334      5.21925      8.34984         0.007106     -0.006043      0.003039
      1.60213     10.65017      8.34929        -0.002521      0.010262     -0.002620
      8.42296      1.24242      3.37001         0.013198     -0.003651     -0.005355
      8.42307      9.19758     13.32893         0.017298     -0.004715      0.001716
      8.49211      6.67271      3.37063         0.006784      0.023951     -0.003741
     10.64483      0.03943     13.32864         0.002652      0.004936      0.002687
      1.60264      2.69512     13.32940         0.003860      0.010750      0.001234
     11.81298      1.28475      1.84410         0.015633      0.013986     -0.014408
     -1.96635      9.24029     11.80096         0.009069     -0.013182     -0.006599
     -0.12929      5.61000     11.80005        -0.017323      0.014723     -0.007428
     -2.09745      6.89320      8.11603         0.002302      0.016453      0.012795
      1.96828      6.66889      8.11596        -0.012760      0.000406      0.016536
      6.75987      1.62991      6.82008        -0.022667      0.010666     -0.008366
      4.79462     10.87186     13.09499        -0.000339      0.014225      0.007918
      6.76028      9.58671      1.84393        -0.007504      0.011654     -0.010938
     -4.92270     10.64752     13.09362        -0.019780     -0.003682      0.011928
      8.85674      2.69276      3.13602        -0.020720     -0.017058      0.013530
      4.92177      5.26329      6.82411         0.013428     -0.004350     -0.010871
      4.79300      2.91621      3.13656         0.001694      0.022743      0.009519
      2.09643      9.01579     11.80135        -0.010645     -0.011024     -0.013562
      0.12935     10.30178      8.11567         0.004020     -0.013840      0.011804
      8.98684      5.03888      6.82268         0.001913     -0.021843     -0.014677
      0.13009      2.34514     13.09609         0.012005     -0.014952      0.009929
      2.09746      1.06177      1.84361        -0.005018     -0.024537     -0.007737
      7.01919      6.32401      3.13808         0.014354     -0.017229      0.010660
     11.44480      3.68383      2.48711         0.006104      0.004421      0.019056
     -2.33520     11.63850     12.44513         0.012781      0.006841      0.023374
     -2.02101      4.09092     12.44563        -0.013304      0.021619      0.014181
     11.24798      4.15733      7.46593        -0.004713     -0.013183      0.019035
      4.55548      7.66223      7.46662         0.007262      0.005940      0.026208
      4.86607      0.11268      7.46552        -0.010206      0.030029      0.008408
      4.35708      8.13590     12.44641         0.005243     -0.012466      0.020374
      4.86714      8.06838      2.48721        -0.008235      0.001940      0.025363
      4.35917      0.18051      2.48504        -0.004028     -0.013352      0.022228
     -4.35859      7.77535      7.47259         0.000569      0.005999     -0.024738
      2.02201      3.86464     12.45272         0.011345     -0.004308     -0.025319
      2.53156      3.79751      2.49320         0.008473      0.012383     -0.016231
      2.53209     11.75098     12.45163         0.012446      0.018241     -0.011678
      8.91229      7.84139      2.49277         0.008073     -0.013864     -0.018222
      2.02303     11.81865      7.47226         0.011757      0.008649     -0.036852
      2.33442      4.27054      7.47201        -0.003855     -0.011206     -0.023365
     -4.55377      8.24876     12.45223        -0.011233     -0.007824     -0.025306
      9.22432      0.29414      2.49137        -0.020954      0.002649     -0.004919
     -0.06409      2.87338      1.98207         0.000956     -0.014743     -0.017498
     -0.06395     10.82919     11.93868         0.005405     -0.014437     -0.011179
     -2.45683      6.46271     11.93827         0.018598     -0.008494     -0.012344
      0.06448      5.08251      7.97820        -0.008840      0.011314      0.013849
      2.45576      9.44689      7.97888        -0.001756     -0.027245      0.006944
      4.43352      2.48569      6.95965         0.016903     -0.008850     -0.008533
      6.95422      9.05799     12.95790        -0.000921      0.014839      0.011392
      4.43321     10.44039      1.98208         0.012723      0.004655     -0.009726
      2.45775      1.49299     12.95723        -0.014240     -0.004565      0.013728
      9.34649      5.46984      2.99955        -0.016159     -0.005192      0.007284
      6.82581      6.85028      6.95949         0.004356     -0.013702     -0.009900
      6.95376      1.10408      2.99905         0.017137      0.014134      0.015523
     -2.52021      9.33547      7.97730         0.014355     -0.006930      0.012757
      2.52138      6.57371     11.93912        -0.012452      0.008893     -0.010841
      4.36935      5.35854      2.99857         0.012696     -0.009917      0.008488
     11.25891      1.38129     12.95780         0.007438     -0.010297      0.006917
     -4.36932     10.55126      1.98172        -0.003027      0.027983     -0.009301
      9.40962      2.59645      6.95998        -0.002562      0.022963     -0.007905
     -1.75500      3.11986      0.14677        -0.001636      0.003807      0.010679
     -1.75604     11.07506     10.10504        -0.001165      0.008942      0.005641
     -1.82383      4.87272     10.10492        -0.010302      0.000696      0.019667
      3.58061      7.91572     10.10560         0.010024     -0.003303      0.007068
      5.06328      0.89658      5.12510        -0.007294     -0.004315      0.016442
      5.06525      8.85310      0.14761        -0.005214     -0.008115     -0.006520
     -3.31163     11.89194      0.14633         0.007734     -0.001137      0.008564
     10.46996      3.93700      5.12579         0.002281      0.000478      0.016163
      5.13333      7.09743      5.12685        -0.002973      0.004973     -0.007084
     -3.58017      7.99577      9.81208        -0.005916     -0.000917      0.001734
      1.75583      4.83354      9.81263         0.001512     -0.001971     -0.011010
      3.31037      4.01827      4.83308        -0.005909     -0.001391     -0.007119
     10.20153      0.03910     14.79175        -0.014149      0.000699     -0.006187
      8.64644      8.81380     14.79187        -0.002050     -0.005581     -0.001876
      8.64653      0.85740      4.83278         0.001099     -0.005899     -0.019510
      1.82490     11.03598      9.81146         0.003988      0.006520      0.022002
      1.82469      3.08063     14.79219         0.006473      0.001164     -0.010164
      8.71529      7.05863      4.83309         0.005032      0.004128     -0.004347
 -----------------------------------------------------------------------------------
    total drift:                               -0.008499      0.006519     -0.012137


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -996.21159714 eV

  energy  without entropy=     -996.21159714  energy(sigma->0) =     -996.21159714
 
 d Force = 0.1609475E-03[ 0.186E-03, 0.136E-03]  d Energy = 0.1630208E-03-0.207E-05
 d Force =-0.6909360E+00[-0.691E+00,-0.691E+00]  d Ewald  =-0.7148964E+00 0.240E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.4952: real time      1.4988


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.20839     -0.04410     -0.00525
     -0.04388     -0.19523      0.01492
     -0.00524      0.01493     -0.29288
  FORCES: max atom, RMS     0.039637    0.019863
  FORCE total and by dimension    0.206421    0.036852
  Stress total and by dimension    0.414353    0.292877


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time     12.1438: real time     12.2738
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      41291.64 KBytes
  max/ min on nodes  :       1539.55        909.52

    ORTHCH:  cpu time      0.1577: real time      0.1581
    POTLOK:  cpu time      1.5420: real time      1.5457
    EDDIAG:  cpu time      0.5470: real time      0.5483
    CHARGE:  cpu time      0.1665: real time      0.1669
     LOOP+:  cpu time    168.4250: real time    168.9542


--------------------------------------- Ionic step       12  -------------------------------------------




--------------------------------------- Iteration     12(   1)  ---------------------------------------


    POTLOK:  cpu time      0.4787: real time      0.4798
    SETDIJ:  cpu time      1.0106: real time      1.0130
    TRIAL :  cpu time      1.9233: real time      1.9281
    CORREC:  cpu time      2.3493: real time      2.3551
    CHARGE:  cpu time      0.1361: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      5.9052: real time      5.9197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1123842E-01  (-0.8154831E-02)
 number of electron     719.9999662 magnetization       0.0000000
 augmentation part      132.7749215 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.63367060
  Ewald energy   TEWEN  =     -1456.68189745
  -Hartree energ DENC   =    -56075.16904056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.13698902
  PAW double counting   =     74457.70018559   -79774.14275184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17008.36266014
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20035879 eV

  energy without entropy =     -996.20035879  energy(sigma->0) =     -996.20035879


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4741: real time      0.4752
    SETDIJ:  cpu time      1.0075: real time      1.0099
    TRIAL :  cpu time      1.8302: real time      1.8348
    CORREC:  cpu time      2.3345: real time      2.3402
    CHARGE:  cpu time      0.1703: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time      5.8178: real time      5.8321

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8211288E-02  (-0.1360173E-02)
 number of electron     719.9999661 magnetization       0.0000000
 augmentation part      132.8410565 magnetization       0.0000081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.63367060
  Ewald energy   TEWEN  =     -1456.68189745
  -Hartree energ DENC   =    -56077.89469202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.25602733
  PAW double counting   =     74454.83395490   -79769.49538346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.54539597
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20857008 eV

  energy without entropy =     -996.20857008  energy(sigma->0) =     -996.20857008


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time      0.5642: real time      0.5655
    SETDIJ:  cpu time      1.0578: real time      1.0603
    TRIAL :  cpu time      1.7774: real time      1.7819
    CORREC:  cpu time      2.3366: real time      2.3424
    CHARGE:  cpu time      0.1357: real time      0.1360
    --------------------------------------------
      LOOP:  cpu time      5.8724: real time      5.8874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1704964E-02  (-0.9640477E-03)
 number of electron     719.9999662 magnetization       0.0000000
 augmentation part      132.8116529 magnetization      -0.0000650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.63367060
  Ewald energy   TEWEN  =     -1456.68189745
  -Hartree energ DENC   =    -56077.29924019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.21239073
  PAW double counting   =     74453.59379875   -79771.35013672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.00400676
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21027505 eV

  energy without entropy =     -996.21027505  energy(sigma->0) =     -996.21027505


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4711: real time      0.4722
    SETDIJ:  cpu time      1.0054: real time      1.0078
    TRIAL :  cpu time      1.7683: real time      1.7727
    CORREC:  cpu time      2.3362: real time      2.3421
    CHARGE:  cpu time      0.1350: real time      0.1354
    --------------------------------------------
      LOOP:  cpu time      5.7171: real time      5.7314

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8110959E-03  (-0.3129124E-03)
 number of electron     719.9999662 magnetization       0.0000000
 augmentation part      132.7898537 magnetization      -0.0000222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.63367060
  Ewald energy   TEWEN  =     -1456.68189745
  -Hartree energ DENC   =    -56076.82570641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.17816509
  PAW double counting   =     74454.31088222   -79770.90369465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.60765153
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21108614 eV

  energy without entropy =     -996.21108614  energy(sigma->0) =     -996.21108614


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4889: real time      0.4901
    SETDIJ:  cpu time      1.0003: real time      1.0026
    TRIAL :  cpu time      1.8232: real time      1.8278
    CORREC:  cpu time      2.3205: real time      2.3263
    CHARGE:  cpu time      0.1346: real time      0.1349
    --------------------------------------------
      LOOP:  cpu time      5.7684: real time      5.7828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2095351E-03  (-0.3907416E-03)
 number of electron     719.9999662 magnetization       0.0000000
 augmentation part      132.8106631 magnetization       0.0001326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.63367060
  Ewald energy   TEWEN  =     -1456.68189745
  -Hartree energ DENC   =    -56076.82107042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.17999134
  PAW double counting   =     74454.36740598   -79770.01686251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.55767920
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21129568 eV

  energy without entropy =     -996.21129568  energy(sigma->0) =     -996.21129568


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4777: real time      0.4789
    SETDIJ:  cpu time      0.9993: real time      1.0017
    TRIAL :  cpu time      1.7890: real time      1.7935
    CORREC:  cpu time      2.3045: real time      2.3102
    CHARGE:  cpu time      0.1363: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      5.7075: real time      5.7221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3578950E-03  (-0.1916548E-03)
 number of electron     719.9999662 magnetization       0.0000000
 augmentation part      132.7982319 magnetization       0.0000323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.63367060
  Ewald energy   TEWEN  =     -1456.68189745
  -Hartree energ DENC   =    -56076.69306259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.18297906
  PAW double counting   =     74452.78203823   -79769.40523771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.71528968
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21165357 eV

  energy without entropy =     -996.21165357  energy(sigma->0) =     -996.21165357


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4752: real time      0.4763
    SETDIJ:  cpu time      1.0139: real time      1.0163
    TRIAL :  cpu time      1.7918: real time      1.7963
    CORREC:  cpu time      2.3568: real time      2.3626
    CHARGE:  cpu time      0.1552: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time      5.7940: real time      5.8084

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7659387E-04  (-0.2996509E-04)
 number of electron     719.9999662 magnetization       0.0000000
 augmentation part      132.7978176 magnetization      -0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.63367060
  Ewald energy   TEWEN  =     -1456.68189745
  -Hartree energ DENC   =    -56076.74937542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.18555028
  PAW double counting   =     74453.07927491   -79769.11210782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.25199124
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21173017 eV

  energy without entropy =     -996.21173017  energy(sigma->0) =     -996.21173017


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4811: real time      0.4823
    SETDIJ:  cpu time      1.0148: real time      1.0172
    TRIAL :  cpu time      1.8430: real time      1.8476
    CORREC:  cpu time      2.3843: real time      2.3903
    CHARGE:  cpu time      0.1408: real time      0.1412
    --------------------------------------------
      LOOP:  cpu time      5.8650: real time      5.8797

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9889380E-05  (-0.2207003E-04)
 number of electron     719.9999662 magnetization       0.0000000
 augmentation part      132.8011295 magnetization      -0.0000185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.63367060
  Ewald energy   TEWEN  =     -1456.68189745
  -Hartree energ DENC   =    -56076.76987371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.18621821
  PAW double counting   =     74453.12932003   -79769.13789398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.25642974
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21174006 eV

  energy without entropy =     -996.21174006  energy(sigma->0) =     -996.21174006


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4823: real time      0.4834
    SETDIJ:  cpu time      1.0010: real time      1.0034
    TRIAL :  cpu time      1.7551: real time      1.7595
    CORREC:  cpu time      2.3457: real time      2.3515
    CHARGE:  cpu time      0.1353: real time      0.1356
    --------------------------------------------
      LOOP:  cpu time      5.7203: real time      5.7348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2155382E-04  (-0.8210421E-05)
 number of electron     719.9999662 magnetization       0.0000000
 augmentation part      132.8013292 magnetization      -0.0000145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.63367060
  Ewald energy   TEWEN  =     -1456.68189745
  -Hartree energ DENC   =    -56076.79622467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.18702929
  PAW double counting   =     74453.12410717   -79769.28249351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.08109903
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21176161 eV

  energy without entropy =     -996.21176161  energy(sigma->0) =     -996.21176161


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4727: real time      0.4738
    SETDIJ:  cpu time      1.0096: real time      1.0120
    TRIAL :  cpu time      1.8353: real time      1.8399
    CORREC:  cpu time      2.3780: real time      2.3839
    CHARGE:  cpu time      0.1349: real time      0.1352
    --------------------------------------------
      LOOP:  cpu time      5.8316: real time      5.8460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2729677E-05  (-0.5688724E-05)
 number of electron     719.9999662 magnetization       0.0000000
 augmentation part      132.7997547 magnetization      -0.0000070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.63367060
  Ewald energy   TEWEN  =     -1456.68189745
  -Hartree energ DENC   =    -56076.81635433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.18791846
  PAW double counting   =     74453.14639739   -79769.31198553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.05465946
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21176434 eV

  energy without entropy =     -996.21176434  energy(sigma->0) =     -996.21176434


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4723: real time      0.4735
    SETDIJ:  cpu time      1.0091: real time      1.0114
    TRIAL :  cpu time      1.7881: real time      1.7925
    CORREC:  cpu time      2.0409: real time      2.0458
    CHARGE:  cpu time      0.1500: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      5.4618: real time      5.4750

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2127956E-05  ( 0.2629372E-05)
 number of electron     719.9999662 magnetization       0.0000000
 augmentation part      132.7996279 magnetization       0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.63367060
  Ewald energy   TEWEN  =     -1456.68189745
  -Hartree energ DENC   =    -56076.81652144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.18813864
  PAW double counting   =     74453.16666028   -79769.26032659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.12663650
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21176647 eV

  energy without entropy =     -996.21176647  energy(sigma->0) =     -996.21176647


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4890: real time      0.4901
    SETDIJ:  cpu time      1.0052: real time      1.0076
    TRIAL :  cpu time      1.7378: real time      1.7421
    CORREC:  cpu time      2.3500: real time      2.3559
    CHARGE:  cpu time      0.1352: real time      0.1355
    --------------------------------------------
      LOOP:  cpu time      5.7181: real time      5.7324

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1560105E-04  (-0.2950169E-05)
 number of electron     719.9999662 magnetization       0.0000000
 augmentation part      132.7993330 magnetization      -0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.63367060
  Ewald energy   TEWEN  =     -1456.68189745
  -Hartree energ DENC   =    -56076.80910591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.18805943
  PAW double counting   =     74453.15835285   -79769.25010595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.13590161
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21178207 eV

  energy without entropy =     -996.21178207  energy(sigma->0) =     -996.21178207


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4674: real time      0.4685
    SETDIJ:  cpu time      1.0085: real time      1.0109
    TRIAL :  cpu time      1.9668: real time      1.9717
    CORREC:  cpu time      1.9604: real time      1.9651
    CHARGE:  cpu time      0.1347: real time      0.1350
    --------------------------------------------
      LOOP:  cpu time      5.5388: real time      5.5526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3411435E-05  ( 0.1044813E-05)
 number of electron     719.9999662 magnetization       0.0000000
 augmentation part      132.7995686 magnetization       0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.63367060
  Ewald energy   TEWEN  =     -1456.68189745
  -Hartree energ DENC   =    -56076.79862142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.18771144
  PAW double counting   =     74453.15742596   -79769.23698941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.15823118
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21178548 eV

  energy without entropy =     -996.21178548  energy(sigma->0) =     -996.21178548


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4756: real time      0.4767
    SETDIJ:  cpu time      1.0067: real time      1.0091
    TRIAL :  cpu time      1.7719: real time      1.7763
    CORREC:  cpu time      2.3168: real time      2.3225
    CHARGE:  cpu time      0.1438: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      5.7157: real time      5.7300

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6477596E-05  (-0.4286104E-06)
 number of electron     719.9999662 magnetization       0.0000000
 augmentation part      132.7994493 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.63367060
  Ewald energy   TEWEN  =     -1456.68189745
  -Hartree energ DENC   =    -56076.79606389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.18770603
  PAW double counting   =     74453.14758413   -79769.24071015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.14722721
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21179196 eV

  energy without entropy =     -996.21179196  energy(sigma->0) =     -996.21179196


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4715: real time      0.4726
    SETDIJ:  cpu time      1.0072: real time      1.0096
    TRIAL :  cpu time      1.7565: real time      1.7610
    CORREC:  cpu time      2.3545: real time      2.3604
    CHARGE:  cpu time      0.1479: real time      0.1482
    --------------------------------------------
      LOOP:  cpu time      5.7389: real time      5.7534

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5391485E-06  (-0.7732534E-06)
 number of electron     719.9999662 magnetization       0.0000000
 augmentation part      132.7993359 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.63367060
  Ewald energy   TEWEN  =     -1456.68189745
  -Hartree energ DENC   =    -56076.79514016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.18768338
  PAW double counting   =     74453.14852942   -79769.23626390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.15351929
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21179142 eV

  energy without entropy =     -996.21179142  energy(sigma->0) =     -996.21179142


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4710: real time      0.4722
    SETDIJ:  cpu time      1.0024: real time      1.0047
    TRIAL :  cpu time      1.7370: real time      1.7414
    CORREC:  cpu time      1.8978: real time      1.9023
    CHARGE:  cpu time      0.1339: real time      0.1343
    --------------------------------------------
      LOOP:  cpu time      5.2453: real time      5.2580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2806191E-06  ( 0.4499512E-05)
 number of electron     719.9999662 magnetization       0.0000000
 augmentation part      132.7993203 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.63367060
  Ewald energy   TEWEN  =     -1456.68189745
  -Hartree energ DENC   =    -56076.79347937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.18764971
  PAW double counting   =     74453.14829307   -79769.23129205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.15988219
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21179170 eV

  energy without entropy =     -996.21179170  energy(sigma->0) =     -996.21179170


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4832: real time      0.4843
    SETDIJ:  cpu time      1.0015: real time      1.0038
    TRIAL :  cpu time      1.7659: real time      1.7704
    CORREC:  cpu time      2.3169: real time      2.3226
    CHARGE:  cpu time      0.1358: real time      0.1361
    --------------------------------------------
      LOOP:  cpu time      5.7043: real time      5.7185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2295812E-05  (-0.4419522E-06)
 number of electron     719.9999662 magnetization       0.0000000
 augmentation part      132.7992847 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.63367060
  Ewald energy   TEWEN  =     -1456.68189745
  -Hartree energ DENC   =    -56076.79130284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.18761107
  PAW double counting   =     74453.14515806   -79769.22841660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.16176282
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21179399 eV

  energy without entropy =     -996.21179399  energy(sigma->0) =     -996.21179399


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4977: real time      0.4989
    SETDIJ:  cpu time      1.0078: real time      1.0101
    TRIAL :  cpu time      1.7880: real time      1.7926
    CORREC:  cpu time      2.3597: real time      2.3655
    CHARGE:  cpu time      0.1432: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      5.7976: real time      5.8119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7565541E-07  (-0.9178318E-06)
 number of electron     719.9999662 magnetization       0.0000000
 augmentation part      132.7992361 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.63367060
  Ewald energy   TEWEN  =     -1456.68189745
  -Hartree energ DENC   =    -56076.79049781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.18760423
  PAW double counting   =     74453.14467388   -79769.22677741
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.16371609
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21179407 eV

  energy without entropy =     -996.21179407  energy(sigma->0) =     -996.21179407


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  19)  ---------------------------------------


    POTLOK:  cpu time      0.5528: real time      0.5542
    SETDIJ:  cpu time      1.0094: real time      1.0118
    TRIAL :  cpu time      1.8465: real time      1.8511
    CORREC:  cpu time      2.3316: real time      2.3374
    CHARGE:  cpu time      0.1361: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      5.8777: real time      5.8923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1083943E-05  (-0.3634163E-06)
 number of electron     719.9999662 magnetization       0.0000000
 augmentation part      132.7992130 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.63367060
  Ewald energy   TEWEN  =     -1456.68189745
  -Hartree energ DENC   =    -56076.78861262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.18758116
  PAW double counting   =     74453.14411500   -79769.22502571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.16677211
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21179515 eV

  energy without entropy =     -996.21179515  energy(sigma->0) =     -996.21179515


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4802: real time      0.4813
    SETDIJ:  cpu time      0.9974: real time      0.9997
    TRIAL :  cpu time      1.7719: real time      1.7764
    CORREC:  cpu time      2.3182: real time      2.3239
    CHARGE:  cpu time      0.1442: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time      5.7127: real time      5.7272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1702283E-06  (-0.5791032E-06)
 number of electron     719.9999662 magnetization       0.0000000
 augmentation part      132.7991734 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.63367060
  Ewald energy   TEWEN  =     -1456.68189745
  -Hartree energ DENC   =    -56076.78779145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.18757037
  PAW double counting   =     74453.14388659   -79769.22423926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.16814070
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21179532 eV

  energy without entropy =     -996.21179532  energy(sigma->0) =     -996.21179532


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4958: real time      0.4970
    SETDIJ:  cpu time      0.9994: real time      1.0018
    TRIAL :  cpu time      1.9007: real time      1.9055
    CORREC:  cpu time      2.3169: real time      2.3227
    CHARGE:  cpu time      0.1403: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      5.8544: real time      5.8690

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7639755E-06  (-0.3239026E-06)
 number of electron     719.9999662 magnetization       0.0000000
 augmentation part      132.7991468 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.63367060
  Ewald energy   TEWEN  =     -1456.68189745
  -Hartree energ DENC   =    -56076.78637364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.18754919
  PAW double counting   =     74453.14388614   -79769.22328025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.17049666
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21179609 eV

  energy without entropy =     -996.21179609  energy(sigma->0) =     -996.21179609


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  22)  ---------------------------------------


    POTLOK:  cpu time      0.5294: real time      0.5307
    SETDIJ:  cpu time      0.9907: real time      0.9930
    TRIAL :  cpu time      1.8156: real time      1.8202
    CORREC:  cpu time      2.3577: real time      2.3635
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      5.8314: real time      5.8459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3017922E-06  (-0.3211210E-06)
 number of electron     719.9999662 magnetization       0.0000000
 augmentation part      132.7991178 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.63367060
  Ewald energy   TEWEN  =     -1456.68189745
  -Hartree energ DENC   =    -56076.78552453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.18753589
  PAW double counting   =     74453.14347627   -79769.22221576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.17198739
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21179639 eV

  energy without entropy =     -996.21179639  energy(sigma->0) =     -996.21179639


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4696: real time      0.4707
    SETDIJ:  cpu time      0.9989: real time      1.0013
    TRIAL :  cpu time      1.7750: real time      1.7795
    CORREC:  cpu time      2.3762: real time      2.3821
    CHARGE:  cpu time      0.1472: real time      0.1475
    --------------------------------------------
      LOOP:  cpu time      5.7684: real time      5.7826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3664172E-06  (-0.1406009E-06)
 number of electron     719.9999662 magnetization       0.0000000
 augmentation part      132.7991033 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.63367060
  Ewald energy   TEWEN  =     -1456.68189745
  -Hartree energ DENC   =    -56076.78462906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.18752070
  PAW double counting   =     74453.14287252   -79769.22090942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.17357063
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21179676 eV

  energy without entropy =     -996.21179676  energy(sigma->0) =     -996.21179676


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  24)  ---------------------------------------


    POTLOK:  cpu time      0.5495: real time      0.5508
    SETDIJ:  cpu time      1.0805: real time      1.0831
    TRIAL :  cpu time      1.7937: real time      1.7982
    CORREC:  cpu time      2.3509: real time      2.3568
    CHARGE:  cpu time      0.1356: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time      5.9112: real time      5.9261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5206675E-07  (-0.1876814E-06)
 number of electron     719.9999662 magnetization       0.0000000
 augmentation part      132.7990831 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.63367060
  Ewald energy   TEWEN  =     -1456.68189745
  -Hartree energ DENC   =    -56076.78423474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.18751420
  PAW double counting   =     74453.14255543   -79769.22022863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.17432219
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21179681 eV

  energy without entropy =     -996.21179681  energy(sigma->0) =     -996.21179681


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4882: real time      0.4893
    SETDIJ:  cpu time      1.0042: real time      1.0066
    TRIAL :  cpu time      1.7814: real time      1.7859
    CORREC:  cpu time      2.3186: real time      2.3244
    CHARGE:  cpu time      0.1352: real time      0.1355
    --------------------------------------------
      LOOP:  cpu time      5.7289: real time      5.7430

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1842272E-06  (-0.9897046E-07)
 number of electron     719.9999662 magnetization       0.0000000
 augmentation part      132.7990714 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.63367060
  Ewald energy   TEWEN  =     -1456.68189745
  -Hartree energ DENC   =    -56076.78366826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.18750375
  PAW double counting   =     74453.14228319   -79769.21946407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.17537074
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21179699 eV

  energy without entropy =     -996.21179699  energy(sigma->0) =     -996.21179699


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4805: real time      0.4816
    SETDIJ:  cpu time      0.9970: real time      0.9994
    TRIAL :  cpu time      1.9287: real time      1.9335
    CORREC:  cpu time      2.2973: real time      2.3030
    CHARGE:  cpu time      0.1390: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      5.8436: real time      5.8581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3789319E-07  (-0.1122873E-06)
 number of electron     719.9999662 magnetization       0.0000000
 augmentation part      132.7990579 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.63367060
  Ewald energy   TEWEN  =     -1456.68189745
  -Hartree energ DENC   =    -56076.78337009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.18749824
  PAW double counting   =     74453.14215261   -79769.21903435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.17596257
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21179703 eV

  energy without entropy =     -996.21179703  energy(sigma->0) =     -996.21179703


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4867: real time      0.4879
    SETDIJ:  cpu time      1.0029: real time      1.0053
    TRIAL :  cpu time      1.7865: real time      1.7910
    CORREC:  cpu time      2.3050: real time      2.3115
    EDDIAG:  cpu time      0.4619: real time      0.4630
    CHARGE:  cpu time      0.1340: real time      0.1343
    --------------------------------------------
      LOOP:  cpu time      6.1784: real time      6.1944

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8540519E-07  (-0.8546914E-07)
 number of electron     719.9999662 magnetization       0.0000000
 augmentation part      132.7990468 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.63367060
  Ewald energy   TEWEN  =     -1456.68189745
  -Hartree energ DENC   =    -56076.78302549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.18749176
  PAW double counting   =     74453.14211995   -79769.21866869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.17663377
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21179712 eV

  energy without entropy =     -996.21179712  energy(sigma->0) =     -996.21179712


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.2088


 average (electrostatic) potential at core
  the test charge radii are     0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1-105.8487       2-105.8528       3-105.8527       4-105.8459       5-105.8483
       6-105.8460       7-105.8538       8-105.8528       9-105.8496      10-105.8469
      11-105.8528      12-105.8513      13-105.8458      14-105.8521      15-105.8512
      16-105.8522      17-105.8507      18-105.8516      19 -85.0045      20 -85.0003
      21 -85.0111      22 -85.0085      23 -84.9999      24 -85.0017      25 -85.0020
      26 -85.0050      27 -85.0046      28 -85.0084      29 -85.0047      30 -85.0040
      31 -84.9963      32 -85.0088      33 -85.0028      34 -85.0050      35 -85.0047
      36 -85.0052      37-125.2987      38-125.2998      39-125.3040      40-125.3014
      41-125.3005      42-125.3010      43-125.2991      44-125.2959      45-125.2963
      46-125.3009      47-125.3000      48-125.3006      49-125.3004      50-125.2945
      51-125.3030      52-125.3016      53-125.3020      54-125.3030      55-125.2397
      56-125.2368      57-125.2450      58-125.2449      59-125.2370      60-125.2398
      61-125.2427      62-125.2379      63-125.2406      64-125.2382      65-125.2430
      66-125.2388      67-125.2428      68-125.2362      69-125.2369      70-125.2397
      71-125.2401      72-125.2405      73-125.2528      74-125.2512      75-125.2608
      76-125.2555      77-125.2497      78-125.2599      79-125.2556      80-125.2481
      81-125.2540      82-125.2557      83-125.2522      84-125.2566      85-125.2479
      86-125.2543      87-125.2539      88-125.2527      89-125.2502      90-125.2556
      91-125.2919      92-125.2839      93-125.2941      94-125.2925      95-125.2896
      96-125.2879      97-125.2891      98-125.2910      99-125.2909     100-125.2897
     101-125.2900     102-125.2900     103-125.2886     104-125.2878     105-125.2923
     106-125.2878     107-125.2909     108-125.2909
 
 
 
 E-fermi :  -2.7295     XC(G=0):  -6.1690     alpha+bet : -5.8212

 Fermi energy:        -2.7295263386

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -106.6785      1.00000
      2    -106.6776      1.00000
      3    -106.6775      1.00000
      4    -106.6774      1.00000
      5    -106.6774      1.00000
      6    -106.6771      1.00000
      7    -106.6766      1.00000
      8    -106.6765      1.00000
      9    -106.6761      1.00000
     10    -106.6760      1.00000
     11    -106.6755      1.00000
     12    -106.6742      1.00000
     13    -106.6734      1.00000
     14    -106.6732      1.00000
     15    -106.6716      1.00000
     16    -106.6709      1.00000
     17    -106.6706      1.00000
     18    -106.6704      1.00000
     19     -66.4204      1.00000
     20     -66.4196      1.00000
     21     -66.4195      1.00000
     22     -66.4194      1.00000
     23     -66.4193      1.00000
     24     -66.4190      1.00000
     25     -66.4187      1.00000
     26     -66.4184      1.00000
     27     -66.4182      1.00000
     28     -66.4178      1.00000
     29     -66.4174      1.00000
     30     -66.4162      1.00000
     31     -66.4153      1.00000
     32     -66.4151      1.00000
     33     -66.4134      1.00000
     34     -66.4127      1.00000
     35     -66.4126      1.00000
     36     -66.4124      1.00000
     37     -66.4077      1.00000
     38     -66.4067      1.00000
     39     -66.4067      1.00000
     40     -66.4066      1.00000
     41     -66.4066      1.00000
     42     -66.4061      1.00000
     43     -66.4058      1.00000
     44     -66.4056      1.00000
     45     -66.4052      1.00000
     46     -66.4052      1.00000
     47     -66.4048      1.00000
     48     -66.4034      1.00000
     49     -66.4024      1.00000
     50     -66.4023      1.00000
     51     -66.4007      1.00000
     52     -66.4000      1.00000
     53     -66.3998      1.00000
     54     -66.3995      1.00000
     55     -66.3944      1.00000
     56     -66.3935      1.00000
     57     -66.3934      1.00000
     58     -66.3934      1.00000
     59     -66.3933      1.00000
     60     -66.3930      1.00000
     61     -66.3926      1.00000
     62     -66.3924      1.00000
     63     -66.3919      1.00000
     64     -66.3919      1.00000
     65     -66.3914      1.00000
     66     -66.3902      1.00000
     67     -66.3893      1.00000
     68     -66.3891      1.00000
     69     -66.3876      1.00000
     70     -66.3868      1.00000
     71     -66.3865      1.00000
     72     -66.3864      1.00000
     73     -24.4363      1.00000
     74     -24.3433      1.00000
     75     -24.3427      1.00000
     76     -24.3118      1.00000
     77     -24.3107      1.00000
     78     -24.3101      1.00000
     79     -24.3097      1.00000
     80     -24.2469      1.00000
     81     -24.2463      1.00000
     82     -24.2201      1.00000
     83     -24.2195      1.00000
     84     -24.2047      1.00000
     85     -24.2043      1.00000
     86     -24.1947      1.00000
     87     -24.1938      1.00000
     88     -24.1931      1.00000
     89     -24.1929      1.00000
     90     -24.1731      1.00000
     91     -22.1219      1.00000
     92     -22.1215      1.00000
     93     -22.1211      1.00000
     94     -22.1206      1.00000
     95     -22.1202      1.00000
     96     -22.1186      1.00000
     97     -22.1127      1.00000
     98     -22.1012      1.00000
     99     -22.0998      1.00000
    100     -22.0624      1.00000
    101     -22.0617      1.00000
    102     -21.9744      1.00000
    103     -21.9735      1.00000
    104     -21.9726      1.00000
    105     -21.9721      1.00000
    106     -21.8965      1.00000
    107     -21.8955      1.00000
    108     -21.7701      1.00000
    109     -21.7679      1.00000
    110     -21.7669      1.00000
    111     -21.7529      1.00000
    112     -21.7516      1.00000
    113     -21.7512      1.00000
    114     -21.7507      1.00000
    115     -21.7500      1.00000
    116     -21.7496      1.00000
    117     -21.7480      1.00000
    118     -21.7447      1.00000
    119     -21.7396      1.00000
    120     -21.7388      1.00000
    121     -21.7380      1.00000
    122     -21.7374      1.00000
    123     -21.7350      1.00000
    124     -21.7345      1.00000
    125     -21.7338      1.00000
    126     -21.7332      1.00000
    127     -21.7328      1.00000
    128     -21.7317      1.00000
    129     -21.7303      1.00000
    130     -21.7297      1.00000
    131     -21.7287      1.00000
    132     -21.7239      1.00000
    133     -21.7237      1.00000
    134     -21.7227      1.00000
    135     -21.7217      1.00000
    136     -21.7204      1.00000
    137     -21.7194      1.00000
    138     -21.7190      1.00000
    139     -21.7179      1.00000
    140     -21.7175      1.00000
    141     -21.7165      1.00000
    142     -21.7157      1.00000
    143     -21.7150      1.00000
    144     -21.7137      1.00000
    145     -12.6339      1.00000
    146     -12.1609      1.00000
    147     -12.1587      1.00000
    148     -11.9309      1.00000
    149     -11.9293      1.00000
    150     -11.9290      1.00000
    151     -11.9282      1.00000
    152     -11.6564      1.00000
    153     -11.6554      1.00000
    154     -11.4009      1.00000
    155     -11.3991      1.00000
    156     -11.3805      1.00000
    157     -11.3796      1.00000
    158     -11.3795      1.00000
    159     -11.3783      1.00000
    160     -11.3430      1.00000
    161     -11.3402      1.00000
    162     -11.3385      1.00000
    163     -10.2329      1.00000
    164     -10.0321      1.00000
    165     -10.0314      1.00000
    166     -10.0313      1.00000
    167     -10.0306      1.00000
    168      -9.9955      1.00000
    169      -9.9944      1.00000
    170      -9.7864      1.00000
    171      -9.7855      1.00000
    172      -9.6072      1.00000
    173      -9.6067      1.00000
    174      -9.1729      1.00000
    175      -9.1722      1.00000
    176      -9.1713      1.00000
    177      -9.1705      1.00000
    178      -9.0871      1.00000
    179      -9.0854      1.00000
    180      -8.9598      1.00000
    181      -8.9594      1.00000
    182      -8.9587      1.00000
    183      -8.9579      1.00000
    184      -8.9276      1.00000
    185      -8.8729      1.00000
    186      -8.8719      1.00000
    187      -8.8231      1.00000
    188      -8.8224      1.00000
    189      -8.7808      1.00000
    190      -8.7804      1.00000
    191      -8.7802      1.00000
    192      -8.7790      1.00000
    193      -8.7787      1.00000
    194      -8.7775      1.00000
    195      -8.6404      1.00000
    196      -8.5924      1.00000
    197      -8.5913      1.00000
    198      -8.5838      1.00000
    199      -8.5823      1.00000
    200      -8.5821      1.00000
    201      -8.5813      1.00000
    202      -8.5383      1.00000
    203      -8.5248      1.00000
    204      -8.5241      1.00000
    205      -8.4885      1.00000
    206      -8.4872      1.00000
    207      -8.4846      1.00000
    208      -8.4845      1.00000
    209      -8.4277      1.00000
    210      -8.2701      1.00000
    211      -8.2684      1.00000
    212      -8.2683      1.00000
    213      -8.2673      1.00000
    214      -8.1244      1.00000
    215      -8.1237      1.00000
    216      -8.0551      1.00000
    217      -6.4649      1.00000
    218      -6.4640      1.00000
    219      -6.4541      1.00000
    220      -6.4204      1.00000
    221      -6.4195      1.00000
    222      -6.3930      1.00000
    223      -6.3921      1.00000
    224      -6.3918      1.00000
    225      -6.3913      1.00000
    226      -6.3535      1.00000
    227      -6.3526      1.00000
    228      -6.3277      1.00000
    229      -6.3268      1.00000
    230      -6.2757      1.00000
    231      -6.2468      1.00000
    232      -6.2465      1.00000
    233      -6.2452      1.00000
    234      -6.2449      1.00000
    235      -6.1871      1.00000
    236      -6.1235      1.00000
    237      -6.1225      1.00000
    238      -6.1223      1.00000
    239      -6.1219      1.00000
    240      -6.0202      1.00000
    241      -6.0193      1.00000
    242      -6.0154      1.00000
    243      -6.0150      1.00000
    244      -5.6528      1.00000
    245      -5.6516      1.00000
    246      -5.6259      1.00000
    247      -5.5959      1.00000
    248      -5.5942      1.00000
    249      -5.5396      1.00000
    250      -5.4742      1.00000
    251      -5.4739      1.00000
    252      -5.4644      1.00000
    253      -5.4634      1.00000
    254      -5.4281      1.00000
    255      -5.4275      1.00000
    256      -5.4273      1.00000
    257      -5.4270      1.00000
    258      -5.3776      1.00000
    259      -5.3769      1.00000
    260      -5.2304      1.00000
    261      -5.2299      1.00000
    262      -5.2207      1.00000
    263      -5.1902      1.00000
    264      -5.1897      1.00000
    265      -5.1895      1.00000
    266      -5.1888      1.00000
    267      -5.1568      1.00000
    268      -5.1562      1.00000
    269      -5.1216      1.00000
    270      -5.1207      1.00000
    271      -5.1203      1.00000
    272      -5.1199      1.00000
    273      -5.0957      1.00000
    274      -5.0862      1.00000
    275      -5.0862      1.00000
    276      -5.0856      1.00000
    277      -5.0853      1.00000
    278      -5.0796      1.00000
    279      -5.0789      1.00000
    280      -5.0745      1.00000
    281      -5.0737      1.00000
    282      -5.0527      1.00000
    283      -5.0521      1.00000
    284      -5.0499      1.00000
    285      -5.0486      1.00000
    286      -5.0483      1.00000
    287      -5.0481      1.00000
    288      -5.0043      1.00000
    289      -5.0035      1.00000
    290      -4.9981      1.00000
    291      -4.9976      1.00000
    292      -4.9975      1.00000
    293      -4.9968      1.00000
    294      -4.9903      1.00000
    295      -4.9487      1.00000
    296      -4.9480      1.00000
    297      -4.9314      1.00000
    298      -4.9273      1.00000
    299      -4.9263      1.00000
    300      -4.8701      1.00000
    301      -4.8697      1.00000
    302      -4.8349      1.00000
    303      -4.8342      1.00000
    304      -4.8336      1.00000
    305      -4.8332      1.00000
    306      -4.7453      1.00000
    307      -4.0247      1.00000
    308      -4.0239      1.00000
    309      -4.0232      1.00000
    310      -4.0231      1.00000
    311      -4.0087      1.00000
    312      -4.0085      1.00000
    313      -3.9884      1.00000
    314      -3.9799      1.00000
    315      -3.9787      1.00000
    316      -3.9543      1.00000
    317      -3.9541      1.00000
    318      -3.9235      1.00000
    319      -3.9220      1.00000
    320      -3.9216      1.00000
    321      -3.9214      1.00000
    322      -3.9198      1.00000
    323      -3.9190      1.00000
    324      -3.8973      1.00000
    325      -3.8635      1.00000
    326      -3.8629      1.00000
    327      -3.8616      1.00000
    328      -3.8379      1.00000
    329      -3.8376      1.00000
    330      -3.8238      1.00000
    331      -3.8232      1.00000
    332      -3.8227      1.00000
    333      -3.8223      1.00000
    334      -3.6560      1.00000
    335      -3.4812      1.00000
    336      -3.4805      1.00000
    337      -3.4803      1.00000
    338      -3.4793      1.00000
    339      -3.4653      1.00000
    340      -3.4644      1.00000
    341      -3.3625      1.00000
    342      -3.3620      1.00000
    343      -3.3611      1.00000
    344      -3.3609      1.00000
    345      -3.2940      1.00000
    346      -3.2928      1.00000
    347      -3.2797      1.00000
    348      -3.2789      1.00000
    349      -3.2785      1.00000
    350      -3.2772      1.00000
    351      -3.2661      1.00000
    352      -3.2659      1.00000
    353      -3.1630      1.00000
    354      -3.1626      1.00000
    355      -3.1616      1.00000
    356      -3.1573      1.00000
    357      -3.1568      1.00000
    358      -3.1440      1.00000
    359      -3.1406      1.00000
    360      -3.1403      1.00000
    361       3.3000      0.00000
    362       4.0568      0.00000
    363       4.0583      0.00000
    364       4.7013      0.00000
    365       4.7024      0.00000
    366       4.7026      0.00000
    367       4.7037      0.00000
    368       4.9254      0.00000
    369       4.9255      0.00000
    370       5.1483      0.00000
    371       5.4802      0.00000
    372       5.4814      0.00000
    373       5.4931      0.00000
    374       5.4952      0.00000
    375       5.5402      0.00000
    376       5.5420      0.00000
    377       5.5912      0.00000
    378       5.5917      0.00000
    379       5.5931      0.00000
    380       5.5934      0.00000
    381       5.6321      0.00000
    382       6.3336      0.00000
    383       6.3340      0.00000
    384       6.3637      0.00000
    385       6.3661      0.00000
    386       6.4071      0.00000
    387       6.4222      0.00000
    388       6.6929      0.00000
    389       6.6940      0.00000
    390       6.7101      0.00000
    391       6.7129      0.00000
    392       6.7617      0.00000
    393       6.7622      0.00000
    394       6.7628      0.00000
    395       6.7637      0.00000
    396       6.8404      0.00000
    397       6.8410      0.00000
    398       6.8856      0.00000
    399       6.8861      0.00000
    400       6.8906      0.00000
    401       6.8916      0.00000
    402       6.8936      0.00000
    403       6.8940      0.00000
    404       6.9149      0.00000
    405       6.9846      0.00000
    406       6.9852      0.00000
    407       6.9861      0.00000
    408       6.9868      0.00000
    409       7.0240      0.00000
    410       7.0328      0.00000
    411       7.1841      0.00000
    412       7.2035      0.00000
    413       7.2059      0.00000
    414       7.2248      0.00000
    415       7.2262      0.00000
    416       7.3894      0.00000
    417       7.3899      0.00000
    418       7.3947      0.00000
    419       7.3960      0.00000
    420       7.4231      0.00000
    421       7.4242      0.00000
    422       7.4311      0.00000
    423       7.4998      0.00000
    424       7.5007      0.00000
    425       7.5012      0.00000
    426       7.5024      0.00000
    427       7.5046      0.00000
    428       7.5051      0.00000
    429       7.6013      0.00000
    430       7.6059      0.00000
    431       7.6569      0.00000
    432       7.7253      0.00000
    433       7.7265      0.00000
    434       7.7269      0.00000
    435       7.7275      0.00000
    436       7.8271      0.00000
    437       7.8315      0.00000
    438       7.8438      0.00000
    439       7.8449      0.00000
    440       7.8952      0.00000
    441       7.8960      0.00000
    442       7.8968      0.00000
    443       7.8980      0.00000
    444       8.0187      0.00000
    445       8.0204      0.00000
    446       8.0742      0.00000
    447       8.1433      0.00000
    448       8.1441      0.00000
    449       8.1446      0.00000
    450       8.1459      0.00000
    451       8.1784      0.00000
    452       8.2778      0.00000
    453       8.2792      0.00000
    454       8.2797      0.00000
    455       8.2802      0.00000
    456       8.3418      0.00000
    457       8.3421      0.00000
    458       8.3522      0.00000
    459       8.3543      0.00000
    460       8.4046      0.00000
    461       8.4932      0.00000
    462       8.4942      0.00000
    463       8.6501      0.00000
    464       8.6511      0.00000
    465       8.6518      0.00000
    466       8.6523      0.00000
    467       8.6536      0.00000
    468       8.6549      0.00000
    469       8.7641      0.00000
    470       8.7644      0.00000
    471       8.7653      0.00000
    472       8.7659      0.00000
    473       8.7715      0.00000
    474       8.7721      0.00000
    475       8.9001      0.00000
    476       8.9008      0.00000
    477       8.9258      0.00000
    478       8.9271      0.00000
    479       8.9329      0.00000
    480       8.9341      0.00000
    481       8.9956      0.00000
    482       9.0182      0.00000
    483       9.0385      0.00000
    484       9.0409      0.00000
    485       9.0414      0.00000
    486       9.0447      0.00000
    487       9.0822      0.00000
    488       9.1185      0.00000
    489       9.1519      0.00000
    490       9.2174      0.00000
 Fermi energy:        -2.7295263386

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -106.6785      1.00000
      2    -106.6776      1.00000
      3    -106.6775      1.00000
      4    -106.6774      1.00000
      5    -106.6774      1.00000
      6    -106.6771      1.00000
      7    -106.6766      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-68.708  69.202  19.255  -0.009   0.006  -0.006   0.009  -0.006
 69.202 -69.735 -18.934   0.009  -0.006   0.006  -0.009   0.006
 19.255 -18.934   6.186   0.002  -0.001   0.001  -0.002   0.001
 -0.009   0.009   0.002 -66.411   0.002  -0.005  67.088  -0.002
  0.006  -0.006  -0.001   0.002 -66.414  -0.006  -0.002  67.091
 -0.006   0.006   0.001  -0.005  -0.006 -66.419   0.005   0.006
  0.009  -0.009  -0.002  67.088  -0.002   0.005 -68.050   0.002
 -0.006   0.006   0.001  -0.002  67.091   0.006   0.002 -68.053
  0.006  -0.006  -0.001   0.005   0.006  67.096  -0.004  -0.006
  0.002  -0.002   0.000   4.199  -0.000   0.000  -4.226   0.000
 -0.001   0.001  -0.000  -0.000   4.199   0.001   0.000  -4.227
  0.001  -0.001   0.000   0.000   0.001   4.200  -0.000  -0.001
 -0.001   0.002   0.004  -0.003   0.000  -0.002   0.007  -0.001
  0.000  -0.000  -0.001   0.000  -0.001   0.000   0.001   0.002
  0.000  -0.000  -0.001   0.001   0.003   0.002  -0.000  -0.006
 -0.001   0.002   0.005   0.000   0.001  -0.001  -0.001  -0.003
 -0.001   0.001   0.003   0.000  -0.000   0.000   0.001   0.001
  0.003  -0.004  -0.003   0.020  -0.002   0.011  -0.022   0.002
 -0.001   0.002   0.001   0.004   0.005  -0.002  -0.005  -0.005
 -0.001   0.001   0.000  -0.002  -0.019  -0.012   0.002   0.021
  0.004  -0.005  -0.004  -0.002  -0.008   0.008   0.002   0.010
  0.003  -0.003  -0.003   0.003   0.002  -0.007  -0.004  -0.002
 pseudopotential strength for first ion, spin component:           2
-68.708  69.202  19.255  -0.009   0.006  -0.006   0.009  -0.006
 69.202 -69.735 -18.934   0.009  -0.006   0.006  -0.009   0.006
 19.255 -18.934   6.186   0.002  -0.001   0.001  -0.002   0.001
 -0.009   0.009   0.002 -66.411   0.002  -0.005  67.088  -0.002
  0.006  -0.006  -0.001   0.002 -66.414  -0.006  -0.002  67.091
 -0.006   0.006   0.001  -0.005  -0.006 -66.419   0.005   0.006
  0.009  -0.009  -0.002  67.088  -0.002   0.005 -68.050   0.002
 -0.006   0.006   0.001  -0.002  67.091   0.006   0.002 -68.053
  0.006  -0.006  -0.001   0.005   0.006  67.096  -0.004  -0.006
  0.002  -0.002   0.000   4.199  -0.000   0.000  -4.226   0.000
 -0.001   0.001  -0.000  -0.000   4.199   0.001   0.000  -4.227
  0.001  -0.001   0.000   0.000   0.001   4.200  -0.000  -0.001
 -0.001   0.002   0.004  -0.003   0.000  -0.002   0.007  -0.001
  0.000  -0.000  -0.001   0.000  -0.001   0.000   0.001   0.002
  0.000  -0.000  -0.001   0.001   0.003   0.002  -0.000  -0.006
 -0.001   0.002   0.005   0.000   0.001  -0.001  -0.001  -0.003
 -0.001   0.001   0.003   0.000  -0.000   0.000   0.001   0.001
  0.003  -0.004  -0.003   0.020  -0.002   0.011  -0.022   0.002
 -0.001   0.002   0.001   0.004   0.005  -0.002  -0.005  -0.005
 -0.001   0.001   0.000  -0.002  -0.019  -0.012   0.002   0.021
  0.004  -0.005  -0.004  -0.002  -0.008   0.008   0.002   0.010
  0.003  -0.003  -0.003   0.003   0.002  -0.007  -0.004  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.652   1.495   0.964   0.028  -0.007   0.020   0.031  -0.016   0.024   0.013  -0.006   0.010  -0.008  -0.004   0.002  -0.004
  1.495   2.358   0.866   0.030  -0.014   0.023   0.033  -0.023   0.027   0.012  -0.004   0.009  -0.008  -0.004   0.002  -0.004
  0.964   0.866   0.527  -0.005   0.003  -0.004  -0.005   0.004  -0.004  -0.012   0.011  -0.010  -0.008   0.003   0.000  -0.009
  0.028   0.030  -0.005   3.287  -0.009  -0.025   1.249  -0.011  -0.021   0.663   0.001  -0.013  -0.157  -0.073  -0.006   0.020
 -0.007  -0.014   0.003  -0.009   3.300  -0.020  -0.011   1.264  -0.015   0.001   0.662  -0.014   0.021  -0.005   0.153   0.109
  0.020   0.023  -0.004  -0.025  -0.020   3.277  -0.021  -0.015   1.249  -0.014  -0.014   0.652  -0.068   0.021   0.093  -0.107
  0.031   0.033  -0.005   1.249  -0.011  -0.021   1.211  -0.013  -0.016   0.706   0.001  -0.015  -0.159  -0.074  -0.006   0.020
 -0.016  -0.023   0.004  -0.011   1.264  -0.015  -0.013   1.227  -0.011   0.001   0.704  -0.016   0.021  -0.005   0.155   0.110
  0.024   0.027  -0.004  -0.021  -0.015   1.249  -0.016  -0.011   1.220  -0.015  -0.015   0.692  -0.069   0.021   0.094  -0.109
  0.013   0.012  -0.012   0.663   0.001  -0.014   0.706   0.001  -0.015   0.487   0.010  -0.017  -0.090  -0.037  -0.004   0.012
 -0.006  -0.004   0.011   0.001   0.662  -0.014   0.001   0.704  -0.015   0.010   0.474  -0.021   0.014  -0.006   0.087   0.059
  0.010   0.009  -0.010  -0.013  -0.014   0.652  -0.015  -0.016   0.692  -0.017  -0.021   0.456  -0.039   0.014   0.053  -0.060
 -0.008  -0.008  -0.008  -0.157   0.021  -0.068  -0.159   0.021  -0.069  -0.090   0.014  -0.039   0.054   0.010  -0.003   0.007
 -0.004  -0.004   0.003  -0.073  -0.005   0.021  -0.074  -0.005   0.021  -0.037  -0.006   0.014   0.010   0.028   0.001  -0.005
  0.002   0.002   0.000  -0.006   0.153   0.093  -0.006   0.155   0.094  -0.004   0.087   0.053  -0.003   0.001   0.058   0.006
 -0.004  -0.004  -0.009   0.020   0.109  -0.107   0.020   0.110  -0.109   0.012   0.059  -0.060   0.007  -0.005   0.006   0.045
  0.001   0.001  -0.005  -0.075  -0.016   0.105  -0.076  -0.016   0.107  -0.040  -0.009   0.059   0.003   0.007   0.008  -0.015
 -0.000  -0.000  -0.000  -0.009   0.001  -0.004  -0.008   0.001  -0.004  -0.004   0.001  -0.002   0.002   0.001  -0.000   0.000
 -0.000  -0.000  -0.000  -0.004  -0.000   0.001  -0.004  -0.000   0.001  -0.002  -0.000   0.001   0.001   0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.009   0.005  -0.000   0.008   0.005  -0.000   0.004   0.002  -0.000   0.000   0.002   0.000
 -0.000  -0.000  -0.000   0.001   0.006  -0.006   0.001   0.006  -0.006   0.001   0.003  -0.003   0.000  -0.000   0.000   0.002
  0.000   0.000  -0.000  -0.004  -0.001   0.006  -0.004  -0.001   0.006  -0.002  -0.000   0.003   0.000   0.000   0.000  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0043: real time      0.0043
    FORNL :  cpu time      0.2253: real time      0.2259
    STRESS:  cpu time      2.6212: real time      2.6274
    FORCOR:  cpu time      0.4324: real time      0.4334
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   672.63367   672.63367   672.63367
  Ewald    -375.37320  -377.14041  -704.45694     0.70522     0.55756     3.27748
  Hartree 18827.70487 18826.49234 18422.58555     0.86371     0.18320     2.03505
  E(xc)   -4094.53325 -4094.52155 -4094.26715     0.01233     0.00088    -0.00322
  Local  -34329.63420-34326.78669-33597.82868    -1.70932    -0.70892    -5.22241
  n-local  1801.84651  1801.79302  1800.48638    -0.03327     0.02301     0.04411
  augment  3908.81768  3908.85482  3909.43075     0.04245     0.00526    -0.00896
  Kinetic 13588.24267 13588.36734 13590.93830     0.07718    -0.04836    -0.09267
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.29527    -0.30745    -0.47811    -0.04169     0.01263     0.02937
  in kB      -0.19259    -0.20054    -0.31186    -0.02720     0.00824     0.01916
  external pressure =       -0.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2456.29
      direct lattice vectors                 reciprocal lattice vectors
    13.779540419 -0.000012775  0.000249228     0.072571400  0.041905128 -0.000002462
    -6.890130184 11.932343856  0.000083977     0.000000078  0.083805876 -0.000000512
     0.000454077  0.000091329 14.938940330    -0.000001211 -0.000001170  0.066939152

  length of vectors
    13.779540421 13.778778025 14.938940337     0.083801240  0.083805876  0.066939152


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.207E+03 -.140E+03 0.157E+03   0.207E+03 0.140E+03 -.156E+03   0.517E+00 0.737E+00 -.421E+00
   0.225E+03 -.109E+03 0.157E+03   -.224E+03 0.109E+03 -.156E+03   -.920E+00 0.683E-01 -.419E+00
   -.180E+02 0.250E+03 0.156E+03   0.176E+02 -.249E+03 -.156E+03   0.399E+00 -.849E+00 -.411E+00
   -.225E+03 0.110E+03 -.156E+03   0.224E+03 -.110E+03 0.156E+03   0.874E+00 -.808E-01 0.397E+00
   0.181E+02 -.250E+03 -.157E+03   -.177E+02 0.249E+03 0.156E+03   -.399E+00 0.810E+00 0.415E+00
   0.207E+03 0.140E+03 -.156E+03   -.207E+03 -.140E+03 0.156E+03   -.514E+00 -.737E+00 0.401E+00
   -.179E+02 0.250E+03 0.157E+03   0.175E+02 -.249E+03 -.156E+03   0.389E+00 -.818E+00 -.439E+00
   -.207E+03 -.140E+03 0.157E+03   0.207E+03 0.140E+03 -.156E+03   0.507E+00 0.761E+00 -.442E+00
   -.207E+03 -.140E+03 0.157E+03   0.207E+03 0.140E+03 -.156E+03   0.518E+00 0.751E+00 -.427E+00
   -.182E+02 0.250E+03 0.157E+03   0.178E+02 -.249E+03 -.156E+03   0.390E+00 -.819E+00 -.407E+00
   -.225E+03 0.109E+03 -.157E+03   0.224E+03 -.109E+03 0.156E+03   0.912E+00 -.617E-01 0.419E+00
   -.225E+03 0.109E+03 -.157E+03   0.224E+03 -.109E+03 0.156E+03   0.892E+00 -.798E-01 0.430E+00
   0.225E+03 -.109E+03 0.156E+03   -.224E+03 0.109E+03 -.156E+03   -.884E+00 0.614E-01 -.398E+00
   0.225E+03 -.109E+03 0.157E+03   -.224E+03 0.109E+03 -.156E+03   -.904E+00 0.821E-01 -.434E+00
   0.180E+02 -.250E+03 -.156E+03   -.176E+02 0.249E+03 0.156E+03   -.401E+00 0.819E+00 0.418E+00
   0.207E+03 0.140E+03 -.157E+03   -.207E+03 -.139E+03 0.156E+03   -.500E+00 -.724E+00 0.425E+00
   0.179E+02 -.250E+03 -.157E+03   -.175E+02 0.249E+03 0.156E+03   -.400E+00 0.822E+00 0.427E+00
   0.207E+03 0.140E+03 -.157E+03   -.207E+03 -.139E+03 0.156E+03   -.499E+00 -.732E+00 0.416E+00
   -.153E+02 -.117E+03 -.819E+02   0.152E+02 0.117E+03 0.816E+02   0.137E+00 0.260E+00 0.286E+00
   -.155E+02 -.117E+03 -.821E+02   0.154E+02 0.117E+03 0.819E+02   0.146E+00 0.300E+00 0.285E+00
   0.109E+03 0.450E+02 -.821E+02   -.109E+03 -.450E+02 0.818E+02   -.329E+00 -.104E-01 0.293E+00
   0.109E+03 0.452E+02 -.821E+02   -.109E+03 -.452E+02 0.818E+02   -.316E+00 -.284E-01 0.300E+00
   0.109E+03 0.451E+02 -.820E+02   -.109E+03 -.451E+02 0.818E+02   -.309E+00 -.208E-02 0.292E+00
   -.155E+02 -.117E+03 -.821E+02   0.154E+02 0.117E+03 0.818E+02   0.143E+00 0.275E+00 0.298E+00
   0.934E+02 -.716E+02 0.820E+02   -.932E+02 0.714E+02 -.817E+02   -.155E+00 0.269E+00 -.296E+00
   0.934E+02 -.717E+02 0.821E+02   -.932E+02 0.714E+02 -.818E+02   -.168E+00 0.247E+00 -.293E+00
   -.935E+02 0.717E+02 -.820E+02   0.933E+02 -.715E+02 0.818E+02   0.170E+00 -.262E+00 0.290E+00
   -.934E+02 0.717E+02 -.820E+02   0.933E+02 -.715E+02 0.817E+02   0.154E+00 -.270E+00 0.280E+00
   -.934E+02 0.718E+02 -.820E+02   0.933E+02 -.716E+02 0.817E+02   0.155E+00 -.287E+00 0.291E+00
   0.154E+02 0.117E+03 0.818E+02   -.152E+02 -.117E+03 -.815E+02   -.134E+00 -.273E+00 -.274E+00
   -.109E+03 -.450E+02 0.821E+02   0.108E+03 0.450E+02 -.818E+02   0.280E+00 0.504E-02 -.291E+00
   0.154E+02 0.117E+03 0.820E+02   -.153E+02 -.117E+03 -.817E+02   -.140E+00 -.276E+00 -.306E+00
   0.155E+02 0.117E+03 0.820E+02   -.154E+02 -.117E+03 -.817E+02   -.137E+00 -.268E+00 -.286E+00
   -.109E+03 -.450E+02 0.822E+02   0.109E+03 0.450E+02 -.819E+02   0.311E+00 0.300E-01 -.307E+00
   0.937E+02 -.717E+02 0.821E+02   -.935E+02 0.714E+02 -.818E+02   -.186E+00 0.255E+00 -.302E+00
   -.109E+03 -.450E+02 0.819E+02   0.109E+03 0.450E+02 -.817E+02   0.318E+00 -.210E-03 -.275E+00
   -.149E+03 0.104E+02 -.216E+03   0.153E+03 -.367E+02 0.228E+03   -.418E+01 0.264E+02 -.121E+02
   -.149E+03 0.109E+02 -.216E+03   0.153E+03 -.372E+02 0.228E+03   -.416E+01 0.264E+02 -.120E+02
   0.655E+02 -.134E+03 -.216E+03   -.448E+02 0.151E+03 0.228E+03   -.208E+02 -.168E+02 -.120E+02
   -.834E+02 -.123E+03 0.216E+03   0.108E+03 0.114E+03 -.228E+03   -.249E+02 0.960E+01 0.121E+02
   0.149E+03 -.106E+02 0.216E+03   -.153E+03 0.368E+02 -.228E+03   0.413E+01 -.264E+02 0.121E+02
   0.656E+02 -.134E+03 -.215E+03   -.449E+02 0.150E+03 0.227E+03   -.208E+02 -.167E+02 -.120E+02
   -.838E+02 -.124E+03 0.216E+03   0.109E+03 0.114E+03 -.228E+03   -.250E+02 0.956E+01 0.120E+02
   0.652E+02 -.134E+03 -.216E+03   -.445E+02 0.151E+03 0.228E+03   -.208E+02 -.168E+02 -.121E+02
   0.149E+03 -.107E+02 0.216E+03   -.153E+03 0.370E+02 -.229E+03   0.414E+01 -.264E+02 0.121E+02
   0.149E+03 -.104E+02 0.216E+03   -.153E+03 0.367E+02 -.228E+03   0.416E+01 -.264E+02 0.121E+02
   -.149E+03 0.107E+02 -.216E+03   0.153E+03 -.370E+02 0.228E+03   -.411E+01 0.264E+02 -.121E+02
   -.835E+02 -.124E+03 0.216E+03   0.108E+03 0.114E+03 -.228E+03   -.249E+02 0.963E+01 0.120E+02
   0.839E+02 0.124E+03 -.216E+03   -.109E+03 -.114E+03 0.228E+03   0.249E+02 -.959E+01 -.121E+02
   -.651E+02 0.134E+03 0.216E+03   0.444E+02 -.151E+03 -.228E+03   0.208E+02 0.168E+02 0.121E+02
   0.835E+02 0.124E+03 -.216E+03   -.108E+03 -.114E+03 0.228E+03   0.249E+02 -.961E+01 -.121E+02
   -.652E+02 0.134E+03 0.216E+03   0.445E+02 -.151E+03 -.228E+03   0.208E+02 0.168E+02 0.120E+02
   0.834E+02 0.124E+03 -.216E+03   -.108E+03 -.114E+03 0.228E+03   0.249E+02 -.964E+01 -.121E+02
   -.654E+02 0.134E+03 0.216E+03   0.447E+02 -.151E+03 -.228E+03   0.208E+02 0.167E+02 0.120E+02
   -.210E+03 -.251E+03 0.195E+02   0.206E+03 0.277E+03 -.630E+01   0.367E+01 -.264E+02 -.132E+02
   -.210E+03 -.251E+03 0.193E+02   0.206E+03 0.277E+03 -.613E+01   0.370E+01 -.264E+02 -.132E+02
   0.322E+03 -.569E+02 0.194E+02   -.343E+03 0.405E+02 -.621E+01   0.210E+02 0.164E+02 -.132E+02
   -.112E+03 0.307E+03 0.195E+02   0.137E+03 -.317E+03 -.639E+01   -.247E+02 0.100E+02 -.132E+02
   -.210E+03 -.251E+03 0.192E+02   0.206E+03 0.278E+03 -.602E+01   0.365E+01 -.265E+02 -.132E+02
   0.322E+03 -.568E+02 0.198E+02   -.343E+03 0.404E+02 -.664E+01   0.210E+02 0.165E+02 -.132E+02
   -.112E+03 0.307E+03 0.190E+02   0.136E+03 -.317E+03 -.585E+01   -.247E+02 0.999E+01 -.132E+02
   0.322E+03 -.561E+02 0.194E+02   -.343E+03 0.398E+02 -.631E+01   0.210E+02 0.164E+02 -.131E+02
   -.113E+03 0.307E+03 0.202E+02   0.137E+03 -.317E+03 -.712E+01   -.248E+02 0.100E+02 -.131E+02
   0.113E+03 -.307E+03 -.196E+02   -.137E+03 0.317E+03 0.650E+01   0.248E+02 -.101E+02 0.131E+02
   -.322E+03 0.560E+02 -.197E+02   0.343E+03 -.396E+02 0.655E+01   -.210E+02 -.164E+02 0.131E+02
   0.112E+03 -.307E+03 -.196E+02   -.137E+03 0.317E+03 0.643E+01   0.248E+02 -.100E+02 0.132E+02
   0.112E+03 -.307E+03 -.199E+02   -.137E+03 0.317E+03 0.677E+01   0.247E+02 -.998E+01 0.131E+02
   -.322E+03 0.569E+02 -.192E+02   0.343E+03 -.405E+02 0.605E+01   -.210E+02 -.164E+02 0.132E+02
   -.322E+03 0.560E+02 -.190E+02   0.343E+03 -.396E+02 0.587E+01   -.211E+02 -.164E+02 0.131E+02
   0.210E+03 0.251E+03 -.192E+02   -.206E+03 -.277E+03 0.601E+01   -.366E+01 0.264E+02 0.132E+02
   0.210E+03 0.251E+03 -.197E+02   -.206E+03 -.277E+03 0.662E+01   -.373E+01 0.264E+02 0.131E+02
   0.211E+03 0.250E+03 -.191E+02   -.207E+03 -.277E+03 0.592E+01   -.366E+01 0.264E+02 0.133E+02
   0.603E+02 -.180E+03 -.290E+03   -.391E+02 0.187E+03 0.309E+03   -.212E+02 -.734E+01 -.192E+02
   0.600E+02 -.181E+03 -.289E+03   -.388E+02 0.188E+03 0.308E+03   -.212E+02 -.738E+01 -.191E+02
   0.126E+03 0.143E+03 -.289E+03   -.143E+03 -.128E+03 0.308E+03   0.170E+02 -.147E+02 -.191E+02
   -.600E+02 0.180E+03 0.289E+03   0.389E+02 -.187E+03 -.308E+03   0.212E+02 0.723E+01 0.191E+02
   -.126E+03 -.141E+03 0.289E+03   0.143E+03 0.127E+03 -.308E+03   -.169E+02 0.147E+02 0.191E+02
   0.125E+03 0.142E+03 -.289E+03   -.142E+03 -.128E+03 0.308E+03   0.169E+02 -.148E+02 -.191E+02
   -.601E+02 0.181E+03 0.289E+03   0.389E+02 -.188E+03 -.308E+03   0.212E+02 0.738E+01 0.191E+02
   0.126E+03 0.142E+03 -.290E+03   -.143E+03 -.128E+03 0.309E+03   0.170E+02 -.147E+02 -.191E+02
   -.126E+03 -.143E+03 0.289E+03   0.143E+03 0.128E+03 -.308E+03   -.170E+02 0.147E+02 0.191E+02
   -.126E+03 -.142E+03 0.289E+03   0.143E+03 0.128E+03 -.308E+03   -.170E+02 0.147E+02 0.191E+02
   0.600E+02 -.180E+03 -.289E+03   -.389E+02 0.187E+03 0.308E+03   -.212E+02 -.730E+01 -.191E+02
   -.608E+02 0.180E+03 0.289E+03   0.397E+02 -.187E+03 -.308E+03   0.212E+02 0.734E+01 0.191E+02
   0.186E+03 -.376E+02 0.290E+03   -.181E+03 0.595E+02 -.309E+03   -.429E+01 -.220E+02 0.191E+02
   -.186E+03 0.381E+02 -.289E+03   0.182E+03 -.601E+02 0.308E+03   0.422E+01 0.221E+02 -.191E+02
   0.186E+03 -.379E+02 0.290E+03   -.182E+03 0.598E+02 -.309E+03   -.426E+01 -.221E+02 0.191E+02
   0.187E+03 -.382E+02 0.289E+03   -.182E+03 0.602E+02 -.308E+03   -.423E+01 -.221E+02 0.191E+02
   -.186E+03 0.376E+02 -.290E+03   0.182E+03 -.595E+02 0.309E+03   0.426E+01 0.221E+02 -.191E+02
   -.186E+03 0.374E+02 -.289E+03   0.182E+03 -.593E+02 0.308E+03   0.430E+01 0.220E+02 -.191E+02
   0.159E+03 -.304E+03 -.696E+02   -.170E+03 0.322E+03 0.494E+02   0.103E+02 -.182E+02 0.202E+02
   0.159E+03 -.304E+03 -.696E+02   -.170E+03 0.322E+03 0.495E+02   0.103E+02 -.182E+02 0.202E+02
   0.183E+03 0.290E+03 -.699E+02   -.194E+03 -.308E+03 0.498E+02   0.106E+02 0.181E+02 0.202E+02
   -.343E+03 0.138E+02 -.697E+02   0.364E+03 -.139E+02 0.495E+02   -.210E+02 0.155E+00 0.202E+02
   0.184E+03 0.290E+03 -.700E+02   -.194E+03 -.308E+03 0.498E+02   0.107E+02 0.181E+02 0.202E+02
   0.183E+03 0.290E+03 -.694E+02   -.194E+03 -.308E+03 0.493E+02   0.106E+02 0.180E+02 0.202E+02
   -.342E+03 0.141E+02 -.697E+02   0.363E+03 -.143E+02 0.496E+02   -.209E+02 0.227E+00 0.202E+02
   -.343E+03 0.140E+02 -.700E+02   0.364E+03 -.143E+02 0.498E+02   -.209E+02 0.224E+00 0.202E+02
   0.160E+03 -.304E+03 -.695E+02   -.170E+03 0.322E+03 0.493E+02   0.104E+02 -.182E+02 0.202E+02
   0.343E+03 -.141E+02 0.695E+02   -.364E+03 0.144E+02 -.494E+02   0.210E+02 -.249E+00 -.202E+02
   -.159E+03 0.304E+03 0.695E+02   0.170E+03 -.322E+03 -.494E+02   -.103E+02 0.183E+02 -.202E+02
   0.343E+03 -.142E+02 0.698E+02   -.363E+03 0.144E+02 -.496E+02   0.209E+02 -.234E+00 -.202E+02
   0.343E+03 -.137E+02 0.698E+02   -.363E+03 0.138E+02 -.496E+02   0.209E+02 -.161E+00 -.203E+02
   -.159E+03 0.304E+03 0.696E+02   0.170E+03 -.322E+03 -.494E+02   -.104E+02 0.182E+02 -.202E+02
   -.160E+03 0.304E+03 0.697E+02   0.170E+03 -.322E+03 -.496E+02   -.104E+02 0.182E+02 -.203E+02
   -.183E+03 -.290E+03 0.692E+02   0.194E+03 0.308E+03 -.490E+02   -.106E+02 -.181E+02 -.202E+02
   -.183E+03 -.290E+03 0.698E+02   0.194E+03 0.308E+03 -.497E+02   -.106E+02 -.181E+02 -.202E+02
   -.184E+03 -.290E+03 0.697E+02   0.194E+03 0.308E+03 -.496E+02   -.107E+02 -.181E+02 -.202E+02
 -----------------------------------------------------------------------------------------------
   0.310E+00 0.418E+00 -.116E+00   -.142E-11 0.455E-12 -.263E-12   -.332E+00 -.398E+00 0.105E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -3.75080     11.89920     13.40564        -0.004100     -0.010575     -0.003778
     -1.54000      2.73491     13.40596        -0.001035     -0.014638      0.007825
      5.29142      9.23065     13.40627         0.005419      0.006364      0.012586
      8.43042      9.19781      1.53368        -0.018263     -0.002280     -0.005098
      1.59840      2.70183      1.53352        -0.005544     -0.001034      0.003450
     10.64063      0.03362      1.53367         0.012735     -0.015191     -0.010515
     -1.59855      5.25254      8.42644         0.005823      0.018436     -0.007896
      3.13947      7.92107      8.42695        -0.004913      0.021722     -0.020689
     10.02896      3.94401      3.44655        -0.001804      0.002531     -0.000055
      5.29140      1.27561      3.44623        -0.006985      0.006732      0.008779
      1.54057      5.21999     11.49283         0.009216      0.008371     -0.013160
      8.43049      1.24240      6.51272        -0.003397     -0.015983      0.000890
     -1.54102     10.69001      8.42602         0.015715     -0.016934      0.016476
      5.34905      6.71234      3.44763        -0.002205      0.011821     -0.016293
      1.59895     10.65683     11.49173        -0.019537     -0.004962      0.002020
     -3.13912      7.98844     11.49245         0.005315      0.019046     -0.006560
      8.48875      6.67937      6.51260        -0.013616      0.009305      0.010191
      3.75049      4.01098      6.51323         0.003572      0.013103     -0.007401
     -1.53284      2.73510      1.60986        -0.006003     -0.006417      0.006852
     -1.53299     10.69017     11.56877        -0.006983      0.024701     -0.015942
     -1.60216      5.25981     11.56834         0.001642     -0.013714     -0.002085
      5.28626      1.28186      6.58841         0.005853     -0.029698     -0.004455
      5.28744      9.23743      1.61053         0.002033      0.005449      0.000385
      5.35653      6.71279      6.58974        -0.009042      0.008535      0.010720
     -3.13574      7.99466      8.34992        -0.002251      0.018828     -0.007678
      3.75445      4.01747      3.37023        -0.012171     -0.007856     -0.000046
      3.13553      7.91531     11.56896         0.000834      0.002996      0.002621
     10.02537      3.93757      6.58925        -0.004854     -0.003157     -0.013268
     -3.75453     11.89278      1.60985         0.001963     -0.020504     -0.005885
      1.53322      5.21913      8.35026         0.015562      0.000603      0.004190
      1.60225     10.65032      8.34979        -0.018434      0.001692     -0.000589
      8.42291      1.24236      3.37012         0.014351     -0.002204     -0.012940
      8.42293      9.19737     13.32962         0.023592      0.008408      0.009957
      8.49211      6.67269      3.37079         0.009000      0.033564     -0.013203
     10.64475      0.03949     13.32943        -0.002585     -0.003696      0.004910
      1.60260      2.69524     13.33014         0.003706     -0.000693      0.008089
     11.81287      1.28464      1.84394         0.020709      0.027067     -0.013338
     -1.96647      9.24032     11.80155         0.005055     -0.022222     -0.003786
     -0.12929      5.61001     11.80068        -0.026255      0.011778     -0.006884
     -2.09756      6.89333      8.11675         0.008618      0.002334      0.011541
      1.96819      6.66886      8.11665        -0.009032      0.002085      0.014884
      6.75992      1.62988      6.82032        -0.031669      0.010082     -0.007639
      4.79449     10.87182     13.09595        -0.001621      0.015809      0.007358
      6.76022      9.58671      1.84380        -0.005517      0.009705     -0.009918
     -4.92283     10.64749     13.09468        -0.017102     -0.004830      0.010705
      8.85684      2.69295      3.13633        -0.028784     -0.036396      0.012474
      4.92175      5.26337      6.82439         0.007535     -0.013466     -0.011216
      4.79302      2.91606      3.13687        -0.007354      0.034722      0.010171
      2.09634      9.01580     11.80191        -0.008767     -0.010763     -0.011782
      0.12948     10.30178      8.11636        -0.009115     -0.011656      0.011006
      8.98679      5.03894      6.82289         0.007826     -0.028873     -0.013506
      0.13008      2.34511     13.09713         0.004006     -0.012613      0.008314
      2.09748      1.06173      1.84353        -0.004668     -0.021464     -0.006140
      7.01915      6.32403      3.13838         0.013968     -0.016422      0.010228
     11.44496      3.68374      2.48769         0.008194      0.002605      0.010426
     -2.33501     11.63843     12.44647         0.009897      0.004699      0.017512
     -2.02118      4.09115     12.44703        -0.010433      0.028884      0.000311
     11.24766      4.15726      7.46685        -0.000330     -0.014915      0.013178
      4.55580      7.66204      7.46747        -0.002190      0.010785      0.024849
      4.86601      0.11280      7.46662        -0.007398      0.049883     -0.013968
      4.35676      8.13579     12.44765         0.008001     -0.012630      0.014692
      4.86713      8.06876      2.48775        -0.010028     -0.010270      0.026764
      4.35900      0.18047      2.48579        -0.010401     -0.018936      0.008195
     -4.35839      7.77551      7.47262        -0.003332      0.002651     -0.020248
      2.02193      3.86427     12.45303         0.012524      0.005054     -0.023214
      2.53169      3.79758      2.49279         0.015554      0.015177     -0.003662
      2.53221     11.75114     12.45191         0.016242      0.019151     -0.001619
      8.91227      7.84125      2.49224         0.005582     -0.029162      0.001361
      2.02295     11.81818      7.47235         0.015376      0.033958     -0.046065
      2.33422      4.27068      7.47195        -0.007153     -0.010726     -0.013885
     -4.55413      8.24892     12.45254        -0.007863     -0.012175     -0.020037
      9.22425      0.29411      2.49085        -0.038235      0.016329      0.017146
     -0.06396      2.87320      1.98193        -0.006692     -0.012406     -0.014550
     -0.06396     10.82906     11.93925         0.007714     -0.013573     -0.008193
     -2.45689      6.46305     11.93886         0.027952     -0.030360     -0.010303
      0.06435      5.08275      7.97902        -0.012862      0.006182      0.008629
      2.45539      9.44697      7.97961         0.016929     -0.047923      0.002976
      4.43352      2.48592      6.95985         0.019361     -0.018114     -0.004521
      6.95410      9.05823     12.95896        -0.007395      0.009326      0.006198
      4.43328     10.44065      1.98191         0.013900     -0.004569     -0.007452
      2.45756      1.49272     12.95828        -0.018474      0.009680      0.011909
      9.34635      5.46966      2.99989        -0.015168     -0.001048      0.005382
      6.82577      6.85010      6.95968         0.008987     -0.011200     -0.008241
      6.95337      1.10424      2.99947         0.046994      0.011976      0.012905
     -2.51997      9.33561      7.97804         0.001048     -0.024683      0.011639
      2.52111      6.57381     11.93963        -0.012509      0.000772     -0.006608
      4.36956      5.35861      2.99891         0.006562     -0.015573      0.006681
     11.25900      1.38123     12.95878         0.006648     -0.007148      0.004386
     -4.36966     10.55120      1.98166         0.011658      0.045129     -0.007536
      9.40930      2.59639      6.96015         0.009160      0.034782     -0.005320
     -1.75505      3.12006      0.14699        -0.002428      0.003347      0.003658
     -1.75616     11.07533     10.10592        -0.001157      0.004767      0.003030
     -1.82409      4.87260     10.10564        -0.008277      0.000814      0.030038
      3.58067      7.91565     10.10643         0.011294     -0.002139      0.001667
      5.06306      0.89640      5.12541        -0.004738     -0.001444      0.033168
      5.06509      8.85296      0.14779        -0.004657     -0.008744     -0.018174
     -3.31144     11.89193      0.14647         0.007221     -0.000416      0.013369
     10.47006      3.93693      5.12607         0.002139      0.001412      0.031534
      5.13328      7.09759      5.12728        -0.004945      0.005340     -0.013149
     -3.58041      7.99583      9.81257        -0.005866     -0.002186      0.008818
      1.75580      4.83341      9.81304         0.002263     -0.003219     -0.005155
      3.31009      4.01831      4.83325        -0.003131     -0.001585     -0.008387
     10.20118      0.03913     14.79259        -0.010928     -0.000077     -0.014206
      8.64633      8.81364     14.79266        -0.000635     -0.006280     -0.006237
      8.64654      0.85721      4.83294         0.001411     -0.004168     -0.023907
      1.82495     11.03608      9.81177         0.005478      0.009912      0.042263
      1.82474      3.08074     14.79306         0.005203      0.001711     -0.018297
      8.71543      7.05878      4.83320         0.003492      0.003794     -0.004631
 -----------------------------------------------------------------------------------
    total drift:                               -0.022104      0.019985     -0.011164


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -996.21179712 eV

  energy  without entropy=     -996.21179712  energy(sigma->0) =     -996.21179712
 
 d Force = 0.2194057E-03[ 0.669E-04, 0.372E-03]  d Energy = 0.1999712E-03 0.194E-04
 d Force =-0.1380627E+01[-0.138E+01,-0.138E+01]  d Ewald  =-0.1428376E+01 0.477E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.4927: real time      1.4963


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.29527     -0.04191      0.02937
     -0.04169     -0.30745      0.01263
      0.02937      0.01263     -0.47811
  FORCES: max atom, RMS     0.059258    0.024673
  FORCE total and by dimension    0.256408    0.049883
  Stress total and by dimension    0.644852    0.478106


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0180: real time      0.0182
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      41288.83 KBytes
  max/ min on nodes  :       1538.86        909.03

    ORTHCH:  cpu time      0.1538: real time      0.1542
    POTLOK:  cpu time      1.5177: real time      1.5213
    EDDIAG:  cpu time      0.5308: real time      0.5321
    CHARGE:  cpu time      0.1659: real time      0.1663
     LOOP+:  cpu time    163.8006: real time    164.2109


--------------------------------------- Ionic step       13  -------------------------------------------




--------------------------------------- Iteration     13(   1)  ---------------------------------------


    POTLOK:  cpu time      0.4791: real time      0.4803
    SETDIJ:  cpu time      0.9976: real time      0.9999
    TRIAL :  cpu time      1.8241: real time      1.8287
    CORREC:  cpu time      2.3011: real time      2.3068
    CHARGE:  cpu time      0.1567: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time      5.7655: real time      5.7797

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4668365E-01  (-0.3693090E-01)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.8213085 magnetization       0.0000095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.31898473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.24346281
  PAW double counting   =     74452.59276676   -79768.39637007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.88762830
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.16511338 eV

  energy without entropy =     -996.16511338  energy(sigma->0) =     -996.16511338


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4741: real time      0.4753
    SETDIJ:  cpu time      1.0026: real time      1.0049
    TRIAL :  cpu time      1.7660: real time      1.7705
    CORREC:  cpu time      2.3185: real time      2.3242
    CHARGE:  cpu time      0.1431: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      5.7059: real time      5.7203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3659844E-01  (-0.4525251E-02)
 number of electron     719.9999671 magnetization       0.0000000
 augmentation part      132.7500045 magnetization       0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.66308789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.18539086
  PAW double counting   =     74455.91887399   -79773.21464748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.02988145
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20171182 eV

  energy without entropy =     -996.20171182  energy(sigma->0) =     -996.20171182


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4838: real time      0.4849
    SETDIJ:  cpu time      1.0019: real time      1.0043
    TRIAL :  cpu time      1.8116: real time      1.8161
    CORREC:  cpu time      2.3434: real time      2.3492
    CHARGE:  cpu time      0.1477: real time      0.1481
    --------------------------------------------
      LOOP:  cpu time      5.7896: real time      5.8042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4308055E-02  (-0.4315158E-02)
 number of electron     719.9999670 magnetization       0.0000000
 augmentation part      132.8332795 magnetization      -0.0000045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56079.24062365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22407754
  PAW double counting   =     74457.34026712   -79771.27489625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17008.85648479
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.20601988 eV

  energy without entropy =     -996.20601988  energy(sigma->0) =     -996.20601988


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4791: real time      0.4803
    SETDIJ:  cpu time      1.0846: real time      1.0871
    TRIAL :  cpu time      1.8144: real time      1.8189
    CORREC:  cpu time      2.3010: real time      2.3067
    CHARGE:  cpu time      0.1421: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time      5.8223: real time      5.8367

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4438397E-02  (-0.1227472E-02)
 number of electron     719.9999670 magnetization       0.0000000
 augmentation part      132.8018010 magnetization       0.0000046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.92133775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22268299
  PAW double counting   =     74456.22185526   -79773.86171742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17005.47358150
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21045827 eV

  energy without entropy =     -996.21045827  energy(sigma->0) =     -996.21045827


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4752: real time      0.4763
    SETDIJ:  cpu time      0.9987: real time      1.0011
    TRIAL :  cpu time      1.7521: real time      1.7565
    CORREC:  cpu time      2.5295: real time      2.5357
    CHARGE:  cpu time      0.1740: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time      5.9304: real time      5.9453

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1066306E-02  (-0.5105717E-03)
 number of electron     719.9999671 magnetization       0.0000000
 augmentation part      132.7863436 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56079.06082254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.23860961
  PAW double counting   =     74456.86512826   -79773.03484590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.82123416
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21152458 eV

  energy without entropy =     -996.21152458  energy(sigma->0) =     -996.21152458


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4832: real time      0.4844
    SETDIJ:  cpu time      0.9983: real time      1.0006
    TRIAL :  cpu time      1.8024: real time      1.8069
    CORREC:  cpu time      2.3413: real time      2.3471
    CHARGE:  cpu time      0.1353: real time      0.1356
    --------------------------------------------
      LOOP:  cpu time      5.7618: real time      5.7760

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4759267E-03  (-0.5528864E-03)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.8256199 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56079.00318874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.23666755
  PAW double counting   =     74457.13643890   -79772.60601510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.57754327
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21200050 eV

  energy without entropy =     -996.21200050  energy(sigma->0) =     -996.21200050


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4785: real time      0.4796
    SETDIJ:  cpu time      0.9979: real time      1.0002
    TRIAL :  cpu time      1.7509: real time      1.7553
    CORREC:  cpu time      2.3025: real time      2.3082
    CHARGE:  cpu time      0.1462: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      5.6769: real time      5.6913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2838181E-03  (-0.3615261E-03)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7997023 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.52598497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.20746282
  PAW double counting   =     74456.62251475   -79773.93067395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.18724312
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21228432 eV

  energy without entropy =     -996.21228432  energy(sigma->0) =     -996.21228432


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4787: real time      0.4798
    SETDIJ:  cpu time      0.9984: real time      1.0007
    TRIAL :  cpu time      1.8137: real time      1.8182
    CORREC:  cpu time      2.3271: real time      2.3328
    CHARGE:  cpu time      0.1399: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      5.7589: real time      5.7731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1998269E-03  (-0.8290607E-04)
 number of electron     719.9999671 magnetization      -0.0000000
 augmentation part      132.7937206 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.71617956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.21853271
  PAW double counting   =     74457.05382046   -79773.16138850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.20890941
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21248415 eV

  energy without entropy =     -996.21248415  energy(sigma->0) =     -996.21248415


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4787: real time      0.4798
    SETDIJ:  cpu time      0.9993: real time      1.0017
    TRIAL :  cpu time      1.8069: real time      1.8114
    CORREC:  cpu time      2.3173: real time      2.3230
    CHARGE:  cpu time      0.1352: real time      0.1355
    --------------------------------------------
      LOOP:  cpu time      5.7384: real time      5.7526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5052163E-04  (-0.1243241E-03)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.8025793 magnetization       0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.80718627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22383123
  PAW double counting   =     74457.11019612   -79772.93779684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.40321907
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21253467 eV

  energy without entropy =     -996.21253467  energy(sigma->0) =     -996.21253467


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4688: real time      0.4699
    SETDIJ:  cpu time      1.0024: real time      1.0048
    TRIAL :  cpu time      1.7967: real time      1.8013
    CORREC:  cpu time      2.3719: real time      2.3778
    CHARGE:  cpu time      0.1360: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time      5.7768: real time      5.7912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8100469E-04  (-0.4134313E-04)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7987306 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.91441098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.23018233
  PAW double counting   =     74456.83096317   -79773.05344773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17006.90754261
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21261568 eV

  energy without entropy =     -996.21261568  energy(sigma->0) =     -996.21261568


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4891: real time      0.4903
    SETDIJ:  cpu time      1.1989: real time      1.2018
    TRIAL :  cpu time      1.8681: real time      1.8727
    CORREC:  cpu time      2.3624: real time      2.3682
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      6.0571: real time      6.0722

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2421894E-04  (-0.2278238E-04)
 number of electron     719.9999671 magnetization      -0.0000000
 augmentation part      132.7976117 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.90103480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22941486
  PAW double counting   =     74456.92372499   -79772.96474991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.10163518
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21263990 eV

  energy without entropy =     -996.21263990  energy(sigma->0) =     -996.21263990


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4766: real time      0.4777
    SETDIJ:  cpu time      0.9977: real time      1.0001
    TRIAL :  cpu time      1.8161: real time      1.8207
    CORREC:  cpu time      1.8657: real time      1.8702
    CHARGE:  cpu time      0.1341: real time      0.1345
    --------------------------------------------
      LOOP:  cpu time      5.2913: real time      5.3044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2026293E-04  ( 0.5885286E-05)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7994402 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.87670279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22802777
  PAW double counting   =     74456.97988377   -79772.96832333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.17718572
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21266016 eV

  energy without entropy =     -996.21266016  energy(sigma->0) =     -996.21266016


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4776: real time      0.4788
    SETDIJ:  cpu time      0.9998: real time      1.0021
    TRIAL :  cpu time      1.7969: real time      1.8014
    CORREC:  cpu time      1.9555: real time      1.9601
    CHARGE:  cpu time      0.1352: real time      0.1355
    --------------------------------------------
      LOOP:  cpu time      5.3662: real time      5.3794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3206931E-04  ( 0.5271145E-05)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7997916 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.85334627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22671657
  PAW double counting   =     74456.97801472   -79773.05339299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.11232440
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21269223 eV

  energy without entropy =     -996.21269223  energy(sigma->0) =     -996.21269223


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4736: real time      0.4747
    SETDIJ:  cpu time      1.0078: real time      1.0102
    TRIAL :  cpu time      1.8048: real time      1.8093
    CORREC:  cpu time      2.5501: real time      2.5564
    CHARGE:  cpu time      0.1363: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      5.9736: real time      5.9884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1401737E-04  (-0.9064323E-06)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7994933 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.84293097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22615165
  PAW double counting   =     74456.99637821   -79773.08877027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.10517503
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21270624 eV

  energy without entropy =     -996.21270624  energy(sigma->0) =     -996.21270624


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4706: real time      0.4717
    SETDIJ:  cpu time      0.9940: real time      0.9964
    TRIAL :  cpu time      1.7644: real time      1.7688
    CORREC:  cpu time      2.3169: real time      2.3227
    CHARGE:  cpu time      0.1364: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      5.6833: real time      5.6976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1343171E-05  (-0.8308195E-06)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7992818 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.84466398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22625667
  PAW double counting   =     74457.00121566   -79773.07923762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.11791578
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21270490 eV

  energy without entropy =     -996.21270490  energy(sigma->0) =     -996.21270490


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4873: real time      0.4885
    SETDIJ:  cpu time      1.2115: real time      1.2143
    TRIAL :  cpu time      1.9139: real time      1.9186
    CORREC:  cpu time      2.4064: real time      2.4123
    CHARGE:  cpu time      0.1358: real time      0.1361
    --------------------------------------------
      LOOP:  cpu time      6.1561: real time      6.1712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6290065E-06  (-0.8952250E-06)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7991289 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.84628225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22635928
  PAW double counting   =     74457.00391636   -79773.07166913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.12666868
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21270427 eV

  energy without entropy =     -996.21270427  energy(sigma->0) =     -996.21270427


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4721: real time      0.4733
    SETDIJ:  cpu time      0.9996: real time      1.0019
    TRIAL :  cpu time      1.7623: real time      1.7667
    CORREC:  cpu time      2.2913: real time      2.2970
    CHARGE:  cpu time      0.1352: real time      0.1355
    --------------------------------------------
      LOOP:  cpu time      5.6619: real time      5.6758

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5791662E-07  (-0.1415484E-05)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7990245 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.84797323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22647236
  PAW double counting   =     74457.00474647   -79773.06494762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.13264246
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21270433 eV

  energy without entropy =     -996.21270433  energy(sigma->0) =     -996.21270433


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4786: real time      0.4798
    SETDIJ:  cpu time      0.9959: real time      0.9982
    TRIAL :  cpu time      1.7995: real time      1.8040
    CORREC:  cpu time      1.8820: real time      1.8865
    CHARGE:  cpu time      0.1343: real time      0.1347
    --------------------------------------------
      LOOP:  cpu time      5.2912: real time      5.3044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1448643E-05  ( 0.3258620E-05)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7990757 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.85013398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22663057
  PAW double counting   =     74457.00236129   -79773.05696542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.13623839
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21270578 eV

  energy without entropy =     -996.21270578  energy(sigma->0) =     -996.21270578


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4743: real time      0.4754
    SETDIJ:  cpu time      1.0032: real time      1.0055
    TRIAL :  cpu time      1.7703: real time      1.7747
    CORREC:  cpu time      9.2682: real time      9.2912
    CHARGE:  cpu time      0.1354: real time      0.1357
    --------------------------------------------
      LOOP:  cpu time     12.6526: real time     12.6839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2435278E-05  (-0.5205791E-05)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7990627 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.85097961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22670824
  PAW double counting   =     74456.99907668   -79773.05548375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.13366993
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21270821 eV

  energy without entropy =     -996.21270821  energy(sigma->0) =     -996.21270821


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4737: real time      0.4748
    SETDIJ:  cpu time      1.0035: real time      1.0059
    TRIAL :  cpu time      1.7876: real time      1.7921
    CORREC:  cpu time      1.9567: real time      1.9614
    CHARGE:  cpu time      0.1728: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time      5.3956: real time      5.4086

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8323361E-05  ( 0.3189353E-06)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7992580 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.85609531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22714685
  PAW double counting   =     74456.99994069   -79773.05310453
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.13224438
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21271654 eV

  energy without entropy =     -996.21271654  energy(sigma->0) =     -996.21271654


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  21)  ---------------------------------------


    POTLOK:  cpu time      0.5019: real time      0.5031
    SETDIJ:  cpu time      1.0037: real time      1.0061
    TRIAL :  cpu time      1.7773: real time      1.7818
    CORREC:  cpu time      2.3022: real time      2.3079
    CHARGE:  cpu time      0.1441: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time      5.7305: real time      5.7446

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3643596E-05  (-0.1597782E-06)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7991989 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.85300933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22694751
  PAW double counting   =     74457.01014343   -79773.07212515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.12631680
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21272018 eV

  energy without entropy =     -996.21272018  energy(sigma->0) =     -996.21272018


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4694: real time      0.4706
    SETDIJ:  cpu time      0.9982: real time      1.0006
    TRIAL :  cpu time      1.7753: real time      1.7797
    CORREC:  cpu time      2.3504: real time      2.3574
    CHARGE:  cpu time      0.1413: real time      0.1416
    --------------------------------------------
      LOOP:  cpu time      5.7360: real time      5.7514

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2930028E-06  (-0.3081137E-06)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7991481 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.85328763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22695894
  PAW double counting   =     74457.01476768   -79773.07410476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.12869427
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21271989 eV

  energy without entropy =     -996.21271989  energy(sigma->0) =     -996.21271989


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  23)  ---------------------------------------


    POTLOK:  cpu time      0.5577: real time      0.5590
    SETDIJ:  cpu time      1.0063: real time      1.0089
    TRIAL :  cpu time      1.7709: real time      1.7759
    CORREC:  cpu time      1.9383: real time      1.9434
    CHARGE:  cpu time      0.1385: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      5.4125: real time      5.4274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8942152E-07  ( 0.1010814E-05)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7991701 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.85333721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22695436
  PAW double counting   =     74457.02168473   -79773.07873025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.13093176
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21271998 eV

  energy without entropy =     -996.21271998  energy(sigma->0) =     -996.21271998


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  24)  ---------------------------------------


    POTLOK:  cpu time      0.5313: real time      0.5328
    SETDIJ:  cpu time      1.0016: real time      1.0042
    TRIAL :  cpu time      1.8029: real time      1.8080
    CORREC:  cpu time      2.3206: real time      2.3272
    CHARGE:  cpu time      0.1355: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time      5.7929: real time      5.8095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1148175E-05  (-0.1062189E-05)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7991406 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.85262633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22690442
  PAW double counting   =     74457.02887080   -79773.08681774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.13069242
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21272113 eV

  energy without entropy =     -996.21272113  energy(sigma->0) =     -996.21272113


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4740: real time      0.4753
    SETDIJ:  cpu time      1.0190: real time      1.0217
    TRIAL :  cpu time      1.8479: real time      1.8528
    CORREC:  cpu time      2.0796: real time      2.0854
    CHARGE:  cpu time      0.1339: real time      0.1343
    --------------------------------------------
      LOOP:  cpu time      5.5557: real time      5.5710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1609762E-05  ( 0.1433271E-06)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7992147 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.85203964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22685097
  PAW double counting   =     74457.04670368   -79773.10316556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.13271234
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21272274 eV

  energy without entropy =     -996.21272274  energy(sigma->0) =     -996.21272274


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4725: real time      0.4736
    SETDIJ:  cpu time      1.0090: real time      1.0116
    TRIAL :  cpu time      1.8255: real time      1.8307
    CORREC:  cpu time      2.3166: real time      2.3228
    CHARGE:  cpu time      0.1366: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      5.7614: real time      5.7770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1364082E-05  (-0.1081747E-06)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7991902 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.85115717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22679621
  PAW double counting   =     74457.05048049   -79773.11011649
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.13036730
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21272410 eV

  energy without entropy =     -996.21272410  energy(sigma->0) =     -996.21272410


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4696: real time      0.4709
    SETDIJ:  cpu time      0.9991: real time      1.0018
    TRIAL :  cpu time      1.7425: real time      1.7475
    CORREC:  cpu time      2.3529: real time      2.3593
    CHARGE:  cpu time      0.1396: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      5.7046: real time      5.7207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5746551E-07  (-0.3863181E-06)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7991717 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.85134971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22680552
  PAW double counting   =     74457.05313517   -79773.11167282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.13128236
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21272404 eV

  energy without entropy =     -996.21272404  energy(sigma->0) =     -996.21272404


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4911: real time      0.4925
    SETDIJ:  cpu time      0.9994: real time      1.0020
    TRIAL :  cpu time      1.7935: real time      1.7983
    CORREC:  cpu time      1.8581: real time      1.8630
    CHARGE:  cpu time      0.1338: real time      0.1342
    --------------------------------------------
      LOOP:  cpu time      5.2767: real time      5.2912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5173206E-06  ( 0.1408717E-06)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7992034 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.85134964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22680064
  PAW double counting   =     74457.05995274   -79773.11757948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.13218897
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21272456 eV

  energy without entropy =     -996.21272456  energy(sigma->0) =     -996.21272456


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4734: real time      0.4749
    SETDIJ:  cpu time      1.0052: real time      1.0078
    TRIAL :  cpu time      1.7432: real time      1.7481
    CORREC:  cpu time      2.3227: real time      2.3290
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      5.6838: real time      5.6995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7324998E-06  (-0.1640501E-06)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7991869 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.85089824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22677281
  PAW double counting   =     74457.06259094   -79773.12153945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.13129150
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21272529 eV

  energy without entropy =     -996.21272529  energy(sigma->0) =     -996.21272529


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4710: real time      0.4723
    SETDIJ:  cpu time      1.0034: real time      1.0061
    TRIAL :  cpu time      1.8238: real time      1.8288
    CORREC:  cpu time      1.8761: real time      1.8811
    CHARGE:  cpu time      0.1485: real time      0.1489
    --------------------------------------------
      LOOP:  cpu time      5.3238: real time      5.3385

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1456210E-06  ( 0.1680852E-06)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7992012 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.85097721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22677556
  PAW double counting   =     74457.06581972   -79773.12400754
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.13197613
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21272544 eV

  energy without entropy =     -996.21272544  energy(sigma->0) =     -996.21272544


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4677: real time      0.4691
    SETDIJ:  cpu time      1.0172: real time      1.0199
    TRIAL :  cpu time      1.8530: real time      1.8584
    CORREC:  cpu time      2.3302: real time      2.3365
    CHARGE:  cpu time      0.1449: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time      5.8143: real time      5.8305

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4724570E-06  (-0.4054438E-06)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7991867 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.85072692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22675980
  PAW double counting   =     74457.06790211   -79773.12666596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.13163510
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21272591 eV

  energy without entropy =     -996.21272591  energy(sigma->0) =     -996.21272591


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4879: real time      0.4894
    SETDIJ:  cpu time      1.0000: real time      1.0026
    TRIAL :  cpu time      1.8178: real time      1.8230
    CORREC:  cpu time      1.8679: real time      1.8728
    CHARGE:  cpu time      0.1344: real time      0.1347
    --------------------------------------------
      LOOP:  cpu time      5.3091: real time      5.3239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6359187E-06  ( 0.3986542E-07)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7992191 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.85062231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22674954
  PAW double counting   =     74457.07442483   -79773.13243462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.13248413
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21272655 eV

  energy without entropy =     -996.21272655  energy(sigma->0) =     -996.21272655


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4846: real time      0.4857
    SETDIJ:  cpu time      1.0067: real time      1.0093
    TRIAL :  cpu time      1.8188: real time      1.8241
    CORREC:  cpu time      2.3484: real time      2.3556
    CHARGE:  cpu time      0.1400: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      5.7997: real time      5.8164

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5687762E-06  (-0.4556819E-07)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7992102 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.85018976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22672417
  PAW double counting   =     74457.07575527   -79773.13513757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.13151937
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21272711 eV

  energy without entropy =     -996.21272711  energy(sigma->0) =     -996.21272711


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4730: real time      0.4741
    SETDIJ:  cpu time      1.0038: real time      1.0062
    TRIAL :  cpu time      1.8175: real time      1.8220
    CORREC:  cpu time      2.5499: real time      2.5562
    CHARGE:  cpu time      0.1371: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      5.9826: real time      5.9975

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7028575E-08  (-0.2021874E-06)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7992040 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.85025332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22672737
  PAW double counting   =     74457.07699439   -79773.13597615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.13185955
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21272711 eV

  energy without entropy =     -996.21272711  energy(sigma->0) =     -996.21272711


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4801: real time      0.4812
    SETDIJ:  cpu time      1.0067: real time      1.0091
    TRIAL :  cpu time      1.7596: real time      1.7640
    CORREC:  cpu time      1.8803: real time      1.8848
    CHARGE:  cpu time      0.1343: real time      0.1347
    --------------------------------------------
      LOOP:  cpu time      5.2625: real time      5.2752

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3056339E-06  ( 0.4044356E-07)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7992188 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.85019043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22672230
  PAW double counting   =     74457.08130561   -79773.13994287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.13226217
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21272741 eV

  energy without entropy =     -996.21272741  energy(sigma->0) =     -996.21272741


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4676: real time      0.4687
    SETDIJ:  cpu time      1.0343: real time      1.0367
    TRIAL :  cpu time      1.8752: real time      1.8798
    CORREC:  cpu time      2.3671: real time      2.3729
    CHARGE:  cpu time      0.1356: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time      5.8808: real time      5.8956

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2934830E-06  (-0.5010551E-07)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7992137 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.84997193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22670935
  PAW double counting   =     74457.08270328   -79773.14195384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.13185472
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21272771 eV

  energy without entropy =     -996.21272771  energy(sigma->0) =     -996.21272771


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4775: real time      0.4787
    SETDIJ:  cpu time      1.0050: real time      1.0074
    TRIAL :  cpu time      1.7626: real time      1.7670
    CORREC:  cpu time      1.8545: real time      1.8589
    CHARGE:  cpu time      0.1340: real time      0.1344
    --------------------------------------------
      LOOP:  cpu time      5.2347: real time      5.2477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3399327E-07  ( 0.1678872E-06)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7992170 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.84999240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22671012
  PAW double counting   =     74457.08413319   -79773.14314527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.13207353
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21272774 eV

  energy without entropy =     -996.21272774  energy(sigma->0) =     -996.21272774


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4781: real time      0.4792
    SETDIJ:  cpu time      1.0013: real time      1.0037
    TRIAL :  cpu time      1.7723: real time      1.7767
    CORREC:  cpu time      2.3673: real time      2.3732
    CHARGE:  cpu time      0.1351: real time      0.1354
    --------------------------------------------
      LOOP:  cpu time      5.7555: real time      5.7697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1382141E-06  (-0.2564570E-06)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7992187 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.84991676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22670549
  PAW double counting   =     74457.08550905   -79773.14464124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.13202458
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21272788 eV

  energy without entropy =     -996.21272788  energy(sigma->0) =     -996.21272788


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4702: real time      0.4713
    SETDIJ:  cpu time      0.9961: real time      0.9984
    TRIAL :  cpu time      1.7504: real time      1.7548
    CORREC:  cpu time      1.8873: real time      1.8918
    CHARGE:  cpu time      0.1338: real time      0.1341
    --------------------------------------------
      LOOP:  cpu time      5.2390: real time      5.2518

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4333560E-06  ( 0.2720996E-07)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7992281 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.84972306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22669305
  PAW double counting   =     74457.09204670   -79773.15114483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.13224032
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21272831 eV

  energy without entropy =     -996.21272831  energy(sigma->0) =     -996.21272831


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  40)  ---------------------------------------


    POTLOK:  cpu time      0.5105: real time      0.5117
    SETDIJ:  cpu time      1.0043: real time      1.0067
    TRIAL :  cpu time      1.7556: real time      1.7600
    CORREC:  cpu time      2.3136: real time      2.3194
    CHARGE:  cpu time      0.1356: real time      0.1360
    --------------------------------------------
      LOOP:  cpu time      5.7209: real time      5.7350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1809822E-06  (-0.2361295E-07)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7992249 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.84956683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22668367
  PAW double counting   =     74457.09344335   -79773.15293455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.13199429
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21272849 eV

  energy without entropy =     -996.21272849  energy(sigma->0) =     -996.21272849


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4954: real time      0.4966
    SETDIJ:  cpu time      1.0061: real time      1.0085
    TRIAL :  cpu time      1.7670: real time      1.7715
    CORREC:  cpu time      9.4514: real time      9.4748
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time     12.8581: real time     12.8899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4787580E-08  (-0.1653395E-05)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7992317 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.84957644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22668398
  PAW double counting   =     74457.09437940   -79773.15372505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.13213054
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21272850 eV

  energy without entropy =     -996.21272850  energy(sigma->0) =     -996.21272850


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4927: real time      0.4938
    SETDIJ:  cpu time      1.0083: real time      1.0107
    TRIAL :  cpu time      1.7789: real time      1.7833
    CORREC:  cpu time      2.3568: real time      2.3626
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      5.7769: real time      5.7915

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4574831E-06  (-0.1759059E-06)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7992340 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.84926895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22666461
  PAW double counting   =     74457.10253821   -79773.16208700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.13221598
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21272896 eV

  energy without entropy =     -996.21272896  energy(sigma->0) =     -996.21272896


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  43)  ---------------------------------------


    POTLOK:  cpu time      0.5340: real time      0.5353
    SETDIJ:  cpu time      1.0020: real time      1.0044
    TRIAL :  cpu time      1.7730: real time      1.7775
    CORREC:  cpu time      1.8682: real time      1.8727
    CHARGE:  cpu time      0.1392: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      5.3177: real time      5.3307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2880406E-06  ( 0.3384270E-07)
 number of electron     719.9999670 magnetization       0.0000000
 augmentation part      132.7992445 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.84904884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22665118
  PAW double counting   =     74457.11011440   -79773.16969137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.13239477
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21272924 eV

  energy without entropy =     -996.21272924  energy(sigma->0) =     -996.21272924


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4857: real time      0.4868
    SETDIJ:  cpu time      1.0128: real time      1.0152
    TRIAL :  cpu time      1.7845: real time      1.7890
    CORREC:  cpu time      2.3391: real time      2.3448
    CHARGE:  cpu time      0.1359: real time      0.1362
    --------------------------------------------
      LOOP:  cpu time      5.7588: real time      5.7733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1827430E-06  (-0.8715590E-07)
 number of electron     719.9999670 magnetization       0.0000000
 augmentation part      132.7992379 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.84895767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22664600
  PAW double counting   =     74457.11169675   -79773.17173262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.13202204
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21272943 eV

  energy without entropy =     -996.21272943  energy(sigma->0) =     -996.21272943


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4688: real time      0.4699
    SETDIJ:  cpu time      1.0011: real time      1.0035
    TRIAL :  cpu time      1.7640: real time      1.7684
    CORREC:  cpu time      2.8099: real time      2.8168
    EDDIAG:  cpu time      0.4655: real time      0.4666
    CHARGE:  cpu time      0.1653: real time      0.1657
    --------------------------------------------
      LOOP:  cpu time      6.6755: real time      6.6922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5563197E-07  (-0.3815611E-07)
 number of electron     719.9999670 magnetization      -0.0000000
 augmentation part      132.7992394 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       672.66668837
  Ewald energy   TEWEN  =     -1454.75019420
  -Hartree energ DENC   =    -56078.84894774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3988.22664531
  PAW double counting   =     74457.11587490   -79773.17558512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17007.13235699
  atomic energy  EATOM  =     74199.68514599
  ---------------------------------------------------
  free energy    TOTEN  =      -996.21272948 eV

  energy without entropy =     -996.21272948  energy(sigma->0) =     -996.21272948


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.0317


 average (electrostatic) potential at core
  the test charge radii are     0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1-105.8508       2-105.8534       3-105.8513       4-105.8507       5-105.8486
       6-105.8494       7-105.8514       8-105.8522       9-105.8493      10-105.8464
      11-105.8522      12-105.8517      13-105.8512      14-105.8502      15-105.8504
      16-105.8498      17-105.8495      18-105.8498      19 -85.0037      20 -85.0022
      21 -85.0052      22 -85.0040      23 -85.0026      24 -85.0024      25 -85.0018
      26 -85.0017      27 -85.0029      28 -85.0040      29 -85.0024      30 -85.0029
      31 -85.0022      32 -85.0035      33 -85.0034      34 -85.0031      35 -85.0032
      36 -85.0041      37-125.2998      38-125.2985      39-125.2997      40-125.2984
      41-125.2980      42-125.2987      43-125.2981      44-125.2980      45-125.2978
      46-125.2979      47-125.2987      48-125.2966      49-125.2987      50-125.3000
      51-125.2990      52-125.2998      53-125.2977      54-125.2994      55-125.2402
      56-125.2389      57-125.2424      58-125.2422      59-125.2393      60-125.2400
      61-125.2420      62-125.2404      63-125.2401      64-125.2380      65-125.2429
      66-125.2379      67-125.2411      68-125.2410      69-125.2416      70-125.2397
      71-125.2416      72-125.2403      73-125.2524      74-125.2518      75-125.2556
      76-125.2533      77-125.2523      78-125.2551      79-125.2532      80-125.2524
      81-125.2538      82-125.2520      83-125.2523      84-125.2525      85-125.2518
      86-125.2534      87-125.2510      88-125.2532      89-125.2523      90-125.2535
      91-125.2912      92-125.2882      93-125.2915      94-125.2902      95-125.2891
      96-125.2893      97-125.2894      98-125.2908      99-125.2910     100-125.2884
     101-125.2902     102-125.2887     103-125.2902     104-125.2912     105-125.2881
     106-125.2908     107-125.2922     108-125.2895
 
 
 
 E-fermi :  -2.7284     XC(G=0):  -6.1691     alpha+bet : -5.8215

 Fermi energy:        -2.7284177205

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -106.6780      1.00000
      2    -106.6770      1.00000
      3    -106.6769      1.00000
      4    -106.6764      1.00000
      5    -106.6761      1.00000
      6    -106.6759      1.00000
      7    -106.6758      1.00000
      8    -106.6755      1.00000
      9    -106.6754      1.00000
     10    -106.6752      1.00000
     11    -106.6748      1.00000
     12    -106.6747      1.00000
     13    -106.6747      1.00000
     14    -106.6744      1.00000
     15    -106.6742      1.00000
     16    -106.6740      1.00000
     17    -106.6734      1.00000
     18    -106.6711      1.00000
     19     -66.4200      1.00000
     20     -66.4190      1.00000
     21     -66.4188      1.00000
     22     -66.4185      1.00000
     23     -66.4180      1.00000
     24     -66.4178      1.00000
     25     -66.4177      1.00000
     26     -66.4174      1.00000
     27     -66.4174      1.00000
     28     -66.4171      1.00000
     29     -66.4168      1.00000
     30     -66.4166      1.00000
     31     -66.4166      1.00000
     32     -66.4162      1.00000
     33     -66.4160      1.00000
     34     -66.4159      1.00000
     35     -66.4152      1.00000
     36     -66.4129      1.00000
     37     -66.4072      1.00000
     38     -66.4062      1.00000
     39     -66.4061      1.00000
     40     -66.4056      1.00000
     41     -66.4054      1.00000
     42     -66.4052      1.00000
     43     -66.4049      1.00000
     44     -66.4046      1.00000
     45     -66.4045      1.00000
     46     -66.4045      1.00000
     47     -66.4040      1.00000
     48     -66.4038      1.00000
     49     -66.4037      1.00000
     50     -66.4036      1.00000
     51     -66.4033      1.00000
     52     -66.4032      1.00000
     53     -66.4025      1.00000
     54     -66.4002      1.00000
     55     -66.3939      1.00000
     56     -66.3930      1.00000
     57     -66.3928      1.00000
     58     -66.3923      1.00000
     59     -66.3920      1.00000
     60     -66.3919      1.00000
     61     -66.3918      1.00000
     62     -66.3914      1.00000
     63     -66.3914      1.00000
     64     -66.3912      1.00000
     65     -66.3907      1.00000
     66     -66.3906      1.00000
     67     -66.3906      1.00000
     68     -66.3904      1.00000
     69     -66.3902      1.00000
     70     -66.3899      1.00000
     71     -66.3894      1.00000
     72     -66.3871      1.00000
     73     -24.4369      1.00000
     74     -24.3440      1.00000
     75     -24.3434      1.00000
     76     -24.3123      1.00000
     77     -24.3111      1.00000
     78     -24.3110      1.00000
     79     -24.3106      1.00000
     80     -24.2478      1.00000
     81     -24.2469      1.00000
     82     -24.2208      1.00000
     83     -24.2200      1.00000
     84     -24.2056      1.00000
     85     -24.2049      1.00000
     86     -24.1954      1.00000
     87     -24.1943      1.00000
     88     -24.1942      1.00000
     89     -24.1936      1.00000
     90     -24.1739      1.00000
     91     -22.1211      1.00000
     92     -22.1209      1.00000
     93     -22.1207      1.00000
     94     -22.1203      1.00000
     95     -22.1201      1.00000
     96     -22.1199      1.00000
     97     -22.1126      1.00000
     98     -22.1010      1.00000
     99     -22.1008      1.00000
    100     -22.0623      1.00000
    101     -22.0620      1.00000
    102     -21.9733      1.00000
    103     -21.9728      1.00000
    104     -21.9727      1.00000
    105     -21.9722      1.00000
    106     -21.8972      1.00000
    107     -21.8967      1.00000
    108     -21.7710      1.00000
    109     -21.7668      1.00000
    110     -21.7663      1.00000
    111     -21.7528      1.00000
    112     -21.7522      1.00000
    113     -21.7520      1.00000
    114     -21.7515      1.00000
    115     -21.7505      1.00000
    116     -21.7503      1.00000
    117     -21.7470      1.00000
    118     -21.7440      1.00000
    119     -21.7390      1.00000
    120     -21.7386      1.00000
    121     -21.7383      1.00000
    122     -21.7379      1.00000
    123     -21.7351      1.00000
    124     -21.7348      1.00000
    125     -21.7340      1.00000
    126     -21.7334      1.00000
    127     -21.7332      1.00000
    128     -21.7325      1.00000
    129     -21.7301      1.00000
    130     -21.7291      1.00000
    131     -21.7288      1.00000
    132     -21.7235      1.00000
    133     -21.7229      1.00000
    134     -21.7225      1.00000
    135     -21.7221      1.00000
    136     -21.7201      1.00000
    137     -21.7192      1.00000
    138     -21.7185      1.00000
    139     -21.7179      1.00000
    140     -21.7177      1.00000
    141     -21.7158      1.00000
    142     -21.7157      1.00000
    143     -21.7155      1.00000
    144     -21.7153      1.00000
    145     -12.6334      1.00000
    146     -12.1594      1.00000
    147     -12.1589      1.00000
    148     -11.9294      1.00000
    149     -11.9289      1.00000
    150     -11.9287      1.00000
    151     -11.9283      1.00000
    152     -11.6557      1.00000
    153     -11.6551      1.00000
    154     -11.3998      1.00000
    155     -11.3993      1.00000
    156     -11.3794      1.00000
    157     -11.3791      1.00000
    158     -11.3788      1.00000
    159     -11.3785      1.00000
    160     -11.3429      1.00000
    161     -11.3391      1.00000
    162     -11.3380      1.00000
    163     -10.2326      1.00000
    164     -10.0310      1.00000
    165     -10.0309      1.00000
    166     -10.0305      1.00000
    167     -10.0303      1.00000
    168      -9.9953      1.00000
    169      -9.9947      1.00000
    170      -9.7864      1.00000
    171      -9.7860      1.00000
    172      -9.6061      1.00000
    173      -9.6056      1.00000
    174      -9.1720      1.00000
    175      -9.1715      1.00000
    176      -9.1712      1.00000
    177      -9.1708      1.00000
    178      -9.0866      1.00000
    179      -9.0858      1.00000
    180      -8.9591      1.00000
    181      -8.9584      1.00000
    182      -8.9579      1.00000
    183      -8.9578      1.00000
    184      -8.9279      1.00000
    185      -8.8724      1.00000
    186      -8.8712      1.00000
    187      -8.8229      1.00000
    188      -8.8224      1.00000
    189      -8.7808      1.00000
    190      -8.7803      1.00000
    191      -8.7792      1.00000
    192      -8.7787      1.00000
    193      -8.7786      1.00000
    194      -8.7783      1.00000
    195      -8.6402      1.00000
    196      -8.5917      1.00000
    197      -8.5910      1.00000
    198      -8.5837      1.00000
    199      -8.5830      1.00000
    200      -8.5825      1.00000
    201      -8.5823      1.00000
    202      -8.5372      1.00000
    203      -8.5239      1.00000
    204      -8.5231      1.00000
    205      -8.4884      1.00000
    206      -8.4877      1.00000
    207      -8.4856      1.00000
    208      -8.4850      1.00000
    209      -8.4266      1.00000
    210      -8.2698      1.00000
    211      -8.2688      1.00000
    212      -8.2687      1.00000
    213      -8.2680      1.00000
    214      -8.1247      1.00000
    215      -8.1238      1.00000
    216      -8.0553      1.00000
    217      -6.4643      1.00000
    218      -6.4639      1.00000
    219      -6.4543      1.00000
    220      -6.4198      1.00000
    221      -6.4194      1.00000
    222      -6.3925      1.00000
    223      -6.3921      1.00000
    224      -6.3918      1.00000
    225      -6.3914      1.00000
    226      -6.3532      1.00000
    227      -6.3527      1.00000
    228      -6.3277      1.00000
    229      -6.3272      1.00000
    230      -6.2754      1.00000
    231      -6.2464      1.00000
    232      -6.2460      1.00000
    233      -6.2458      1.00000
    234      -6.2457      1.00000
    235      -6.1866      1.00000
    236      -6.1226      1.00000
    237      -6.1224      1.00000
    238      -6.1222      1.00000
    239      -6.1221      1.00000
    240      -6.0196      1.00000
    241      -6.0192      1.00000
    242      -6.0151      1.00000
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    420       7.4242      0.00000
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    448       8.1451      0.00000
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    489       9.1519      0.00000
    490       9.2186      0.00000
 Fermi energy:        -2.7284177205

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -106.6780      1.00000
      2    -106.6770      1.00000
      3    -106.6769      1.00000
      4    -106.6764      1.00000
      5    -106.6761      1.00000
      6    -106.6759      1.00000
      7    -106.6758      1.00000
      8    -106.6755      1.00000
      9    -106.6754      1.00000
     10    -106.6752      1.00000
     11    -106.6748      1.00000
     12    -106.6747      1.00000
     13    -106.6747      1.00000
     14    -106.6744      1.00000
     15    -106.6742      1.00000
     16    -106.6740      1.00000
     17    -106.6734      1.00000
     18    -106.6711      1.00000
     19     -66.4200      1.00000
     20     -66.4190      1.00000
     21     -66.4188      1.00000
     22     -66.4185      1.00000
     23     -66.4180      1.00000
     24     -66.4178      1.00000
     25     -66.4177      1.00000
     26     -66.4174      1.00000
     27     -66.4174      1.00000
     28     -66.4171      1.00000
     29     -66.4168      1.00000
     30     -66.4166      1.00000
     31     -66.4166      1.00000
     32     -66.4162      1.00000
     33     -66.4160      1.00000
     34     -66.4159      1.00000
     35     -66.4152      1.00000
     36     -66.4129      1.00000
     37     -66.4072      1.00000
     38     -66.4062      1.00000
     39     -66.4061      1.00000
     40     -66.4056      1.00000
     41     -66.4054      1.00000
     42     -66.4052      1.00000
     43     -66.4049      1.00000
     44     -66.4046      1.00000
     45     -66.4045      1.00000
     46     -66.4045      1.00000
     47     -66.4040      1.00000
     48     -66.4038      1.00000
     49     -66.4037      1.00000
     50     -66.4036      1.00000
     51     -66.4033      1.00000
     52     -66.4032      1.00000
     53     -66.4025      1.00000
     54     -66.4002      1.00000
     55     -66.3939      1.00000
     56     -66.3930      1.00000
     57     -66.3928      1.00000
     58     -66.3923      1.00000
     59     -66.3920      1.00000
     60     -66.3919      1.00000
     61     -66.3918      1.00000
     62     -66.3914      1.00000
     63     -66.3914      1.00000
     64     -66.3912      1.00000
     65     -66.3907      1.00000
     66     -66.3906      1.00000
     67     -66.3906      1.00000
     68     -66.3904      1.00000
     69     -66.3902      1.00000
     70     -66.3899      1.00000
     71     -66.3894      1.00000
     72     -66.3871      1.00000
     73     -24.4369      1.00000
     74     -24.3440      1.00000
     75     -24.3434      1.00000
     76     -24.3123      1.00000
     77     -24.3111      1.00000
     78     -24.3110      1.00000
     79     -24.3106      1.00000
     80     -24.2478      1.00000
     81     -24.2469      1.00000
     82     -24.2208      1.00000
     83     -24.2200      1.00000
     84     -24.2056      1.00000
     85     -24.2049      1.00000
     86     -24.1954      1.00000
     87     -24.1943      1.00000
     88     -24.1942      1.00000
     89     -24.1936      1.00000
     90     -24.1739      1.00000
     91     -22.1211      1.00000
     92     -22.1209      1.00000
     93     -22.1207      1.00000
     94     -22.1203      1.00000
     95     -22.1201      1.00000
     96     -22.1199      1.00000
     97     -22.1126      1.00000
     98     -22.1010      1.00000
     99     -22.1008      1.00000
    100     -22.0623      1.00000
    101     -22.0620      1.00000
    102     -21.9733      1.00000
    103     -21.9728      1.00000
    104     -21.9727      1.00000
    105     -21.9722      1.00000
    106     -21.8972      1.00000
    107     -21.8967      1.00000
    108     -21.7710      1.00000
    109     -21.7668      1.00000
    110     -21.7663      1.00000
    111     -21.7528      1.00000
    112     -21.7522      1.00000
    113     -21.7520      1.00000
    114     -21.7515      1.00000
    115     -21.7505      1.00000
    116     -21.7503      1.00000
    117     -21.7470      1.00000
    118     -21.7440      1.00000
    119     -21.7390      1.00000
    120     -21.7386      1.00000
    121     -21.7383      1.00000
    122     -21.7379      1.00000
    123     -21.7351      1.00000
    124     -21.7348      1.00000
    125     -21.7340      1.00000
    126     -21.7334      1.00000
    127     -21.7332      1.00000
    128     -21.7325      1.00000
    129     -21.7301      1.00000
    130     -21.7291      1.00000
    131     -21.7288      1.00000
    132     -21.7235      1.00000
    133     -21.7229      1.00000
    134     -21.7225      1.00000
    135     -21.7221      1.00000
    136     -21.7201      1.00000
    137     -21.7192      1.00000
    138     -21.7185      1.00000
    139     -21.7179      1.00000
    140     -21.7177      1.00000
    141     -21.7158      1.00000
    142     -21.7157      1.00000
    143     -21.7155      1.00000
    144     -21.7153      1.00000
    145     -12.6334      1.00000
    146     -12.1594      1.00000
    147     -12.1589      1.00000
    148     -11.9294      1.00000
    149     -11.9289      1.00000
    150     -11.9287      1.00000
    151     -11.9283      1.00000
    152     -11.6557      1.00000
    153     -11.6551      1.00000
    154     -11.3998      1.00000
    155     -11.3993      1.00000
    156     -11.3794      1.00000
    157     -11.3791      1.00000
    158     -11.3788      1.00000
    159     -11.3785      1.00000
    160     -11.3429      1.00000
    161     -11.3391      1.00000
    162     -11.3380      1.00000
    163     -10.2325      1.00000
    164     -10.0310      1.00000
    165     -10.0309      1.00000
    166     -10.0305      1.00000
    167     -10.0303      1.00000
    168      -9.9953      1.00000
    169      -9.9947      1.00000
    170      -9.7864      1.00000
    171      -9.7860      1.00000
    172      -9.6061      1.00000
    173      -9.6056      1.00000
    174      -9.1720      1.00000
    175      -9.1715      1.00000
    176      -9.1712      1.00000
    177      -9.1708      1.00000
    178      -9.0866      1.00000
    179      -9.0858      1.00000
    180      -8.9591      1.00000
    181      -8.9584      1.00000
    182      -8.9579      1.00000
    183      -8.9578      1.00000
    184      -8.9279      1.00000
    185      -8.8724      1.00000
    186      -8.8712      1.00000
    187      -8.8229      1.00000
    188      -8.8224      1.00000
    189      -8.7808      1.00000
    190      -8.7803      1.00000
    191      -8.7792      1.00000
    192      -8.7787      1.00000
    193      -8.7786      1.00000
    194      -8.7783      1.00000
    195      -8.6402      1.00000
    196      -8.5917      1.00000
    197      -8.5910      1.00000
    198      -8.5837      1.00000
    199      -8.5830      1.00000
    200      -8.5825      1.00000
    201      -8.5823      1.00000
    202      -8.5372      1.00000
    203      -8.5239      1.00000
    204      -8.5231      1.00000
    205      -8.4884      1.00000
    206      -8.4877      1.00000
    207      -8.4856      1.00000
    208      -8.4850      1.00000
    209      -8.4266      1.00000
    210      -8.2698      1.00000
    211      -8.2688      1.00000
    212      -8.2687      1.00000
    213      -8.2680      1.00000
    214      -8.1247      1.00000
    215      -8.1238      1.00000
    216      -8.0553      1.00000
    217      -6.4643      1.00000
    218      -6.4639      1.00000
    219      -6.4543      1.00000
    220      -6.4198      1.00000
    221      -6.4194      1.00000
    222      -6.3925      1.00000
    223      -6.3921      1.00000
    224      -6.3918      1.00000
    225      -6.3914      1.00000
    226      -6.3532      1.00000
    227      -6.3527      1.00000
    228      -6.3277      1.00000
    229      -6.3272      1.00000
    230      -6.2754      1.00000
    231      -6.2464      1.00000
    232      -6.2460      1.00000
    233      -6.2458      1.00000
    234      -6.2457      1.00000
    235      -6.1866      1.00000
    236      -6.1226      1.00000
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    238      -6.1222      1.00000
    239      -6.1221      1.00000
    240      -6.0196      1.00000
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    242      -6.0151      1.00000
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    244      -5.6521      1.00000
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    256      -5.4275      1.00000
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    259      -5.3769      1.00000
    260      -5.2310      1.00000
    261      -5.2305      1.00000
    262      -5.2216      1.00000
    263      -5.1900      1.00000
    264      -5.1896      1.00000
    265      -5.1894      1.00000
    266      -5.1892      1.00000
    267      -5.1569      1.00000
    268      -5.1564      1.00000
    269      -5.1210      1.00000
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    290      -4.9975      1.00000
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    292      -4.9970      1.00000
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    297      -4.9314      1.00000
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    300      -4.8699      1.00000
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    314      -3.9793      1.00000
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    340      -3.4638      1.00000
    341      -3.3617      1.00000
    342      -3.3614      1.00000
    343      -3.3612      1.00000
    344      -3.3610      1.00000
    345      -3.2937      1.00000
    346      -3.2930      1.00000
    347      -3.2784      1.00000
    348      -3.2784      1.00000
    349      -3.2781      1.00000
    350      -3.2778      1.00000
    351      -3.2658      1.00000
    352      -3.2656      1.00000
    353      -3.1625      1.00000
    354      -3.1624      1.00000
    355      -3.1611      1.00000
    356      -3.1569      1.00000
    357      -3.1568      1.00000
    358      -3.1431      1.00000
    359      -3.1400      1.00000
    360      -3.1396      1.00000
    361       3.3010      0.00000
    362       4.0590      0.00000
    363       4.0595      0.00000
    364       4.7023      0.00000
    365       4.7028      0.00000
    366       4.7033      0.00000
    367       4.7035      0.00000
    368       4.9262      0.00000
    369       4.9263      0.00000
    370       5.1500      0.00000
    371       5.4805      0.00000
    372       5.4813      0.00000
    373       5.4936      0.00000
    374       5.4958      0.00000
    375       5.5401      0.00000
    376       5.5422      0.00000
    377       5.5912      0.00000
    378       5.5917      0.00000
    379       5.5934      0.00000
    380       5.5935      0.00000
    381       5.6327      0.00000
    382       6.3340      0.00000
    383       6.3343      0.00000
    384       6.3647      0.00000
    385       6.3670      0.00000
    386       6.4080      0.00000
    387       6.4223      0.00000
    388       6.6947      0.00000
    389       6.6956      0.00000
    390       6.7115      0.00000
    391       6.7138      0.00000
    392       6.7638      0.00000
    393       6.7642      0.00000
    394       6.7649      0.00000
    395       6.7653      0.00000
    396       6.8417      0.00000
    397       6.8423      0.00000
    398       6.8857      0.00000
    399       6.8861      0.00000
    400       6.8913      0.00000
    401       6.8923      0.00000
    402       6.8940      0.00000
    403       6.8944      0.00000
    404       6.9152      0.00000
    405       6.9849      0.00000
    406       6.9855      0.00000
    407       6.9863      0.00000
    408       6.9868      0.00000
    409       7.0241      0.00000
    410       7.0333      0.00000
    411       7.1861      0.00000
    412       7.2047      0.00000
    413       7.2058      0.00000
    414       7.2262      0.00000
    415       7.2275      0.00000
    416       7.3886      0.00000
    417       7.3897      0.00000
    418       7.3945      0.00000
    419       7.3958      0.00000
    420       7.4242      0.00000
    421       7.4252      0.00000
    422       7.4323      0.00000
    423       7.5030      0.00000
    424       7.5034      0.00000
    425       7.5040      0.00000
    426       7.5040      0.00000
    427       7.5065      0.00000
    428       7.5067      0.00000
    429       7.6019      0.00000
    430       7.6063      0.00000
    431       7.6575      0.00000
    432       7.7265      0.00000
    433       7.7272      0.00000
    434       7.7278      0.00000
    435       7.7283      0.00000
    436       7.8282      0.00000
    437       7.8324      0.00000
    438       7.8444      0.00000
    439       7.8453      0.00000
    440       7.8972      0.00000
    441       7.8975      0.00000
    442       7.8984      0.00000
    443       7.8992      0.00000
    444       8.0200      0.00000
    445       8.0208      0.00000
    446       8.0748      0.00000
    447       8.1445      0.00000
    448       8.1451      0.00000
    449       8.1454      0.00000
    450       8.1463      0.00000
    451       8.1818      0.00000
    452       8.2814      0.00000
    453       8.2818      0.00000
    454       8.2828      0.00000
    455       8.2829      0.00000
    456       8.3414      0.00000
    457       8.3415      0.00000
    458       8.3551      0.00000
    459       8.3568      0.00000
    460       8.4074      0.00000
    461       8.4954      0.00000
    462       8.4968      0.00000
    463       8.6508      0.00000
    464       8.6519      0.00000
    465       8.6530      0.00000
    466       8.6535      0.00000
    467       8.6539      0.00000
    468       8.6552      0.00000
    469       8.7663      0.00000
    470       8.7667      0.00000
    471       8.7674      0.00000
    472       8.7684      0.00000
    473       8.7711      0.00000
    474       8.7714      0.00000
    475       8.9011      0.00000
    476       8.9017      0.00000
    477       8.9292      0.00000
    478       8.9306      0.00000
    479       8.9329      0.00000
    480       8.9342      0.00000
    481       8.9956      0.00000
    482       9.0203      0.00000
    483       9.0406      0.00000
    484       9.0430      0.00000
    485       9.0446      0.00000
    486       9.0494      0.00000
    487       9.0666      0.00000
    488       9.1212      0.00000
    489       9.1333      0.00000
    490       9.2129      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-68.708  69.203  19.256  -0.009   0.006  -0.006   0.008  -0.006
 69.203 -69.736 -18.934   0.009  -0.006   0.006  -0.008   0.006
 19.256 -18.934   6.186   0.002  -0.001   0.001  -0.002   0.001
 -0.009   0.009   0.002 -66.413   0.002  -0.005  67.090  -0.002
  0.006  -0.006  -0.001   0.002 -66.416  -0.006  -0.002  67.093
 -0.006   0.006   0.001  -0.005  -0.006 -66.421   0.005   0.006
  0.008  -0.008  -0.002  67.090  -0.002   0.005 -68.052   0.002
 -0.006   0.006   0.001  -0.002  67.093   0.006   0.002 -68.055
  0.006  -0.006  -0.001   0.005   0.006  67.098  -0.005  -0.006
  0.002  -0.002   0.000   4.199  -0.000   0.000  -4.227   0.000
 -0.001   0.001  -0.000  -0.000   4.199   0.001   0.000  -4.227
  0.001  -0.001   0.000   0.000   0.001   4.200  -0.000  -0.001
 -0.001   0.002   0.004  -0.003   0.000  -0.002   0.007  -0.001
  0.000  -0.000  -0.001   0.000  -0.001   0.000   0.001   0.002
  0.000  -0.000  -0.001   0.001   0.003   0.002  -0.000  -0.006
 -0.001   0.002   0.005   0.000   0.001  -0.001  -0.001  -0.003
 -0.001   0.001   0.003   0.000  -0.000   0.000   0.001   0.001
  0.003  -0.004  -0.003   0.020  -0.002   0.011  -0.022   0.002
 -0.001   0.002   0.001   0.004   0.005  -0.002  -0.005  -0.005
 -0.001   0.001   0.000  -0.002  -0.019  -0.012   0.002   0.021
  0.004  -0.005  -0.004  -0.002  -0.008   0.008   0.002   0.010
  0.003  -0.003  -0.003   0.003   0.002  -0.007  -0.004  -0.002
 pseudopotential strength for first ion, spin component:           2
-68.708  69.203  19.256  -0.009   0.006  -0.006   0.008  -0.006
 69.203 -69.736 -18.934   0.009  -0.006   0.006  -0.008   0.006
 19.256 -18.934   6.186   0.002  -0.001   0.001  -0.002   0.001
 -0.009   0.009   0.002 -66.413   0.002  -0.005  67.090  -0.002
  0.006  -0.006  -0.001   0.002 -66.416  -0.006  -0.002  67.093
 -0.006   0.006   0.001  -0.005  -0.006 -66.421   0.005   0.006
  0.008  -0.008  -0.002  67.090  -0.002   0.005 -68.052   0.002
 -0.006   0.006   0.001  -0.002  67.093   0.006   0.002 -68.055
  0.006  -0.006  -0.001   0.005   0.006  67.098  -0.005  -0.006
  0.002  -0.002   0.000   4.199  -0.000   0.000  -4.227   0.000
 -0.001   0.001  -0.000  -0.000   4.199   0.001   0.000  -4.227
  0.001  -0.001   0.000   0.000   0.001   4.200  -0.000  -0.001
 -0.001   0.002   0.004  -0.003   0.000  -0.002   0.007  -0.001
  0.000  -0.000  -0.001   0.000  -0.001   0.000   0.001   0.002
  0.000  -0.000  -0.001   0.001   0.003   0.002  -0.000  -0.006
 -0.001   0.002   0.005   0.000   0.001  -0.001  -0.001  -0.003
 -0.001   0.001   0.003   0.000  -0.000   0.000   0.001   0.001
  0.003  -0.004  -0.003   0.020  -0.002   0.011  -0.022   0.002
 -0.001   0.002   0.001   0.004   0.005  -0.002  -0.005  -0.005
 -0.001   0.001   0.000  -0.002  -0.019  -0.012   0.002   0.021
  0.004  -0.005  -0.004  -0.002  -0.008   0.008   0.002   0.010
  0.003  -0.003  -0.003   0.003   0.002  -0.007  -0.004  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.650   1.493   0.964   0.030  -0.007   0.019   0.031  -0.016   0.023   0.013  -0.006   0.010  -0.008  -0.004   0.002  -0.004
  1.493   2.357   0.866   0.032  -0.012   0.022   0.034  -0.022   0.026   0.013  -0.004   0.009  -0.008  -0.004   0.002  -0.004
  0.964   0.866   0.527  -0.005   0.003  -0.004  -0.005   0.004  -0.004  -0.012   0.011  -0.010  -0.008   0.003   0.000  -0.009
  0.030   0.032  -0.005   3.287  -0.009  -0.026   1.249  -0.011  -0.021   0.663   0.001  -0.013  -0.157  -0.073  -0.006   0.020
 -0.007  -0.012   0.003  -0.009   3.299  -0.019  -0.011   1.263  -0.015   0.001   0.662  -0.014   0.021  -0.005   0.153   0.108
  0.019   0.022  -0.004  -0.026  -0.019   3.277  -0.021  -0.015   1.249  -0.014  -0.013   0.652  -0.068   0.021   0.093  -0.107
  0.031   0.034  -0.005   1.249  -0.011  -0.021   1.211  -0.013  -0.017   0.706   0.001  -0.015  -0.159  -0.074  -0.006   0.020
 -0.016  -0.022   0.004  -0.011   1.263  -0.015  -0.013   1.227  -0.010   0.001   0.704  -0.015   0.021  -0.005   0.155   0.110
  0.023   0.026  -0.004  -0.021  -0.015   1.249  -0.017  -0.010   1.220  -0.015  -0.015   0.692  -0.069   0.021   0.094  -0.109
  0.013   0.013  -0.012   0.663   0.001  -0.014   0.706   0.001  -0.015   0.487   0.010  -0.017  -0.090  -0.037  -0.004   0.012
 -0.006  -0.004   0.011   0.001   0.662  -0.013   0.001   0.704  -0.015   0.010   0.474  -0.021   0.014  -0.006   0.087   0.059
  0.010   0.009  -0.010  -0.013  -0.014   0.652  -0.015  -0.015   0.692  -0.017  -0.021   0.456  -0.039   0.014   0.053  -0.060
 -0.008  -0.008  -0.008  -0.157   0.021  -0.068  -0.159   0.021  -0.069  -0.090   0.014  -0.039   0.054   0.010  -0.003   0.007
 -0.004  -0.004   0.003  -0.073  -0.005   0.021  -0.074  -0.005   0.021  -0.037  -0.006   0.014   0.010   0.028   0.001  -0.005
  0.002   0.002   0.000  -0.006   0.153   0.093  -0.006   0.155   0.094  -0.004   0.087   0.053  -0.003   0.001   0.058   0.006
 -0.004  -0.004  -0.009   0.020   0.108  -0.107   0.020   0.110  -0.109   0.012   0.059  -0.060   0.007  -0.005   0.006   0.045
  0.001   0.001  -0.005  -0.075  -0.016   0.105  -0.076  -0.016   0.107  -0.040  -0.009   0.059   0.003   0.007   0.008  -0.015
 -0.000  -0.000  -0.000  -0.009   0.001  -0.004  -0.008   0.001  -0.004  -0.004   0.001  -0.002   0.002   0.001  -0.000   0.000
 -0.000  -0.000  -0.000  -0.004  -0.000   0.001  -0.004  -0.000   0.001  -0.002  -0.000   0.001   0.001   0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.009   0.005  -0.000   0.008   0.005  -0.000   0.004   0.002  -0.000   0.000   0.002   0.000
 -0.000  -0.000  -0.000   0.001   0.006  -0.006   0.001   0.006  -0.006   0.001   0.003  -0.003   0.000  -0.000   0.000   0.002
  0.000   0.000  -0.000  -0.004  -0.001   0.006  -0.004  -0.001   0.006  -0.002  -0.000   0.003   0.000   0.000   0.000  -0.001
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0044: real time      0.0044
    FORNL :  cpu time      0.2071: real time      0.2076
    STRESS:  cpu time      2.5933: real time      2.5994
    FORCOR:  cpu time      0.4352: real time      0.4362
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   672.66669   672.66669   672.66669
  Ewald    -376.01126  -376.76102  -702.26652     0.69472    -0.11149     3.01243
  Hartree 18827.97705 18827.17880 18423.69299     0.66128     0.03737     2.35887
  E(xc)   -4094.57087 -4094.56258 -4094.32102     0.01093     0.00175    -0.00186
  Local  -34329.49252-34328.00688-33601.00941    -1.44732     0.06421    -5.34252
  n-local  1801.80228  1801.80086  1800.51478    -0.00892    -0.00370     0.02206
  augment  3908.83247  3908.87231  3909.39863     0.04121     0.00164    -0.00426
  Kinetic 13588.66238 13588.72733 13590.98020     0.04559    -0.03177    -0.04835
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.13378    -0.08450    -0.34365    -0.00251    -0.04200    -0.00363
  in kB      -0.08727    -0.05512    -0.22417    -0.00164    -0.02740    -0.00237
  external pressure =       -0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2456.17
      direct lattice vectors                 reciprocal lattice vectors
    13.778930914 -0.000110284  0.000155771     0.072574906  0.041907331 -0.000001922
    -6.889908537 11.931909070  0.000117014     0.000000671  0.083809273 -0.000000416
     0.000352718  0.000074159 14.939473239    -0.000000757 -0.000001093  0.066936764

  length of vectors
    13.778930915 13.778290667 14.939473243     0.083805379  0.083809273  0.066936764


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.208E+03 -.140E+03 0.157E+03   0.207E+03 0.139E+03 -.156E+03   0.525E+00 0.721E+00 -.435E+00
   0.225E+03 -.110E+03 0.157E+03   -.224E+03 0.110E+03 -.156E+03   -.906E+00 0.895E-01 -.440E+00
   -.178E+02 0.250E+03 0.157E+03   0.174E+02 -.249E+03 -.156E+03   0.377E+00 -.839E+00 -.427E+00
   -.225E+03 0.110E+03 -.157E+03   0.224E+03 -.110E+03 0.156E+03   0.881E+00 -.831E-01 0.422E+00
   0.178E+02 -.250E+03 -.157E+03   -.174E+02 0.249E+03 0.156E+03   -.377E+00 0.813E+00 0.430E+00
   0.208E+03 0.140E+03 -.157E+03   -.207E+03 -.139E+03 0.156E+03   -.522E+00 -.714E+00 0.429E+00
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 -----------------------------------------------------------------------------------------------
   0.461E-01 0.273E+00 -.144E+00   0.148E-11 -.114E-11 0.149E-11   -.650E-01 -.255E+00 0.134E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -3.75090     11.89874     13.40660         0.000777     -0.013900     -0.007045
     -1.54020      2.73467     13.40698         0.008303      0.003210     -0.005082
      5.29111      9.23017     13.40720        -0.003621      0.009445     -0.000760
      8.42998      9.19728      1.53313        -0.015860     -0.000412      0.005321
      1.59819      2.70175      1.53288         0.010294     -0.006424      0.017262
     10.64025      0.03330      1.53306        -0.000391      0.005878      0.003322
     -1.59859      5.25227      8.42718        -0.006033      0.019567     -0.007014
      3.13937      7.92118      8.42737        -0.005906     -0.011152     -0.008803
     10.02864      3.94381      3.44722        -0.007815     -0.004625     -0.007670
      5.29101      1.27537      3.44697        -0.004649      0.013459     -0.000319
      1.54056      5.21973     11.49260        -0.006503      0.003338     -0.002435
      8.43013      1.24211      6.51255        -0.009968     -0.001826     -0.008802
     -1.54098     10.68938      8.42682         0.009575      0.006357      0.003086
      5.34864      6.71229      3.44796         0.007853      0.001217     -0.015624
      1.59860     10.65641     11.49175        -0.002094     -0.005324      0.018269
     -3.13917      7.98809     11.49249         0.006080      0.011873     -0.002341
      8.48802      6.67905      6.51238         0.005650     -0.000106      0.012417
      3.75021      4.01071      6.51293         0.005274      0.011854     -0.003031
     -1.53293      2.73510      1.61011        -0.003122      0.003583      0.004137
     -1.53319     10.68998     11.56919        -0.001063      0.003647      0.002203
     -1.60227      5.25937     11.56879         0.005453     -0.004708      0.004768
      5.28594      1.28149      6.58864         0.002674     -0.004681     -0.002606
      5.28696      9.23694      1.61061         0.004301     -0.005425     -0.004317
      5.35604      6.71263      6.58998        -0.002132      0.000480      0.006101
     -3.13587      7.99459      8.35010        -0.006063     -0.004536     -0.001283
      3.75396      4.01736      3.37025         0.000397     -0.006269     -0.001740
      3.13540      7.91493     11.56950         0.001446      0.007030      0.001498
     10.02506      3.93726      6.58942        -0.004575      0.005637      0.000556
     -3.75416     11.89206      1.61001        -0.000274      0.009464     -0.002832
      1.53322      5.21871      8.35041         0.003971      0.004259     -0.005449
      1.60205     10.65011      8.35003         0.002754     -0.002377     -0.000514
      8.42271      1.24211      3.36988         0.003486      0.001991      0.002021
      8.42273      9.19673     13.33000         0.001938      0.004688     -0.003943
      8.49186      6.67283      3.37065        -0.000202     -0.003684      0.000596
     10.64416      0.03948     13.32989        -0.004416     -0.006748     -0.003202
      1.60257      2.69532     13.33054        -0.001835     -0.002404     -0.003550
     11.81252      1.28477      1.84340         0.004768     -0.000382     -0.010378
     -1.96651      9.23964     11.80162         0.009631      0.000235     -0.005676
     -0.12969      5.61000     11.80075         0.001855      0.007537     -0.007556
     -2.09750      6.89329      8.11752         0.006773     -0.000622      0.011539
      1.96781      6.66853      8.11744         0.000707      0.010299      0.012689
      6.75922      1.62989      6.82014         0.000070      0.007731     -0.007081
      4.79404     10.87149     13.09674         0.005429      0.002857      0.009140
      6.75970      9.58640      1.84334         0.003232      0.006421     -0.009582
     -4.92311     10.64692     13.09563        -0.003779      0.009571      0.009985
      8.85616      2.69250      3.13686        -0.008221     -0.004527      0.009678
      4.92163      5.26302      6.82420         0.003910     -0.008836     -0.011750
      4.79273      2.91622      3.13734         0.000546      0.013838      0.011059
      2.09597      9.01523     11.80180        -0.009192     -0.002641     -0.010059
      0.12951     10.30112      8.11708        -0.012986     -0.007627      0.010232
      8.98645      5.03831      6.82259        -0.004763     -0.003676     -0.012608
      0.13017      2.34477     13.09802        -0.008570     -0.007732      0.008480
      2.09733      1.06127      1.84318        -0.007820     -0.005263     -0.008292
      7.01898      6.32347      3.13884         0.002909     -0.008522      0.009722
     11.44485      3.68340      2.48867         0.009166      0.001710      0.009037
     -2.33447     11.63789     12.44803         0.008498      0.001837      0.013665
     -2.02150      4.09183     12.44839        -0.009381      0.003259      0.014835
     11.24664      4.15668      7.46805         0.003140     -0.013253      0.012230
      4.55606      7.66155      7.46876         0.002328      0.008719      0.016540
      4.86562      0.11378      7.46766        -0.008264      0.006264      0.013243
      4.35618      8.13504     12.44903         0.003315     -0.012346      0.011127
      4.86670      8.06881      2.48890        -0.009533      0.007105      0.011568
      4.35839      0.18007      2.48696        -0.005935     -0.018080      0.008296
     -4.35794      7.77549      7.47179         0.002241      0.006616     -0.012964
      2.02194      3.86359     12.45228         0.010909      0.000816     -0.016944
      2.53203      3.79774      2.49192         0.001932      0.009811     -0.011414
      2.53255     11.75116     12.45149         0.004876      0.011976     -0.008033
      8.91190      7.84016      2.49128         0.010582     -0.002395     -0.014202
      2.02292     11.81744      7.47126         0.011527      0.001453     -0.017669
      2.33368      4.27053      7.47112        -0.014020     -0.005776     -0.006531
     -4.55461      8.24866     12.45183        -0.011524     -0.008255     -0.011213
      9.22314      0.29425      2.49017        -0.009202     -0.002868     -0.006690
     -0.06388      2.87259      1.98136        -0.003112     -0.007919     -0.010245
     -0.06388     10.82817     11.93920        -0.004004     -0.011063     -0.006864
     -2.45642      6.46285     11.93878         0.010024     -0.006772     -0.006425
      0.06392      5.08302      7.97992         0.001331      0.002765      0.006329
      2.45492      9.44589      7.98028        -0.001478     -0.006940      0.003166
      4.43365      2.48586      6.95962         0.007900     -0.003068     -0.004199
      6.95349      9.05834     12.95988         0.003426      0.005999      0.006447
      4.43338     10.44050      1.98143         0.007480     -0.002158     -0.003859
      2.45690      1.49238     12.95926        -0.007779     -0.000271      0.008326
      9.34545      5.46905      3.00037        -0.009522     -0.000625      0.005311
      6.82553      6.84930      6.95939        -0.000769     -0.007571     -0.006429
      6.95318      1.10461      3.00016         0.014418      0.007699      0.008130
     -2.51947      9.33506      7.97886         0.005141     -0.006045      0.006469
      2.52039      6.57369     11.93951        -0.010925     -0.004243     -0.003061
      4.36979      5.35821      2.99938         0.005936     -0.006322      0.005456
     11.25879      1.38092     12.95955         0.008861      0.001961      0.003324
     -4.36987     10.55137      1.98129        -0.006285     -0.000845     -0.002123
      9.40852      2.59669      6.95988        -0.004190      0.001633     -0.001662
     -1.75512      3.12030      0.14738        -0.006326      0.007462      0.001109
     -1.75630     11.07537     10.10667        -0.005160      0.009072     -0.006662
     -1.82456      4.87224     10.10657        -0.009889     -0.008304      0.005173
      3.58079      7.91514     10.10711         0.014930     -0.000427     -0.002431
      5.06242      0.89602      5.12610        -0.007446     -0.010297      0.010738
      5.06448      8.85216      0.14782        -0.006218     -0.010994      0.001583
     -3.31095     11.89138      0.14690         0.014129     -0.000895      0.001167
     10.46981      3.93662      5.12672         0.013200      0.001450      0.008563
      5.13287      7.09758      5.12744        -0.008017      0.009193      0.003046
     -3.58075      7.99555      9.81279        -0.009968     -0.000452     -0.003802
      1.75572      4.83293      9.81295         0.006889     -0.010147     -0.001035
      3.30943      4.01816      4.83306        -0.009523     -0.001244     -0.003215
     10.20006      0.03915     14.79272        -0.014032     -0.000325     -0.004628
      8.64579      8.81285     14.79284         0.006264     -0.012538     -0.001062
      8.64621      0.85675      4.83251         0.006287     -0.008645     -0.004700
      1.82501     11.03591      9.81229         0.005765      0.012119      0.003384
      1.82488      3.08081     14.79313         0.008427      0.010314     -0.008957
      8.71531      7.05872      4.83303         0.005379      0.010813     -0.003978
 -----------------------------------------------------------------------------------
    total drift:                               -0.018865      0.018508     -0.010054


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -996.21272948 eV

  energy  without entropy=     -996.21272948  energy(sigma->0) =     -996.21272948
 
 d Force = 0.8593543E-03[ 0.562E-03, 0.116E-02]  d Energy = 0.9323664E-03-0.730E-04
 d Force =-0.1938626E+01[-0.193E+01,-0.194E+01]  d Ewald  =-0.1931703E+01-0.692E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.4751: real time      1.4786


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.13378     -0.00271     -0.00363
     -0.00251     -0.08450     -0.04200
     -0.00363     -0.04200     -0.34365
  FORCES: max atom, RMS     0.021643    0.013181
  FORCE total and by dimension    0.136980    0.019567
  Stress total and by dimension    0.383021    0.343655
 Conjugate gradient step on ions:
 trial-energy change:   -0.000932  1 .order   -0.000862   -0.001166   -0.000559
  (g-gl).g = 0.332E-02      g.g   = 0.336E-02  gl.gl    = 0.399E-02
 g(Force)  = 0.317E-02   g(Stress)= 0.186E-03 ortho     = 0.197E-03
 gamma     =   0.83252
 trial     =   0.33097
 opt step  =   0.48264  (harmonic =   0.63592) maximal distance =0.00163056
 next E    =  -996.212864   (d E  =  -0.00107)


--------------------------------------------------------------------------------------------------------


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    290.6787: real time    291.4403
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    55045. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6743. kBytes
   fftplans  :       1699. kBytes
   grid      :       6447. kBytes
   one-center:        139. kBytes
   wavefun   :      10017. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2640.188
                            User time (sec):     2605.115
                          System time (sec):       35.073
                         Elapsed time (sec):     2648.065
  
                   Maximum memory used (kb):      355676.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      3743753
                          Major page faults:            0
                 Voluntary context switches:        50528
