 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 14 2020 10:46:59) complex          
  
 executed on     Xeon24Intel2019b date 2021.03.17  05:08:37
 running on   24 total cores
 distrk:  each k-point on   24 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  24 cores,    1 groups


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


 INCAR:
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE Mn 06Sep2000                  
 POTCAR:    PAW_PBE H 15Jun2001                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           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   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default,   NCORE=1            might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 


 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have switched on vdW-DFT.                                          |
|      This routine was written and supplied by Jiri Klimes.                  |
|      We recommed that you carefully read and cite the following             |
|      publication                                                            |
|      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 C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Mn 06Sep2000                  
   VRHFIN =Mn: d6 s1                                                            
   LEXCH  = PE                                                                  
   EATOM  =   416.7541 eV,   30.6306 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mn 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   54.938; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)           
   ENMAX  =  269.864; ENMIN  =  202.398 eV                                      
   RCLOC  =    1.725    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  500.711                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.343    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.338    radius for radial grids                                 
   RDEPT  =    1.911    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6424.8288   2.0000                                         
     2  0  0.50      -739.1154   2.0000                                         
     2  1  1.50      -625.3949   6.0000                                         
     3  0  0.50       -81.6100   2.0000                                         
     3  1  1.50       -50.4667   6.0000                                         
     3  2  2.50        -3.3745   6.0000                                         
     4  0  0.50        -4.1331   1.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -3.3744664     23  2.300                                             
     2     -4.7350490     23  2.300                                             
     0     -4.1331408     23  2.300                                             
     0      7.6656614     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     20.4087390     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges 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
  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
    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 H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 25.13
 optimisation between [QCUT,QGAM] = [ 12.32, 24.88] = [ 42.47,173.37] 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    12.315   115.676    0.19E-03    0.80E-05    0.34E-06
   0      9    12.315    87.132    0.19E-03    0.82E-05    0.34E-06
   1      8    12.315     4.429    0.18E-03    0.13E-03    0.22E-06
   1      8    12.315     2.733    0.14E-03    0.10E-03    0.18E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 25.13
 optimisation between [QCUT,QGAM] = [ 12.32, 24.88] = [ 42.47,173.37] 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    12.315    79.467    0.60E-04    0.26E-05    0.59E-06
   0     10    12.315    66.151    0.59E-04    0.23E-05    0.59E-06
   1     10    12.315    22.077    0.13E-03    0.23E-03    0.74E-06
   1     10    12.315    15.894    0.13E-03    0.24E-03    0.75E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 16.25
 optimisation between [QCUT,QGAM] = [ 12.51, 25.03] = [ 43.85,175.40] 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) 
   2      9    12.514   110.144    0.13E-03    0.42E-03    0.62E-06
   2      9    12.514   103.200    0.13E-03    0.42E-03    0.62E-06
   0     10    12.514    68.437    0.16E-03    0.63E-04    0.93E-07
   0     10    12.514    33.971    0.15E-03    0.57E-04    0.83E-07
   1     10    12.514    17.065    0.81E-04    0.11E-03    0.22E-06
   1     10    12.514    12.540    0.67E-04    0.84E-04    0.18E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [ 12.31, 24.97] = [ 42.46,174.58] Ry 
 Optimized for a Real-space Cutoff    1.13 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    12.313    19.460    0.10E-03    0.25E-03    0.27E-06
   0      8    12.313    12.209    0.92E-04    0.23E-03    0.26E-06
   1      8    12.313     4.655    0.24E-03    0.28E-03    0.15E-06

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You enforced a specific xc-type in the INCAR file,                     |
|      a different type was found on the POTCAR file                          |
|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0057 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  2       EATOM= -264.5486
 kinetic energy error for atom=    0.0103 (will be added to EATOM!!)
  PAW_PBE Mn 06Sep2000                  :
 energy of atom  3       EATOM= -416.7541
 kinetic energy error for atom=    0.0016 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  4       EATOM=  -12.4884
 kinetic energy error for atom=    0.0004 (will be added to EATOM!!)
 
 
 POSCAR:  C  N Mn  H                             
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =       17
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 3.2, (02/03/18)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Conjugate-Gradient optimizer
 CHAIN: Read ICHAIN            0
 
 POSCAR:  C  N Mn  H                             
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.395  0.062  0.500-   2 1.42  17 1.42  13 1.43
   2  0.355  0.187  0.500-   1 1.42   3 1.44   4 1.44
   3  0.398  0.312  0.500-   6 1.43  19 1.43   2 1.44
   4  0.270  0.187  0.500-   5 1.41  10 1.42   2 1.44
   5  0.231  0.312  0.500-  37 1.09   4 1.41  14 1.42
   6  0.357  0.437  0.500-   3 1.43   7 1.43  14 1.45
   7  0.400  0.561  0.500-   6 1.43   8 1.44  25 1.45
   8  0.357  0.685  0.500-  11 1.42   7 1.44  15 1.45
   9  0.231  0.810  0.500-  35 1.09  12 1.42  15 1.42
  10  0.230  0.061  0.500-  38 1.09  12 1.42   4 1.42
  11  0.396  0.812  0.500-   8 1.42  29 1.43  13 1.43
  12  0.270  0.936  0.500-   9 1.42  10 1.42  13 1.44
  13  0.354  0.936  0.500-   1 1.43  11 1.43  12 1.44
  14  0.272  0.437  0.500-  16 1.41   5 1.42   6 1.45
  15  0.272  0.685  0.500-  16 1.41   9 1.42   8 1.45
  16  0.232  0.561  0.500-  36 1.08  15 1.41  14 1.41
  17  0.479  0.063  0.500-  30 1.42  18 1.42   1 1.42
  18  0.522  0.185  0.500-  17 1.42  19 1.42  21 1.44
  19  0.482  0.311  0.500-  18 1.42   3 1.43  24 1.44
  20  0.645  0.061  0.500-  42 1.08  21 1.38  28 1.39
  21  0.606  0.183  0.500-  20 1.38  22 1.42  18 1.44
  22  0.647  0.307  0.500-  31 1.38  23 1.41  21 1.42
  23  0.730  0.312  0.500-  41 1.08  33 1.34  22 1.41
  24  0.527  0.434  0.500-  31 1.36  19 1.44  25 1.45
  25  0.485  0.561  0.500-  26 1.44   7 1.45  24 1.45
  26  0.524  0.691  0.500-  32 1.37  29 1.43  25 1.44
  27  0.641  0.819  0.500-  40 1.09  32 1.33  28 1.39  34 2.60
  28  0.603  0.941  0.500-  27 1.39  20 1.39  30 1.42
  29  0.480  0.813  0.500-  30 1.42  11 1.43  26 1.43
  30  0.519  0.938  0.500-  17 1.42  29 1.42  28 1.42
  31  0.607  0.428  0.500-  24 1.36  22 1.38  34 2.08
  32  0.604  0.701  0.500-  27 1.33  26 1.37  34 1.98
  33  0.770  0.428  0.500-  39 1.01  23 1.34  34 1.94
  34  0.694  0.574  0.501-  33 1.94  32 1.98  31 2.08  27 2.60
  35  0.167  0.808  0.500-   9 1.09
  36  0.168  0.560  0.500-  16 1.08
  37  0.167  0.314  0.500-   5 1.09
  38  0.166  0.061  0.500-  10 1.09
  39  0.829  0.419  0.500-  33 1.01
  40  0.705  0.818  0.500-  27 1.09
  41  0.764  0.220  0.500-  23 1.08
  42  0.708  0.054  0.500-  20 1.08
 
  LATTYP: Found a triclinic cell.
 ALAT       =    30.1407942359
 B/A-ratio  =     0.3304493574
 C/A-ratio  =     0.4929330728
 COS(alpha) =     0.0000134937
 COS(beta)  =     0.4933615393
 COS(gamma) =     0.6620294395
  
  Lattice vectors:
  
 A1 = ( -17.0329365239,  19.9371687638, -14.8612197423)
 A2 = (  -0.0099783095,   9.9600010878,   0.0000870472)
 A3 = (  -0.0075518921,   0.0003227648, -14.8573923963)


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 magnetic 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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      5 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.333333 -0.000000  0.000000      2.000000
 -0.000000  0.333333 -0.000000      2.000000
  0.333333  0.333333 -0.000000      2.000000
 -0.333333  0.333333 -0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.019602  0.000020 -0.000010      2.000000
  0.000033  0.033467  0.000001      2.000000
  0.019635  0.033487 -0.000009      2.000000
 -0.019568  0.033448  0.000011      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      5   k-points in BZ     NKDIM =      5   number of bands    NBANDS=    118
   number of dos      NEDOS =    301   number of ions     NIONS =     42
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =   5504   max aug-charges    IRDMAX=  19833
   dimension x,y,z NGX =   140 NGY =   80 NGZ =  120
   dimension x,y,z NGXF=   280 NGYF=  160 NGZF=  240
   support grid    NGXF=   280 NGYF=  160 NGZF=  240
   ions per type =              30   3   1   8
   NGX,Y,Z   is equivalent  to a cutoff of  13.69, 13.35, 13.43 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  27.37, 26.71, 26.85 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  N Mn  H                             

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    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
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  600.0 eV  44.10 Ry    6.64 a.u.  33.96 19.89 29.67*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    250;   NELMIN=  4; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-04   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     =    4 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00025  -0.00025  -0.00025  -0.00025
 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =      5    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      5    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   =      0    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  = 0.1000    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 =****** mass=  -0.661E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01 14.00 54.94  1.00
  Ionic Valenz
   ZVAL   =   4.00  5.00  7.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     150.0000    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
   ISMEAR =    -1;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    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     =   0.02;   BMIX     =  1.00
     AMIX_MAG =   0.08;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= 200

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.21E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      59.92       404.33
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.639502  1.208484  5.564285  0.408963
  Thomas-Fermi vector in A             =   1.705199
 
 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       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 Exchange correlation treatment:
   GGA     =    BF    GGA type
   LEXCH   =    17    internal setting for exchange type
   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
   Zab_VDW    =******    correlation parameter
   PARAM1     =0.1234
   PARAM2     =1.0000
   PARAM3     =0.0000
   -- rVV10 --
   BPARAM     = 6.3000
   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
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser 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
 
 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

 Solvation model:
   LSOL    =     T         switch on solvation model
   EB_K    = 80.000000     relative permittivity of the bulk solvent
   SIGMA_K =  0.600000     width of the dielectric cavity
   NC_K    =  0.002500     cutoff charge density
   TAU     =  0.000525     cavity surface tension
   LAMBDA_D_K    =**********     Debye length in Angstroms
   LRHOB     =     F     write boundcharge  density
   LRHOION     =     F     write ioniccharge density



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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.0200 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           43
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Fermi-smearing in eV        SIGMA  =   0.10


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


  energy-cutoff  :      600.00
  volume of cell :     2516.45
      direct lattice vectors                 reciprocal lattice vectors
    17.005428013 -0.016843823  0.004001440     0.058804819  0.000058913 -0.000029889
    -0.009978310  9.960001088  0.000087047     0.000099447  0.100401695  0.000002131
     0.007551892 -0.000322765 14.857392396    -0.000015838 -0.000000604  0.067306570

  length of vectors
    17.005436825  9.960006086 14.857394319     0.058804856  0.100401744  0.067306572


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2516.45
      direct lattice vectors                 reciprocal lattice vectors
    17.005428013 -0.016843823  0.004001440     0.058804819  0.000058913 -0.000029889
    -0.009978310  9.960001088  0.000087047     0.000099447  0.100401695  0.000002131
     0.007551892 -0.000322765 14.857392396    -0.000015838 -0.000000604  0.067306570

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.111
   0.01960161  0.00001964 -0.00000996       0.222
   0.00003315  0.03346723  0.00000071       0.222
   0.01963476  0.03348687 -0.00000925       0.222
  -0.01956846  0.03344759  0.00001067       0.222
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.111
   0.33333333 -0.00000000  0.00000000       0.222
  -0.00000000  0.33333333 -0.00000000       0.222
   0.33333333  0.33333333 -0.00000000       0.222
  -0.33333333  0.33333333 -0.00000000       0.222
 
 position of ions in fractional coordinates (direct lattice) 
   0.39512054  0.06200211  0.49991673
   0.35493334  0.18696104  0.49990441
   0.39752612  0.31156293  0.49991079
   0.26996991  0.18661647  0.49989678
   0.23128769  0.31211078  0.49990006
   0.35712808  0.43697354  0.49991374
   0.39995466  0.56105739  0.49992489
   0.35669578  0.68531683  0.49991757
   0.23107282  0.80973362  0.49990714
   0.23010604  0.06121213  0.49989258
   0.39598345  0.81155710  0.49992356
   0.26965519  0.93583889  0.49990360
   0.35443767  0.93625902  0.49991478
   0.27198187  0.43658376  0.49990735
   0.27154149  0.68513545  0.49991255
   0.23173471  0.56053499  0.49991254
   0.47880468  0.06252866  0.49994011
   0.52159840  0.18530956  0.49994737
   0.48159851  0.31062688  0.49993121
   0.64496713  0.06098051  0.50001115
   0.60605393  0.18267930  0.49997284
   0.64714593  0.30743369  0.49998283
   0.73019650  0.31190629  0.49995466
   0.52660353  0.43383239  0.49997074
   0.48524238  0.56134710  0.49994737
   0.52378271  0.69061936  0.49993531
   0.64129439  0.81908240  0.49994319
   0.60270667  0.94147134  0.49998896
   0.47985427  0.81300266  0.49993623
   0.51935878  0.93839918  0.49995557
   0.60677023  0.42769392  0.50004917
   0.60428180  0.70138309  0.49990301
   0.76961207  0.42820770  0.49996906
   0.69392723  0.57430410  0.50052010
   0.16726783  0.80764833  0.49990464
   0.16794619  0.55988504  0.49991489
   0.16749154  0.31378685  0.49989749
   0.16629186  0.06132641  0.49988916
   0.82870750  0.41893606  0.49995069
   0.70520221  0.81833957  0.49991999
   0.76362065  0.21983391  0.49991781
   0.70825432  0.05446370  0.50005234
 
 position of ions in cartesian coordinates  (Angst):
   6.72235052  0.61072438  7.42904553
   6.03770300  1.85599241  7.42871245
   6.76076817  3.09630995  7.42898851
   4.59286687  1.85399161  7.42825918
   3.93380707  3.10456659  7.42816400
   6.07253089  4.34608020  7.42888170
   6.79957721  5.58123411  7.42922944
   6.06270146  6.81958693  7.42895851
   3.92518771  8.06089425  7.42831168
   3.91621605  0.60563563  7.42802637
   6.72954537  8.07627832  7.42921566
   4.58003913  9.31625297  7.42842449
   6.02179732  9.31900941  7.42892980
   4.62458705  4.34363220  7.42844604
   4.61461802  6.81921463  7.42854312
   3.93892999  5.57886443  7.42837288
   8.14543002  0.61455925  7.42972778
   8.87193051  1.83673635  7.43001751
   8.19046472  3.08557072  7.42962821
  10.97110973  0.59634081  7.43144792
  10.30815946  1.80911643  7.43073360
  11.00570168  3.05097807  7.43105741
  12.41796730  3.09412634  7.43097159
   8.95456526  4.31193965  7.43040634
   8.24992860  5.58268299  7.42990486
   8.90403339  6.86958568  7.42989115
  10.90108798  8.14709842  7.43048950
  10.24366645  9.36674229  7.43102589
   8.15579028  8.08926340  7.42973963
   8.82633031  9.33754749  7.43019601
  10.31789621  4.24945019  7.43189185
  10.27284717  6.97543657  7.42973421
  13.08708562  4.25182459  7.43135328
  11.79857881  5.70821951  7.43925021
   2.84017733  8.04119949  7.42801898
   2.85418538  5.57346542  7.42815251
   2.84890943  3.12233481  7.42787071
   2.83102751  0.60784877  7.42772008
  14.09212106  4.15848363  7.43131611
  11.98787512  8.13862339  7.43040052
  12.98727782  2.17652230  7.43054973
  12.04740072  0.53036740  7.43231262
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   83997
 k-point  2 :   0.3333-0.0000 0.0000  plane waves:   83976
 k-point  3 :  -0.0000 0.3333-0.0000  plane waves:   83948
 k-point  4 :   0.3333 0.3333-0.0000  plane waves:   83987
 k-point  5 :  -0.3333 0.3333-0.0000  plane waves:   83998

 maximum and minimum number of plane-waves per node :      3518     3445

 maximum number of plane-waves:     83998
 maximum index in each direction: 
   IXMAX=   34   IYMAX=   19   IZMAX=   29
   IXMIN=  -34   IYMIN=  -20   IZMIN=  -29


 real space projection operators:
  total allocation   :       9070.77 KBytes
  max/ min on nodes  :        416.29        345.49


 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   167673. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       4382. kBytes
   fftplans  :      17171. kBytes
   grid      :      49167. kBytes
   one-center:         62. kBytes
   wavefun   :      66891. kBytes
 
     INWAV:  cpu time    4.5501: real time    4.5581
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 67   NGY = 39   NGZ = 59
  (NGX  =280   NGY  =160   NGZ  =240)
  gives a total of 154167 points

 initial charge density was supplied:
 number of electron     150.0000012 magnetization       5.2457020
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator          356
 Maximum index for augmentation-charges          838 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.130
 Maximum number of real-space cells 2x 4x 3
 Maximum number of reciprocal cells 3x 2x 3

    FEWALD:  cpu time    0.0022: real time    0.0026


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


vdW kernel read from vdw_kernel.bindat
  0.0000  0.2424  0.5071  0.7962  1.1119  1.4567  1.8333  2.2446  2.6937  3.1842
  3.7199  4.3049  4.9438  5.6415  6.4036  7.2358  8.1446  9.1372 10.2212 11.4050
 12.6979 14.1099 15.6519 17.3360 19.1751 21.1837 23.3773 25.7729 28.3892 31.2465
 34.3669 37.7748 41.4965 45.5611 50.0000
 
    POTLOK:  cpu time   31.0452: real time   31.0766
    SETDIJ:  cpu time    0.7956: real time    0.7970
     EDDAV:  cpu time   11.7818: real time   11.7915
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.8275: real time    0.8277
    MIXING:  cpu time    0.0151: real time    0.0156
    --------------------------------------------
      LOOP:  cpu time   44.4660: real time   44.5091

 eigenvalue-minimisations  :  1836
 total energy-change (2. order) :-0.2896528E+03  (-0.3296823E-06)
 number of electron     150.0000012 magnetization       5.2456981
 augmentation part        7.0469607 magnetization       2.9856922

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000005      0.000000     -0.010488 electrons x Angstroem
 Tr[quadrupol]     -7016.985880

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction            0.000004 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57041E-03    rms(broyden)= 0.57039E-03
  rms(prec ) = 0.59422E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.44064118
  Ewald energy   TEWEN  =     14806.91212281
  -Hartree energ DENC   =    -19713.83093560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       495.75830413
  PAW double counting   =     15255.01608278   -15273.79701191
  entropy T*S    EENTRO =        -0.17610451
  eigenvalues    EBANDS =     -1749.92046432
  atomic energy  EATOM  =      5827.88310941
  Solvation  Ediel_sol  =        16.06143566
  ---------------------------------------------------
  free energy    TOTEN  =      -289.65282037 eV

  energy without entropy =     -289.47671586  energy(sigma->0) =     -289.56476811


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




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


    POTLOK:  cpu time   21.8254: real time   21.8722
    SETDIJ:  cpu time    0.7951: real time    0.7955
    EDDIAG:  cpu time    2.4509: real time    2.4534
  RMM-DIIS:  cpu time    6.7484: real time    6.7550
    ORTHCH:  cpu time    0.1852: real time    0.1852
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.8283: real time    0.8288
    MIXING:  cpu time    0.0155: real time    0.0155
    --------------------------------------------
      LOOP:  cpu time   32.8493: real time   32.9062

 eigenvalue-minimisations  :  1379
 total energy-change (2. order) :-0.5133361E-05  (-0.9895519E-07)
 number of electron     150.0000012 magnetization       5.2456900
 augmentation part        7.0469702 magnetization       2.9857400

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000005      0.000000     -0.010472 electrons x Angstroem
 Tr[quadrupol]     -7016.985877

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction            0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54126E-03    rms(broyden)= 0.54126E-03
  rms(prec ) = 0.55914E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9140
  1.9140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.44063690
  Ewald energy   TEWEN  =     14806.91212281
  -Hartree energ DENC   =    -19713.83237165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       495.75831409
  PAW double counting   =     15255.02225004   -15273.80317908
  entropy T*S    EENTRO =        -0.17610727
  eigenvalues    EBANDS =     -1749.91978241
  atomic energy  EATOM  =      5827.88310941
  Solvation  Ediel_sol  =        16.06218167
  ---------------------------------------------------
  free energy    TOTEN  =      -289.65282550 eV

  energy without entropy =     -289.47671823  energy(sigma->0) =     -289.56477187


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




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


    POTLOK:  cpu time   22.1840: real time   22.2041
    SETDIJ:  cpu time    0.7947: real time    0.7962
    EDDIAG:  cpu time    2.4508: real time    2.4533
  RMM-DIIS:  cpu time    5.8658: real time    5.8703
    ORTHCH:  cpu time    0.1851: real time    0.1851
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.8282: real time    0.8286
    MIXING:  cpu time    0.0158: real time    0.0159
    --------------------------------------------
      LOOP:  cpu time   32.3251: real time   32.3541

 eigenvalue-minimisations  :  1129
 total energy-change (2. order) :-0.1592429E-05  (-0.3458275E-07)
 number of electron     150.0000012 magnetization       5.2456644
 augmentation part        7.0469674 magnetization       2.9857458

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000005      0.000000     -0.010447 electrons x Angstroem
 Tr[quadrupol]     -7016.985868

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction            0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50164E-03    rms(broyden)= 0.50164E-03
  rms(prec ) = 0.51129E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4281
  0.7654  6.0908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.44063690
  Ewald energy   TEWEN  =     14806.91212281
  -Hartree energ DENC   =    -19713.83371187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       495.75831664
  PAW double counting   =     15255.03323619   -15273.81416968
  entropy T*S    EENTRO =        -0.17610798
  eigenvalues    EBANDS =     -1749.91902575
  atomic energy  EATOM  =      5827.88310941
  Solvation  Ediel_sol  =        16.06276624
  ---------------------------------------------------
  free energy    TOTEN  =      -289.65282709 eV

  energy without entropy =     -289.47671912  energy(sigma->0) =     -289.56477311


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




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


    POTLOK:  cpu time   22.9722: real time   22.9996
    SETDIJ:  cpu time    0.7949: real time    0.7973
    EDDIAG:  cpu time    2.4514: real time    2.4533
  RMM-DIIS:  cpu time    6.5925: real time    6.5971
    ORTHCH:  cpu time    0.1849: real time    0.1852
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time   32.9966: real time   33.0331

 eigenvalue-minimisations  :  1321
 total energy-change (2. order) :-0.4676040E-05  (-0.1035044E-06)
 number of electron     150.0000012 magnetization       5.2456644
 augmentation part        7.0469674 magnetization       2.9857458

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000005      0.000000     -0.010382 electrons x Angstroem
 Tr[quadrupol]     -7016.985840

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction            0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.44063690
  Ewald energy   TEWEN  =     14806.91212281
  -Hartree energ DENC   =    -19713.83633944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       495.75831566
  PAW double counting   =     15255.06659394   -15273.84753931
  entropy T*S    EENTRO =        -0.17610692
  eigenvalues    EBANDS =     -1749.91745645
  atomic energy  EATOM  =      5827.88310941
  Solvation  Ediel_sol  =        16.06383163
  ---------------------------------------------------
  free energy    TOTEN  =      -289.65283177 eV

  energy without entropy =     -289.47672485  energy(sigma->0) =     -289.56477831


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.7089  1.0210  0.5201
  (the norm of the test charge is              1.0000)
       1 -58.6001       2 -58.4965       3 -58.6065       4 -58.4157       5 -57.9444
       6 -58.3641       7 -58.6779       8 -58.4790       9 -57.9750      10 -57.9628
      11 -58.6346      12 -58.4209      13 -58.4783      14 -58.3829      15 -58.4058
      16 -57.8936      17 -58.6590      18 -58.7971      19 -58.6399      20 -58.1839
      21 -58.6882      22 -58.8759      23 -59.0044      24 -59.3668      25 -58.6090
      26 -59.4415      27 -59.4082      28 -58.6571      29 -58.7894      30 -58.7991
      31 -72.9284      32 -73.7010      33 -72.7931      34 -53.2376      35 -41.9840
      36 -41.9626      37 -41.9739      38 -41.9762      39 -43.5616      40 -42.9224
      41 -42.5231      42 -42.3903
 
 
 
 E-fermi :  -2.6226     XC(G=0):  -2.1856     alpha+bet : -1.4534


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.4906      1.00000
      2     -22.8377      1.00000
      3     -21.8056      1.00000
      4     -21.4980      1.00000
      5     -21.1405      1.00000
      6     -20.6787      1.00000
      7     -20.3606      1.00000
      8     -20.0410      1.00000
      9     -19.3609      1.00000
     10     -18.9219      1.00000
     11     -18.7305      1.00000
     12     -18.3526      1.00000
     13     -17.9008      1.00000
     14     -17.5454      1.00000
     15     -17.4902      1.00000
     16     -17.2237      1.00000
     17     -16.3489      1.00000
     18     -16.0862      1.00000
     19     -15.7453      1.00000
     20     -15.2662      1.00000
     21     -15.0481      1.00000
     22     -14.5149      1.00000
     23     -14.3426      1.00000
     24     -14.0072      1.00000
     25     -13.5302      1.00000
     26     -13.0315      1.00000
     27     -12.7325      1.00000
     28     -12.5568      1.00000
     29     -12.2226      1.00000
     30     -12.1924      1.00000
     31     -11.7625      1.00000
     32     -11.3837      1.00000
     33     -11.2873      1.00000
     34     -11.1157      1.00000
     35     -10.9780      1.00000
     36     -10.8043      1.00000
     37     -10.3348      1.00000
     38     -10.2868      1.00000
     39     -10.1779      1.00000
     40      -9.9457      1.00000
     41      -9.8511      1.00000
     42      -9.8307      1.00000
     43      -9.4803      1.00000
     44      -9.4432      1.00000
     45      -9.2857      1.00000
     46      -9.2481      1.00000
     47      -9.1441      1.00000
     48      -9.0626      1.00000
     49      -8.8399      1.00000
     50      -8.6505      1.00000
     51      -8.5216      1.00000
     52      -8.3757      1.00000
     53      -8.2601      1.00000
     54      -7.9525      1.00000
     55      -7.9324      1.00000
     56      -7.8628      1.00000
     57      -7.7403      1.00000
     58      -7.6935      1.00000
     59      -7.4172      1.00000
     60      -7.4051      1.00000
     61      -6.9115      1.00000
     62      -6.6911      1.00000
     63      -6.4759      1.00000
     64      -6.4069      1.00000
     65      -6.3581      1.00000
     66      -6.1909      1.00000
     67      -6.0925      1.00000
     68      -5.6689      1.00000
     69      -5.5882      1.00000
     70      -5.4535      1.00000
     71      -5.4121      1.00000
     72      -5.2603      1.00000
     73      -5.1622      1.00000
     74      -4.8665      1.00000
     75      -4.4870      1.00000
     76      -3.1885      0.99652
     77      -3.0163      0.98085
     78      -2.5663      0.36270
     79      -1.5728      0.00003
     80      -1.1884      0.00000
     81      -0.8348      0.00000
     82      -0.6647      0.00000
     83      -0.4369      0.00000
     84      -0.1781      0.00000
     85      -0.0120      0.00000
     86       0.1064      0.00000
     87       0.1752      0.00000
     88       0.4087      0.00000
     89       0.6630      0.00000
     90       0.8346      0.00000
     91       0.9204      0.00000
     92       1.1364      0.00000
     93       1.2813      0.00000
     94       1.3536      0.00000
     95       1.3916      0.00000
     96       1.4057      0.00000
     97       1.4739      0.00000
     98       1.6670      0.00000
     99       1.7129      0.00000
    100       1.7560      0.00000
    101       1.8645      0.00000
    102       1.9008      0.00000
    103       2.0159      0.00000
    104       2.0228      0.00000
    105       2.0415      0.00000
    106       2.1126      0.00000
    107       2.2488      0.00000
    108       2.4872      0.00000
    109       2.5544      0.00000
    110       2.6178      0.00000
    111       2.6856      0.00000
    112       2.6941      0.00000
    113       2.7945      0.00000
    114       2.8772      0.00000
    115       2.8937      0.00000
    116       2.9136      0.00000
    117       2.9323      0.00000
    118       3.0402      0.00000

 k-point     2 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.4906      1.00000
      2     -22.8377      1.00000
      3     -21.8056      1.00000
      4     -21.4980      1.00000
      5     -21.1405      1.00000
      6     -20.6786      1.00000
      7     -20.3606      1.00000
      8     -20.0410      1.00000
      9     -19.3609      1.00000
     10     -18.9219      1.00000
     11     -18.7305      1.00000
     12     -18.3526      1.00000
     13     -17.9008      1.00000
     14     -17.5454      1.00000
     15     -17.4902      1.00000
     16     -17.2237      1.00000
     17     -16.3489      1.00000
     18     -16.0862      1.00000
     19     -15.7453      1.00000
     20     -15.2662      1.00000
     21     -15.0481      1.00000
     22     -14.5149      1.00000
     23     -14.3426      1.00000
     24     -14.0072      1.00000
     25     -13.5302      1.00000
     26     -13.0315      1.00000
     27     -12.7325      1.00000
     28     -12.5568      1.00000
     29     -12.2226      1.00000
     30     -12.1924      1.00000
     31     -11.7626      1.00000
     32     -11.3837      1.00000
     33     -11.2873      1.00000
     34     -11.1156      1.00000
     35     -10.9780      1.00000
     36     -10.8044      1.00000
     37     -10.3348      1.00000
     38     -10.2868      1.00000
     39     -10.1779      1.00000
     40      -9.9457      1.00000
     41      -9.8512      1.00000
     42      -9.8307      1.00000
     43      -9.4803      1.00000
     44      -9.4432      1.00000
     45      -9.2857      1.00000
     46      -9.2480      1.00000
     47      -9.1441      1.00000
     48      -9.0626      1.00000
     49      -8.8399      1.00000
     50      -8.6505      1.00000
     51      -8.5216      1.00000
     52      -8.3757      1.00000
     53      -8.2601      1.00000
     54      -7.9525      1.00000
     55      -7.9324      1.00000
     56      -7.8628      1.00000
     57      -7.7403      1.00000
     58      -7.6936      1.00000
     59      -7.4172      1.00000
     60      -7.4050      1.00000
     61      -6.9115      1.00000
     62      -6.6911      1.00000
     63      -6.4758      1.00000
     64      -6.4069      1.00000
     65      -6.3581      1.00000
     66      -6.1909      1.00000
     67      -6.0925      1.00000
     68      -5.6689      1.00000
     69      -5.5882      1.00000
     70      -5.4535      1.00000
     71      -5.4121      1.00000
     72      -5.2603      1.00000
     73      -5.1622      1.00000
     74      -4.8665      1.00000
     75      -4.4870      1.00000
     76      -3.1885      0.99652
     77      -3.0163      0.98085
     78      -2.5664      0.36300
     79      -1.5728      0.00003
     80      -1.1884      0.00000
     81      -0.8344      0.00000
     82      -0.6647      0.00000
     83      -0.4369      0.00000
     84      -0.1464      0.00000
     85      -0.0073      0.00000
     86       0.0546      0.00000
     87       0.1069      0.00000
     88       0.5835      0.00000
     89       0.6556      0.00000
     90       0.7946      0.00000
     91       0.9205      0.00000
     92       1.1121      0.00000
     93       1.1546      0.00000
     94       1.3186      0.00000
     95       1.4034      0.00000
     96       1.4817      0.00000
     97       1.5129      0.00000
     98       1.5730      0.00000
     99       1.6969      0.00000
    100       1.8136      0.00000
    101       1.8850      0.00000
    102       1.9806      0.00000
    103       2.0107      0.00000
    104       2.1109      0.00000
    105       2.1287      0.00000
    106       2.1757      0.00000
    107       2.3173      0.00000
    108       2.3512      0.00000
    109       2.4206      0.00000
    110       2.5193      0.00000
    111       2.5415      0.00000
    112       2.6129      0.00000
    113       2.7225      0.00000
    114       2.8757      0.00000
    115       2.9715      0.00000
    116       2.9833      0.00000
    117       3.0460      0.00000
    118       3.0510      0.00000

 k-point     3 :      -0.0000    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -23.4770      1.00000
      2     -22.8723      1.00000
      3     -21.7386      1.00000
      4     -21.5317      1.00000
      5     -21.2169      1.00000
      6     -20.7614      1.00000
      7     -20.0071      1.00000
      8     -19.8751      1.00000
      9     -19.5381      1.00000
     10     -19.2739      1.00000
     11     -18.6600      1.00000
     12     -18.2410      1.00000
     13     -18.1803      1.00000
     14     -17.8216      1.00000
     15     -17.3945      1.00000
     16     -16.8036      1.00000
     17     -16.2280      1.00000
     18     -15.9200      1.00000
     19     -15.5369      1.00000
     20     -15.3665      1.00000
     21     -15.1046      1.00000
     22     -14.7314      1.00000
     23     -14.3616      1.00000
     24     -13.9805      1.00000
     25     -13.3944      1.00000
     26     -13.0721      1.00000
     27     -12.9601      1.00000
     28     -12.8273      1.00000
     29     -12.5523      1.00000
     30     -12.1660      1.00000
     31     -11.8534      1.00000
     32     -11.4860      1.00000
     33     -11.0971      1.00000
     34     -10.9889      1.00000
     35     -10.6701      1.00000
     36     -10.5050      1.00000
     37     -10.4500      1.00000
     38     -10.1885      1.00000
     39     -10.1736      1.00000
     40      -9.9927      1.00000
     41      -9.7583      1.00000
     42      -9.7281      1.00000
     43      -9.6204      1.00000
     44      -9.3940      1.00000
     45      -9.2878      1.00000
     46      -9.2055      1.00000
     47      -9.0403      1.00000
     48      -8.9218      1.00000
     49      -8.8851      1.00000
     50      -8.7162      1.00000
     51      -8.6265      1.00000
     52      -8.4166      1.00000
     53      -8.2421      1.00000
     54      -8.1103      1.00000
     55      -7.8906      1.00000
     56      -7.8411      1.00000
     57      -7.5716      1.00000
     58      -7.4640      1.00000
     59      -7.2366      1.00000
     60      -7.1930      1.00000
     61      -7.0311      1.00000
     62      -7.0137      1.00000
     63      -6.7513      1.00000
     64      -6.7159      1.00000
     65      -6.4878      1.00000
     66      -6.1895      1.00000
     67      -6.0083      1.00000
     68      -5.8005      1.00000
     69      -5.6051      1.00000
     70      -5.5988      1.00000
     71      -5.4909      1.00000
     72      -5.3814      1.00000
     73      -5.0201      1.00000
     74      -4.8177      1.00000
     75      -3.8535      1.00000
     76      -3.2292      0.99768
     77      -2.9618      0.96745
     78      -2.7595      0.79719
     79      -1.9594      0.00132
     80      -1.3953      0.00000
     81      -0.8816      0.00000
     82      -0.3992      0.00000
     83      -0.3076      0.00000
     84      -0.0373      0.00000
     85       0.1469      0.00000
     86       0.2512      0.00000
     87       0.4938      0.00000
     88       0.5585      0.00000
     89       0.6953      0.00000
     90       0.8070      0.00000
     91       0.8278      0.00000
     92       0.9970      0.00000
     93       0.9978      0.00000
     94       1.0561      0.00000
     95       1.2957      0.00000
     96       1.4327      0.00000
     97       1.4690      0.00000
     98       1.5501      0.00000
     99       1.5686      0.00000
    100       1.7512      0.00000
    101       1.9302      0.00000
    102       2.0184      0.00000
    103       2.0310      0.00000
    104       2.0592      0.00000
    105       2.1143      0.00000
    106       2.2016      0.00000
    107       2.2846      0.00000
    108       2.2979      0.00000
    109       2.4887      0.00000
    110       2.5648      0.00000
    111       2.5822      0.00000
    112       2.6857      0.00000
    113       2.7005      0.00000
    114       2.7139      0.00000
    115       2.7658      0.00000
    116       3.0002      0.00000
    117       3.1071      0.00000
    118       3.1740      0.00000

 k-point     4 :       0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -23.4770      1.00000
      2     -22.8723      1.00000
      3     -21.7386      1.00000
      4     -21.5317      1.00000
      5     -21.2169      1.00000
      6     -20.7614      1.00000
      7     -20.0071      1.00000
      8     -19.8751      1.00000
      9     -19.5381      1.00000
     10     -19.2739      1.00000
     11     -18.6600      1.00000
     12     -18.2410      1.00000
     13     -18.1803      1.00000
     14     -17.8216      1.00000
     15     -17.3944      1.00000
     16     -16.8036      1.00000
     17     -16.2280      1.00000
     18     -15.9200      1.00000
     19     -15.5369      1.00000
     20     -15.3665      1.00000
     21     -15.1046      1.00000
     22     -14.7314      1.00000
     23     -14.3616      1.00000
     24     -13.9805      1.00000
     25     -13.3944      1.00000
     26     -13.0721      1.00000
     27     -12.9601      1.00000
     28     -12.8273      1.00000
     29     -12.5523      1.00000
     30     -12.1660      1.00000
     31     -11.8534      1.00000
     32     -11.4860      1.00000
     33     -11.0972      1.00000
     34     -10.9889      1.00000
     35     -10.6701      1.00000
     36     -10.5050      1.00000
     37     -10.4500      1.00000
     38     -10.1885      1.00000
     39     -10.1736      1.00000
     40      -9.9926      1.00000
     41      -9.7583      1.00000
     42      -9.7281      1.00000
     43      -9.6204      1.00000
     44      -9.3940      1.00000
     45      -9.2878      1.00000
     46      -9.2055      1.00000
     47      -9.0403      1.00000
     48      -8.9218      1.00000
     49      -8.8851      1.00000
     50      -8.7162      1.00000
     51      -8.6265      1.00000
     52      -8.4166      1.00000
     53      -8.2421      1.00000
     54      -8.1103      1.00000
     55      -7.8906      1.00000
     56      -7.8412      1.00000
     57      -7.5716      1.00000
     58      -7.4640      1.00000
     59      -7.2367      1.00000
     60      -7.1930      1.00000
     61      -7.0312      1.00000
     62      -7.0137      1.00000
     63      -6.7513      1.00000
     64      -6.7159      1.00000
     65      -6.4877      1.00000
     66      -6.1896      1.00000
     67      -6.0083      1.00000
     68      -5.8005      1.00000
     69      -5.6051      1.00000
     70      -5.5987      1.00000
     71      -5.4909      1.00000
     72      -5.3814      1.00000
     73      -5.0201      1.00000
     74      -4.8177      1.00000
     75      -3.8535      1.00000
     76      -3.2292      0.99768
     77      -2.9618      0.96745
     78      -2.7596      0.79732
     79      -1.9594      0.00132
     80      -1.3953      0.00000
     81      -0.8812      0.00000
     82      -0.3983      0.00000
     83      -0.3075      0.00000
     84      -0.0076      0.00000
     85       0.1503      0.00000
     86       0.1740      0.00000
     87       0.4636      0.00000
     88       0.6388      0.00000
     89       0.6914      0.00000
     90       0.8216      0.00000
     91       0.8464      0.00000
     92       0.9762      0.00000
     93       1.0313      0.00000
     94       1.0834      0.00000
     95       1.2885      0.00000
     96       1.3106      0.00000
     97       1.4242      0.00000
     98       1.5936      0.00000
     99       1.6796      0.00000
    100       1.7318      0.00000
    101       1.8542      0.00000
    102       1.9082      0.00000
    103       2.0066      0.00000
    104       2.1146      0.00000
    105       2.1939      0.00000
    106       2.2526      0.00000
    107       2.2951      0.00000
    108       2.3784      0.00000
    109       2.4676      0.00000
    110       2.4708      0.00000
    111       2.5996      0.00000
    112       2.6409      0.00000
    113       2.6663      0.00000
    114       2.8053      0.00000
    115       2.8571      0.00000
    116       2.9760      0.00000
    117       3.0558      0.00000
    118       3.1010      0.00000

 k-point     5 :      -0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -23.4770      1.00000
      2     -22.8723      1.00000
      3     -21.7386      1.00000
      4     -21.5317      1.00000
      5     -21.2169      1.00000
      6     -20.7614      1.00000
      7     -20.0071      1.00000
      8     -19.8751      1.00000
      9     -19.5381      1.00000
     10     -19.2739      1.00000
     11     -18.6600      1.00000
     12     -18.2410      1.00000
     13     -18.1803      1.00000
     14     -17.8216      1.00000
     15     -17.3945      1.00000
     16     -16.8036      1.00000
     17     -16.2280      1.00000
     18     -15.9200      1.00000
     19     -15.5369      1.00000
     20     -15.3665      1.00000
     21     -15.1046      1.00000
     22     -14.7314      1.00000
     23     -14.3616      1.00000
     24     -13.9805      1.00000
     25     -13.3944      1.00000
     26     -13.0721      1.00000
     27     -12.9601      1.00000
     28     -12.8273      1.00000
     29     -12.5523      1.00000
     30     -12.1660      1.00000
     31     -11.8534      1.00000
     32     -11.4860      1.00000
     33     -11.0972      1.00000
     34     -10.9889      1.00000
     35     -10.6701      1.00000
     36     -10.5050      1.00000
     37     -10.4500      1.00000
     38     -10.1886      1.00000
     39     -10.1736      1.00000
     40      -9.9926      1.00000
     41      -9.7583      1.00000
     42      -9.7281      1.00000
     43      -9.6204      1.00000
     44      -9.3941      1.00000
     45      -9.2878      1.00000
     46      -9.2055      1.00000
     47      -9.0403      1.00000
     48      -8.9218      1.00000
     49      -8.8851      1.00000
     50      -8.7162      1.00000
     51      -8.6265      1.00000
     52      -8.4166      1.00000
     53      -8.2421      1.00000
     54      -8.1103      1.00000
     55      -7.8906      1.00000
     56      -7.8412      1.00000
     57      -7.5716      1.00000
     58      -7.4640      1.00000
     59      -7.2367      1.00000
     60      -7.1930      1.00000
     61      -7.0311      1.00000
     62      -7.0137      1.00000
     63      -6.7513      1.00000
     64      -6.7158      1.00000
     65      -6.4878      1.00000
     66      -6.1896      1.00000
     67      -6.0083      1.00000
     68      -5.8005      1.00000
     69      -5.6051      1.00000
     70      -5.5987      1.00000
     71      -5.4909      1.00000
     72      -5.3814      1.00000
     73      -5.0201      1.00000
     74      -4.8177      1.00000
     75      -3.8535      1.00000
     76      -3.2292      0.99768
     77      -2.9618      0.96745
     78      -2.7596      0.79726
     79      -1.9595      0.00132
     80      -1.3953      0.00000
     81      -0.8814      0.00000
     82      -0.3982      0.00000
     83      -0.3075      0.00000
     84      -0.0066      0.00000
     85       0.1485      0.00000
     86       0.1706      0.00000
     87       0.4808      0.00000
     88       0.6325      0.00000
     89       0.7004      0.00000
     90       0.8052      0.00000
     91       0.8153      0.00000
     92       0.9859      0.00000
     93       1.0284      0.00000
     94       1.1509      0.00000
     95       1.2731      0.00000
     96       1.2920      0.00000
     97       1.4385      0.00000
     98       1.5836      0.00000
     99       1.6537      0.00000
    100       1.7040      0.00000
    101       1.8513      0.00000
    102       1.9084      0.00000
    103       2.0205      0.00000
    104       2.1222      0.00000
    105       2.1943      0.00000
    106       2.2880      0.00000
    107       2.3171      0.00000
    108       2.3714      0.00000
    109       2.4610      0.00000
    110       2.4956      0.00000
    111       2.5858      0.00000
    112       2.6125      0.00000
    113       2.6981      0.00000
    114       2.7597      0.00000
    115       2.8204      0.00000
    116       3.0249      0.00000
    117       3.0703      0.00000
    118       3.0773      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.4642      1.00000
      2     -22.8091      1.00000
      3     -21.7978      1.00000
      4     -21.5066      1.00000
      5     -21.1274      1.00000
      6     -20.6595      1.00000
      7     -20.3354      1.00000
      8     -20.0100      1.00000
      9     -19.3297      1.00000
     10     -18.8894      1.00000
     11     -18.7155      1.00000
     12     -18.3153      1.00000
     13     -17.8934      1.00000
     14     -17.5343      1.00000
     15     -17.4525      1.00000
     16     -17.1871      1.00000
     17     -16.3048      1.00000
     18     -16.0382      1.00000
     19     -15.7279      1.00000
     20     -15.2356      1.00000
     21     -15.0063      1.00000
     22     -14.4775      1.00000
     23     -14.3231      1.00000
     24     -13.9860      1.00000
     25     -13.5034      1.00000
     26     -13.0003      1.00000
     27     -12.6919      1.00000
     28     -12.5374      1.00000
     29     -12.2091      1.00000
     30     -12.1561      1.00000
     31     -11.7438      1.00000
     32     -11.3504      1.00000
     33     -11.2597      1.00000
     34     -11.0892      1.00000
     35     -10.9495      1.00000
     36     -10.7236      1.00000
     37     -10.3112      1.00000
     38     -10.2630      1.00000
     39     -10.1363      1.00000
     40      -9.9189      1.00000
     41      -9.8229      1.00000
     42      -9.8086      1.00000
     43      -9.4549      1.00000
     44      -9.3923      1.00000
     45      -9.2492      1.00000
     46      -9.1781      1.00000
     47      -9.0830      1.00000
     48      -9.0286      1.00000
     49      -8.8150      1.00000
     50      -8.6336      1.00000
     51      -8.3401      1.00000
     52      -8.3179      1.00000
     53      -8.1584      1.00000
     54      -7.9075      1.00000
     55      -7.8714      1.00000
     56      -7.7948      1.00000
     57      -7.7127      1.00000
     58      -7.5399      1.00000
     59      -7.2765      1.00000
     60      -7.0714      1.00000
     61      -6.8354      1.00000
     62      -6.6107      1.00000
     63      -6.4337      1.00000
     64      -6.2487      1.00000
     65      -6.0180      1.00000
     66      -5.9157      1.00000
     67      -5.8912      1.00000
     68      -5.4613      1.00000
     69      -5.1652      1.00000
     70      -4.7959      1.00000
     71      -4.5552      1.00000
     72      -2.8094      0.86614
     73      -2.5646      0.35883
     74      -2.0034      0.00204
     75      -1.7731      0.00020
     76      -1.7655      0.00019
     77      -1.3309      0.00000
     78      -1.1325      0.00000
     79      -0.9929      0.00000
     80      -0.6945      0.00000
     81      -0.6466      0.00000
     82      -0.6349      0.00000
     83      -0.3815      0.00000
     84      -0.0692      0.00000
     85       0.0758      0.00000
     86       0.2744      0.00000
     87       0.3961      0.00000
     88       0.5310      0.00000
     89       0.7252      0.00000
     90       0.8779      0.00000
     91       1.2361      0.00000
     92       1.3060      0.00000
     93       1.3625      0.00000
     94       1.3935      0.00000
     95       1.4280      0.00000
     96       1.4384      0.00000
     97       1.6704      0.00000
     98       1.7063      0.00000
     99       1.7707      0.00000
    100       1.8091      0.00000
    101       1.9418      0.00000
    102       1.9455      0.00000
    103       2.0674      0.00000
    104       2.1099      0.00000
    105       2.1144      0.00000
    106       2.1686      0.00000
    107       2.2939      0.00000
    108       2.6003      0.00000
    109       2.6176      0.00000
    110       2.6444      0.00000
    111       2.7220      0.00000
    112       2.7597      0.00000
    113       2.9156      0.00000
    114       2.9200      0.00000
    115       2.9270      0.00000
    116       2.9662      0.00000
    117       3.0840      0.00000
    118       3.1088      0.00000

 k-point     2 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.4642      1.00000
      2     -22.8091      1.00000
      3     -21.7978      1.00000
      4     -21.5066      1.00000
      5     -21.1274      1.00000
      6     -20.6594      1.00000
      7     -20.3354      1.00000
      8     -20.0100      1.00000
      9     -19.3297      1.00000
     10     -18.8894      1.00000
     11     -18.7155      1.00000
     12     -18.3152      1.00000
     13     -17.8934      1.00000
     14     -17.5343      1.00000
     15     -17.4525      1.00000
     16     -17.1871      1.00000
     17     -16.3048      1.00000
     18     -16.0383      1.00000
     19     -15.7278      1.00000
     20     -15.2356      1.00000
     21     -15.0063      1.00000
     22     -14.4775      1.00000
     23     -14.3231      1.00000
     24     -13.9860      1.00000
     25     -13.5035      1.00000
     26     -13.0003      1.00000
     27     -12.6919      1.00000
     28     -12.5374      1.00000
     29     -12.2091      1.00000
     30     -12.1561      1.00000
     31     -11.7438      1.00000
     32     -11.3503      1.00000
     33     -11.2597      1.00000
     34     -11.0892      1.00000
     35     -10.9495      1.00000
     36     -10.7237      1.00000
     37     -10.3112      1.00000
     38     -10.2630      1.00000
     39     -10.1363      1.00000
     40      -9.9189      1.00000
     41      -9.8230      1.00000
     42      -9.8086      1.00000
     43      -9.4549      1.00000
     44      -9.3923      1.00000
     45      -9.2492      1.00000
     46      -9.1781      1.00000
     47      -9.0829      1.00000
     48      -9.0286      1.00000
     49      -8.8150      1.00000
     50      -8.6336      1.00000
     51      -8.3401      1.00000
     52      -8.3179      1.00000
     53      -8.1584      1.00000
     54      -7.9075      1.00000
     55      -7.8713      1.00000
     56      -7.7948      1.00000
     57      -7.7127      1.00000
     58      -7.5401      1.00000
     59      -7.2765      1.00000
     60      -7.0713      1.00000
     61      -6.8354      1.00000
     62      -6.6107      1.00000
     63      -6.4336      1.00000
     64      -6.2487      1.00000
     65      -6.0180      1.00000
     66      -5.9157      1.00000
     67      -5.8912      1.00000
     68      -5.4614      1.00000
     69      -5.1652      1.00000
     70      -4.7959      1.00000
     71      -4.5552      1.00000
     72      -2.8094      0.86622
     73      -2.5646      0.35886
     74      -2.0033      0.00204
     75      -1.7732      0.00020
     76      -1.7655      0.00019
     77      -1.3308      0.00000
     78      -1.1325      0.00000
     79      -0.9928      0.00000
     80      -0.6942      0.00000
     81      -0.6466      0.00000
     82      -0.6345      0.00000
     83      -0.3815      0.00000
     84      -0.0581      0.00000
     85       0.0809      0.00000
     86       0.2728      0.00000
     87       0.2748      0.00000
     88       0.7289      0.00000
     89       0.7683      0.00000
     90       0.8276      0.00000
     91       1.1259      0.00000
     92       1.2003      0.00000
     93       1.3372      0.00000
     94       1.3947      0.00000
     95       1.5110      0.00000
     96       1.5465      0.00000
     97       1.5769      0.00000
     98       1.6214      0.00000
     99       1.7397      0.00000
    100       1.9537      0.00000
    101       1.9617      0.00000
    102       2.0138      0.00000
    103       2.1196      0.00000
    104       2.1566      0.00000
    105       2.1571      0.00000
    106       2.2229      0.00000
    107       2.3658      0.00000
    108       2.4123      0.00000
    109       2.4750      0.00000
    110       2.5669      0.00000
    111       2.5893      0.00000
    112       2.6847      0.00000
    113       2.8789      0.00000
    114       2.9739      0.00000
    115       3.0157      0.00000
    116       3.0240      0.00000
    117       3.1199      0.00000
    118       3.1716      0.00000

 k-point     3 :      -0.0000    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -23.4505      1.00000
      2     -22.8441      1.00000
      3     -21.7381      1.00000
      4     -21.5319      1.00000
      5     -21.2005      1.00000
      6     -20.7411      1.00000
      7     -19.9808      1.00000
      8     -19.8494      1.00000
      9     -19.5094      1.00000
     10     -19.2581      1.00000
     11     -18.6377      1.00000
     12     -18.2068      1.00000
     13     -18.1474      1.00000
     14     -17.7837      1.00000
     15     -17.3747      1.00000
     16     -16.7814      1.00000
     17     -16.2047      1.00000
     18     -15.8601      1.00000
     19     -15.5047      1.00000
     20     -15.3436      1.00000
     21     -15.0733      1.00000
     22     -14.6985      1.00000
     23     -14.3378      1.00000
     24     -13.9652      1.00000
     25     -13.3556      1.00000
     26     -13.0390      1.00000
     27     -12.9324      1.00000
     28     -12.7919      1.00000
     29     -12.5290      1.00000
     30     -12.1477      1.00000
     31     -11.8087      1.00000
     32     -11.4577      1.00000
     33     -11.0572      1.00000
     34     -10.9637      1.00000
     35     -10.6290      1.00000
     36     -10.4690      1.00000
     37     -10.4205      1.00000
     38     -10.1654      1.00000
     39     -10.1459      1.00000
     40      -9.9570      1.00000
     41      -9.7375      1.00000
     42      -9.6858      1.00000
     43      -9.5813      1.00000
     44      -9.3533      1.00000
     45      -9.2660      1.00000
     46      -9.1502      1.00000
     47      -9.0109      1.00000
     48      -8.8887      1.00000
     49      -8.8305      1.00000
     50      -8.6242      1.00000
     51      -8.5594      1.00000
     52      -8.3740      1.00000
     53      -8.1734      1.00000
     54      -8.0021      1.00000
     55      -7.8668      1.00000
     56      -7.5624      1.00000
     57      -7.4723      1.00000
     58      -7.3055      1.00000
     59      -7.1460      1.00000
     60      -7.1136      1.00000
     61      -6.9418      1.00000
     62      -6.8393      1.00000
     63      -6.7155      1.00000
     64      -6.5724      1.00000
     65      -6.1297      1.00000
     66      -6.0831      1.00000
     67      -5.8158      1.00000
     68      -5.5257      1.00000
     69      -5.2746      1.00000
     70      -4.8754      1.00000
     71      -3.8037      0.99999
     72      -2.8951      0.93845
     73      -2.6176      0.48746
     74      -2.2609      0.02616
     75      -1.7661      0.00019
     76      -1.7062      0.00010
     77      -1.5393      0.00002
     78      -1.3213      0.00000
     79      -1.1248      0.00000
     80      -0.6571      0.00000
     81      -0.6366      0.00000
     82      -0.3065      0.00000
     83      -0.2110      0.00000
     84       0.0793      0.00000
     85       0.2212      0.00000
     86       0.5045      0.00000
     87       0.5581      0.00000
     88       0.6902      0.00000
     89       0.7958      0.00000
     90       0.9017      0.00000
     91       0.9793      0.00000
     92       1.0556      0.00000
     93       1.1146      0.00000
     94       1.1298      0.00000
     95       1.3431      0.00000
     96       1.5123      0.00000
     97       1.5330      0.00000
     98       1.5860      0.00000
     99       1.6052      0.00000
    100       1.9262      0.00000
    101       1.9899      0.00000
    102       2.0784      0.00000
    103       2.0804      0.00000
    104       2.1235      0.00000
    105       2.2328      0.00000
    106       2.2595      0.00000
    107       2.3421      0.00000
    108       2.3855      0.00000
    109       2.6038      0.00000
    110       2.6489      0.00000
    111       2.6697      0.00000
    112       2.7269      0.00000
    113       2.7393      0.00000
    114       2.7531      0.00000
    115       2.8765      0.00000
    116       3.0524      0.00000
    117       3.2359      0.00000
    118       3.3087      0.00000

 k-point     4 :       0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -23.4505      1.00000
      2     -22.8441      1.00000
      3     -21.7381      1.00000
      4     -21.5319      1.00000
      5     -21.2005      1.00000
      6     -20.7411      1.00000
      7     -19.9808      1.00000
      8     -19.8494      1.00000
      9     -19.5094      1.00000
     10     -19.2581      1.00000
     11     -18.6377      1.00000
     12     -18.2068      1.00000
     13     -18.1474      1.00000
     14     -17.7837      1.00000
     15     -17.3747      1.00000
     16     -16.7814      1.00000
     17     -16.2047      1.00000
     18     -15.8601      1.00000
     19     -15.5047      1.00000
     20     -15.3436      1.00000
     21     -15.0733      1.00000
     22     -14.6985      1.00000
     23     -14.3378      1.00000
     24     -13.9652      1.00000
     25     -13.3556      1.00000
     26     -13.0390      1.00000
     27     -12.9324      1.00000
     28     -12.7919      1.00000
     29     -12.5290      1.00000
     30     -12.1477      1.00000
     31     -11.8087      1.00000
     32     -11.4577      1.00000
     33     -11.0572      1.00000
     34     -10.9637      1.00000
     35     -10.6290      1.00000
     36     -10.4690      1.00000
     37     -10.4204      1.00000
     38     -10.1654      1.00000
     39     -10.1459      1.00000
     40      -9.9569      1.00000
     41      -9.7376      1.00000
     42      -9.6858      1.00000
     43      -9.5813      1.00000
     44      -9.3533      1.00000
     45      -9.2660      1.00000
     46      -9.1502      1.00000
     47      -9.0109      1.00000
     48      -8.8887      1.00000
     49      -8.8305      1.00000
     50      -8.6242      1.00000
     51      -8.5594      1.00000
     52      -8.3740      1.00000
     53      -8.1734      1.00000
     54      -8.0021      1.00000
     55      -7.8668      1.00000
     56      -7.5624      1.00000
     57      -7.4723      1.00000
     58      -7.3055      1.00000
     59      -7.1460      1.00000
     60      -7.1137      1.00000
     61      -6.9418      1.00000
     62      -6.8393      1.00000
     63      -6.7155      1.00000
     64      -6.5723      1.00000
     65      -6.1297      1.00000
     66      -6.0831      1.00000
     67      -5.8158      1.00000
     68      -5.5257      1.00000
     69      -5.2746      1.00000
     70      -4.8754      1.00000
     71      -3.8037      0.99999
     72      -2.8951      0.93849
     73      -2.6176      0.48745
     74      -2.2609      0.02616
     75      -1.7661      0.00019
     76      -1.7062      0.00010
     77      -1.5394      0.00002
     78      -1.3212      0.00000
     79      -1.1249      0.00000
     80      -0.6567      0.00000
     81      -0.6363      0.00000
     82      -0.3058      0.00000
     83      -0.2109      0.00000
     84       0.0961      0.00000
     85       0.2241      0.00000
     86       0.3797      0.00000
     87       0.5956      0.00000
     88       0.7919      0.00000
     89       0.8289      0.00000
     90       0.9092      0.00000
     91       0.9253      0.00000
     92       1.0250      0.00000
     93       1.0946      0.00000
     94       1.2637      0.00000
     95       1.3503      0.00000
     96       1.3683      0.00000
     97       1.4546      0.00000
     98       1.6822      0.00000
     99       1.7341      0.00000
    100       1.7723      0.00000
    101       1.9060      0.00000
    102       1.9632      0.00000
    103       2.1809      0.00000
    104       2.1850      0.00000
    105       2.3132      0.00000
    106       2.3143      0.00000
    107       2.3904      0.00000
    108       2.4201      0.00000
    109       2.5210      0.00000
    110       2.5318      0.00000
    111       2.6760      0.00000
    112       2.6850      0.00000
    113       2.7426      0.00000
    114       2.8985      0.00000
    115       2.9056      0.00000
    116       3.0560      0.00000
    117       3.1343      0.00000
    118       3.2453      0.00000

 k-point     5 :      -0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -23.4505      1.00000
      2     -22.8441      1.00000
      3     -21.7381      1.00000
      4     -21.5319      1.00000
      5     -21.2005      1.00000
      6     -20.7411      1.00000
      7     -19.9808      1.00000
      8     -19.8494      1.00000
      9     -19.5094      1.00000
     10     -19.2581      1.00000
     11     -18.6377      1.00000
     12     -18.2068      1.00000
     13     -18.1474      1.00000
     14     -17.7837      1.00000
     15     -17.3747      1.00000
     16     -16.7814      1.00000
     17     -16.2047      1.00000
     18     -15.8601      1.00000
     19     -15.5047      1.00000
     20     -15.3436      1.00000
     21     -15.0733      1.00000
     22     -14.6985      1.00000
     23     -14.3378      1.00000
     24     -13.9652      1.00000
     25     -13.3556      1.00000
     26     -13.0391      1.00000
     27     -12.9324      1.00000
     28     -12.7919      1.00000
     29     -12.5290      1.00000
     30     -12.1478      1.00000
     31     -11.8087      1.00000
     32     -11.4576      1.00000
     33     -11.0572      1.00000
     34     -10.9637      1.00000
     35     -10.6290      1.00000
     36     -10.4690      1.00000
     37     -10.4205      1.00000
     38     -10.1654      1.00000
     39     -10.1459      1.00000
     40      -9.9569      1.00000
     41      -9.7376      1.00000
     42      -9.6858      1.00000
     43      -9.5812      1.00000
     44      -9.3533      1.00000
     45      -9.2661      1.00000
     46      -9.1502      1.00000
     47      -9.0109      1.00000
     48      -8.8887      1.00000
     49      -8.8305      1.00000
     50      -8.6242      1.00000
     51      -8.5594      1.00000
     52      -8.3740      1.00000
     53      -8.1734      1.00000
     54      -8.0021      1.00000
     55      -7.8668      1.00000
     56      -7.5624      1.00000
     57      -7.4723      1.00000
     58      -7.3055      1.00000
     59      -7.1460      1.00000
     60      -7.1137      1.00000
     61      -6.9416      1.00000
     62      -6.8393      1.00000
     63      -6.7155      1.00000
     64      -6.5724      1.00000
     65      -6.1297      1.00000
     66      -6.0831      1.00000
     67      -5.8158      1.00000
     68      -5.5257      1.00000
     69      -5.2746      1.00000
     70      -4.8754      1.00000
     71      -3.8038      0.99999
     72      -2.8951      0.93847
     73      -2.6176      0.48746
     74      -2.2609      0.02616
     75      -1.7661      0.00019
     76      -1.7062      0.00010
     77      -1.5394      0.00002
     78      -1.3212      0.00000
     79      -1.1248      0.00000
     80      -0.6568      0.00000
     81      -0.6368      0.00000
     82      -0.3059      0.00000
     83      -0.2107      0.00000
     84       0.0942      0.00000
     85       0.2224      0.00000
     86       0.3973      0.00000
     87       0.5788      0.00000
     88       0.8041      0.00000
     89       0.8060      0.00000
     90       0.8994      0.00000
     91       0.9582      0.00000
     92       1.0350      0.00000
     93       1.0919      0.00000
     94       1.2439      0.00000
     95       1.3509      0.00000
     96       1.3708      0.00000
     97       1.4627      0.00000
     98       1.6736      0.00000
     99       1.7286      0.00000
    100       1.7523      0.00000
    101       1.9062      0.00000
    102       1.9698      0.00000
    103       2.1838      0.00000
    104       2.1854      0.00000
    105       2.3021      0.00000
    106       2.3625      0.00000
    107       2.3837      0.00000
    108       2.4133      0.00000
    109       2.5322      0.00000
    110       2.5351      0.00000
    111       2.6626      0.00000
    112       2.6767      0.00000
    113       2.7923      0.00000
    114       2.8602      0.00000
    115       2.8654      0.00000
    116       3.0748      0.00000
    117       3.1735      0.00000
    118       3.2067      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
 10.250  13.631  -0.000  -0.000   0.001   0.001  -0.000  -0.002
 13.631  18.128  -0.001  -0.000   0.001   0.001  -0.000  -0.003
 -0.000  -0.001  -4.255   0.000   0.001   8.319  -0.000  -0.001
 -0.000  -0.000   0.000  -4.222  -0.000  -0.000   8.261   0.000
  0.001   0.001   0.001  -0.000  -4.255  -0.001   0.000   8.320
  0.001   0.001   8.319  -0.000  -0.001 -18.405   0.000   0.002
 -0.000  -0.000  -0.000   8.261   0.000   0.000 -18.304  -0.000
 -0.002  -0.003  -0.001   0.000   8.320   0.002  -0.000 -18.406
 pseudopotential strength for first ion, spin component:           2
 10.252  13.634  -0.000  -0.000   0.001   0.001  -0.000  -0.002
 13.634  18.132  -0.001  -0.000   0.001   0.001  -0.000  -0.003
 -0.000  -0.001  -4.257   0.000   0.001   8.323  -0.000  -0.001
 -0.000  -0.000   0.000  -4.226  -0.000  -0.000   8.268   0.000
  0.001   0.001   0.001  -0.000  -4.257  -0.001   0.000   8.323
  0.001   0.001   8.323  -0.000  -0.001 -18.411   0.000   0.002
 -0.000  -0.000  -0.000   8.268   0.000   0.000 -18.315  -0.000
 -0.002  -0.003  -0.001   0.000   8.323   0.002  -0.000 -18.411
 total augmentation occupancy for first ion, spin component:           1
  8.489  -3.809   0.019   0.000   0.034   0.003   0.000   0.006
 -3.809   1.766  -0.010  -0.000  -0.027  -0.002  -0.000  -0.004
  0.019  -0.010   1.841  -0.000  -0.006   0.176  -0.000  -0.000
  0.000  -0.000  -0.000   1.204   0.000  -0.000   0.077   0.000
  0.034  -0.027  -0.006   0.000   1.831  -0.000   0.000   0.173
  0.003  -0.002   0.176  -0.000  -0.000   0.018  -0.000  -0.000
  0.000  -0.000  -0.000   0.077   0.000  -0.000   0.005   0.000
  0.006  -0.004  -0.000   0.000   0.173  -0.000   0.000   0.018
 total augmentation occupancy for first ion, spin component:           2
  0.008  -0.006   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.006   0.004  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.002   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.013   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   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 ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.876   1.790   0.000   2.666
    2        0.871   1.780   0.000   2.651
    3        0.872   1.776   0.000   2.649
    4        0.874   1.773   0.000   2.647
    5        0.874   1.774   0.000   2.647
    6        0.868   1.783   0.000   2.651
    7        0.867   1.752   0.000   2.619
    8        0.869   1.776   0.000   2.645
    9        0.873   1.771   0.000   2.644
   10        0.871   1.770   0.000   2.641
   11        0.875   1.786   0.000   2.661
   12        0.874   1.774   0.000   2.648
   13        0.870   1.782   0.000   2.653
   14        0.874   1.772   0.000   2.646
   15        0.874   1.772   0.000   2.646
   16        0.875   1.780   0.000   2.655
   17        0.877   1.805   0.000   2.682
   18        0.876   1.783   0.000   2.660
   19        0.872   1.787   0.000   2.658
   20        0.883   1.823   0.000   2.707
   21        0.882   1.804   0.000   2.686
   22        0.867   1.794   0.000   2.661
   23        0.881   1.764   0.000   2.645
   24        0.861   1.736   0.000   2.597
   25        0.859   1.764   0.000   2.622
   26        0.863   1.755   0.000   2.618
   27        0.888   1.790   0.000   2.679
   28        0.890   1.846   0.000   2.736
   29        0.876   1.796   0.000   2.672
   30        0.881   1.806   0.000   2.686
   31        1.241   2.683   0.000   3.925
   32        1.248   2.718   0.000   3.965
   33        1.240   2.705   0.000   3.946
   34        0.286   0.285   4.943   5.514
   35        0.659   0.050   0.000   0.709
   36        0.660   0.050   0.000   0.709
   37        0.660   0.050   0.000   0.709
   38        0.659   0.050   0.000   0.709
   39        0.649   0.091   0.000   0.740
   40        0.660   0.051   0.000   0.711
   41        0.666   0.052   0.000   0.717
   42        0.665   0.052   0.000   0.717
--------------------------------------------------
tot         35.506  62.300   4.943 102.749
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.001  -0.008   0.000  -0.009
    2        0.001   0.021   0.000   0.022
    3       -0.000  -0.005   0.000  -0.006
    4       -0.003  -0.021   0.000  -0.024
    5        0.004   0.077   0.000   0.081
    6        0.001   0.017   0.000   0.018
    7       -0.001  -0.008   0.000  -0.009
    8        0.001   0.021   0.000   0.023
    9        0.004   0.080   0.000   0.084
   10        0.005   0.080   0.000   0.085
   11       -0.001  -0.010   0.000  -0.011
   12       -0.003  -0.021   0.000  -0.024
   13        0.001   0.021   0.000   0.023
   14       -0.002  -0.020   0.000  -0.023
   15       -0.003  -0.020   0.000  -0.023
   16        0.004   0.076   0.000   0.080
   17        0.000   0.006   0.000   0.007
   18       -0.000  -0.004   0.000  -0.004
   19        0.001   0.002   0.000   0.003
   20        0.000   0.001   0.000   0.001
   21        0.001   0.003   0.000   0.004
   22        0.000  -0.008   0.000  -0.008
   23        0.001  -0.020   0.000  -0.019
   24        0.001   0.008   0.000   0.009
   25        0.000   0.003   0.000   0.003
   26        0.001   0.005   0.000   0.006
   27        0.005   0.015   0.000   0.021
   28        0.002   0.008   0.000   0.010
   29        0.000   0.007   0.000   0.008
   30       -0.000  -0.000   0.000  -0.000
   31        0.014   0.021   0.000   0.035
   32       -0.000   0.001   0.000   0.001
   33       -0.006  -0.046   0.000  -0.052
   34        0.084   0.039   4.129   4.251
   35       -0.003   0.001   0.000  -0.002
   36       -0.003   0.001   0.000  -0.001
   37       -0.003   0.001   0.000  -0.001
   38       -0.003   0.001   0.000  -0.002
   39        0.006  -0.000   0.000   0.006
   40        0.004   0.002   0.000   0.005
   41        0.001  -0.001   0.000   0.000
   42       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.113   0.326   4.129   4.567
 
    CHARGE:  cpu time    0.8288: real time    0.8294
    FORLOC:  cpu time    0.0964: real time    0.0968
    FORNL :  cpu time    3.8868: real time    3.8896
    FORCOR:  cpu time    7.5760: real time    7.5830
    FORHAR:  cpu time    0.1785: real time    0.1786
    MIXING:  cpu time    0.0159: real time    0.0163
    OFIELD:  cpu time    0.0001: real time    0.0001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2516.45
      direct lattice vectors                 reciprocal lattice vectors
    17.005428013 -0.016843823  0.004001440     0.058804819  0.000058913 -0.000029889
    -0.009978310  9.960001088  0.000087047     0.000099447  0.100401695  0.000002131
     0.007551892 -0.000322765 14.857392396    -0.000015838 -0.000000604  0.067306570

  length of vectors
    17.005436825  9.960006086 14.857394319     0.058804856  0.100401744  0.067306572


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.625E+02 0.207E+01 0.659E-01   -.638E+02 -.195E+01 -.687E-01   0.543E+00 -.178E-01 0.169E-03   0.930E-03 0.205E-03 0.621E-04
   0.100E+03 -.297E+01 0.960E-01   -.101E+03 0.314E+01 -.981E-01   0.455E+00 -.993E-01 -.112E-03   -.662E-04 0.262E-04 0.115E-03
   0.605E+02 0.433E+00 0.107E+00   -.617E+02 -.210E+00 -.110E+00   0.482E+00 -.201E+00 -.601E-04   0.501E-03 0.773E-03 0.216E-05
   0.203E+03 0.137E+01 0.980E-01   -.203E+03 -.135E+01 -.994E-01   0.951E+00 0.116E-01 0.375E-04   -.106E-03 -.535E-03 0.324E-04
   0.286E+03 -.642E+00 0.959E-01   -.286E+03 0.716E+00 -.971E-01   0.121E+01 -.582E-01 0.124E-03   0.210E-03 0.896E-04 0.717E-04
   0.972E+02 -.313E+01 0.666E-01   -.981E+02 0.319E+01 -.689E-01   0.418E+00 -.791E-01 -.305E-03   0.357E-03 0.875E-03 0.250E-04
   0.527E+02 -.183E+01 0.494E-01   -.538E+02 0.153E+01 -.534E-01   0.194E+00 0.161E+00 -.731E-04   0.756E-03 -.554E-03 0.649E-04
   0.965E+02 0.498E+01 0.599E-01   -.975E+02 -.526E+01 -.631E-01   0.409E+00 0.196E+00 0.659E-03   0.635E-03 -.477E-03 0.775E-04
   0.286E+03 0.119E+01 0.822E-01   -.286E+03 -.123E+01 -.836E-01   0.120E+01 0.339E-01 0.729E-04   -.381E-03 -.200E-03 0.131E-03
   0.287E+03 0.744E+00 0.124E+00   -.287E+03 -.714E+00 -.125E+00   0.124E+01 -.735E-02 0.527E-03   -.307E-03 0.195E-03 0.147E-04
   0.613E+02 -.103E+00 0.386E-01   -.630E+02 0.234E-01 -.419E-01   0.780E+00 0.758E-01 0.173E-03   0.820E-03 -.400E-03 0.824E-04
   0.205E+03 0.212E-01 0.800E-01   -.205E+03 0.337E-01 -.814E-01   0.929E+00 -.337E-01 0.119E-03   -.573E-03 0.121E-03 0.897E-04
   0.989E+02 0.109E+01 0.515E-01   -.100E+03 -.104E+01 -.534E-01   0.502E+00 -.465E-02 -.184E-03   0.376E-03 -.404E-03 0.103E-03
   0.197E+03 0.643E+00 0.724E-01   -.197E+03 -.598E+00 -.742E-01   0.705E+00 -.478E-01 0.159E-03   0.665E-03 0.692E-03 0.117E-03
   0.198E+03 -.106E+01 0.582E-01   -.198E+03 0.930E+00 -.598E-01   0.830E+00 0.821E-01 0.260E-03   -.758E-04 -.159E-03 0.665E-04
   0.286E+03 -.298E+00 0.670E-01   -.286E+03 0.227E+00 -.681E-01   0.125E+01 0.420E-01 0.571E-04   0.167E-03 -.193E-03 0.904E-05
   -.149E+02 0.451E+00 0.196E-01   0.133E+02 -.666E-01 -.232E-01   0.390E+00 -.180E+00 -.149E-03   0.984E-03 0.228E-03 0.584E-04
   -.506E+02 0.852E+01 0.415E-01   0.491E+02 -.843E+01 -.457E-01   0.123E+00 -.267E-01 -.107E-02   0.738E-03 0.770E-04 0.796E-04
   -.562E+01 -.209E+01 0.120E+00   0.396E+01 0.222E+01 -.128E+00   0.415E+00 -.190E+00 0.211E-02   0.156E-02 0.846E-03 0.309E-04
   -.268E+03 0.268E+02 -.202E+00   0.268E+03 -.260E+02 0.197E+00   -.175E+01 -.172E+00 -.219E-02   0.979E-04 0.949E-06 0.451E-04
   -.145E+03 0.247E+02 0.212E-01   0.144E+03 -.250E+02 -.289E-01   -.646E+00 0.340E+00 0.112E-03   -.408E-04 0.383E-05 0.416E-06
   -.174E+03 0.549E+02 0.104E+00   0.174E+03 -.583E+02 -.125E+00   -.170E+01 0.300E+01 0.479E-02   -.540E-03 0.518E-03 0.878E-05
   -.244E+03 0.120E+03 0.181E+00   0.241E+03 -.125E+03 -.201E+00   0.940E+00 0.398E+01 0.210E-02   -.106E-02 -.148E-02 -.126E-04
   -.157E+02 -.159E+02 0.637E-01   0.106E+02 0.157E+02 -.811E-01   0.344E+01 -.162E+00 0.532E-02   0.779E-03 0.555E-03 -.206E-04
   -.176E+02 -.720E+00 0.285E-01   0.159E+02 0.776E-01 -.392E-01   0.152E-01 0.378E+00 0.424E-03   0.770E-03 -.105E-02 0.835E-04
   -.269E+02 0.118E+02 0.950E-01   0.203E+02 -.127E+02 -.107E+00   0.456E+01 0.766E+00 -.299E-02   0.931E-03 -.748E-03 0.778E-04
   -.286E+03 -.461E+02 0.113E+00   0.286E+03 0.516E+02 -.140E+00   -.236E+01 -.450E+01 0.486E-02   -.409E-04 -.232E-03 0.336E-04
   -.172E+03 -.693E+01 -.160E+00   0.170E+03 0.892E+01 0.154E+00   -.274E+00 -.122E+01 -.294E-02   0.608E-03 -.229E-03 0.123E-04
   -.100E+02 0.118E+01 0.405E-01   0.785E+01 -.113E+01 -.473E-01   0.559E+00 0.721E-01 0.128E-03   0.238E-03 -.159E-03 0.955E-04
   -.532E+02 -.244E+01 -.228E-01   0.513E+02 0.301E+01 0.175E-01   0.393E+00 -.200E+00 -.273E-03   0.601E-03 0.232E-03 -.176E-04
   -.162E+03 -.609E+02 -.201E+00   0.172E+03 0.789E+02 0.202E+00   -.117E+02 -.191E+02 -.317E-01   -.131E-02 -.878E-04 0.101E-03
   -.204E+03 0.363E+02 0.745E+00   0.210E+03 -.553E+02 -.838E+00   -.907E+01 0.191E+02 0.531E-01   0.386E-03 -.148E-03 0.380E-05
   -.360E+03 -.720E+02 0.381E+00   0.354E+03 0.891E+02 -.443E+00   0.438E+01 -.185E+02 0.250E-01   -.678E-03 -.169E-02 0.964E-04
   -.414E+03 -.137E+03 -.331E+01   0.408E+03 0.130E+03 0.312E+01   0.227E+01 0.446E+01 0.944E-01   -.214E-02 0.114E-02 0.608E-03
   0.108E+03 0.572E+00 0.296E-01   -.113E+03 -.668E+00 -.315E-01   0.595E+01 0.104E+00 0.146E-02   -.337E-04 -.614E-05 0.114E-04
   0.107E+03 -.426E-01 0.221E-01   -.113E+03 0.133E-01 -.236E-01   0.595E+01 0.300E-01 0.106E-02   -.199E-05 0.195E-04 -.131E-05
   0.107E+03 -.351E+00 0.320E-01   -.113E+03 0.442E+00 -.338E-01   0.595E+01 -.938E-01 0.146E-02   -.210E-03 -.104E-04 0.148E-04
   0.107E+03 0.268E+00 0.362E-01   -.113E+03 -.254E+00 -.380E-01   0.594E+01 -.108E-01 0.152E-02   0.123E-04 -.166E-04 0.557E-05
   -.117E+03 0.747E+00 0.284E-01   0.124E+03 -.138E+01 -.336E-01   -.779E+01 0.547E+00 0.313E-03   0.369E-03 -.160E-03 0.578E-05
   -.111E+03 -.966E+01 0.622E-01   0.116E+03 0.102E+02 -.710E-01   -.611E+01 -.194E+00 0.103E-02   -.249E-03 0.582E-04 0.113E-04
   -.848E+02 0.548E+02 0.507E-01   0.877E+02 -.599E+02 -.562E-01   -.334E+01 0.522E+01 0.226E-02   -.199E-03 0.178E-04 -.228E-05
   -.107E+03 0.138E+02 -.920E-01   0.112E+03 -.140E+02 0.953E-01   -.610E+01 0.427E+00 -.506E-02   -.139E-03 -.709E-05 0.111E-04
 -----------------------------------------------------------------------------------------------
   -.252E+01 0.606E+01 -.157E+00   -.497E-12 -.977E-13 0.513E-15   0.252E+01 -.608E+01 0.157E+00   0.535E-02 -.227E-02 0.241E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.72235      0.61072      7.42905         0.005248     -0.000091     -0.000270
      6.03770      1.85599      7.42871        -0.004544      0.006641     -0.000262
      6.76077      3.09631      7.42899        -0.001906     -0.000373     -0.000241
      4.59287      1.85399      7.42826        -0.000325     -0.000494     -0.000199
      3.93381      3.10457      7.42816         0.001667      0.003364     -0.000184
      6.07253      4.34608      7.42888        -0.001373      0.004223     -0.000080
      6.79958      5.58123      7.42923        -0.001621     -0.001489      0.000035
      6.06270      6.81959      7.42896        -0.003754      0.001516      0.000115
      3.92519      8.06089      7.42831        -0.001148     -0.000042     -0.000236
      3.91622      0.60564      7.42803        -0.000929      0.002352     -0.000071
      6.72955      8.07628      7.42922         0.003764      0.001914     -0.000064
      4.58004      9.31625      7.42842        -0.001546      0.002769     -0.000048
      6.02180      9.31901      7.42893        -0.000821     -0.000641     -0.000031
      4.62459      4.34363      7.42845        -0.001792      0.003314     -0.000204
      4.61462      6.81921      7.42854        -0.001620      0.003852      0.000059
      3.93893      5.57886      7.42837         0.000943     -0.001158      0.000040
      8.14543      0.61456      7.42973        -0.001653     -0.003530     -0.000203
      8.87193      1.83674      7.43002        -0.002669      0.001668     -0.000252
      8.19046      3.08557      7.42963         0.007763      0.002574     -0.000277
     10.97111      0.59634      7.43145        -0.007370      0.002929     -0.000263
     10.30816      1.80912      7.43073        -0.001904     -0.004303     -0.000275
     11.00570      3.05098      7.43106         0.006767      0.010398      0.000127
     12.41797      3.09413      7.43097        -0.006650     -0.011468     -0.000272
      8.95457      4.31194      7.43041        -0.003058      0.004532      0.000326
      8.24993      5.58268      7.42990         0.008180      0.000510     -0.000093
      8.90403      6.86959      7.42989        -0.005392     -0.003977     -0.000698
     10.90109      8.14710      7.43049         0.001160      0.006771     -0.001266
     10.24367      9.36674      7.43103        -0.003896     -0.000888     -0.000214
      8.15579      8.08926      7.42974        -0.002004      0.011137     -0.000210
      8.82633      9.33755      7.43020        -0.000009     -0.001431     -0.000161
     10.31790      4.24945      7.43189        -0.001681     -0.006097      0.001607
     10.27285      6.97544      7.42973         0.007830     -0.007320     -0.001741
     13.08709      4.25182      7.43135         0.000543     -0.005927     -0.000400
     11.79858      5.70822      7.43925         0.005268     -0.000844      0.010339
      2.84018      8.04120      7.42802        -0.000084      0.002014     -0.000225
      2.85419      5.57347      7.42815        -0.000918      0.001617     -0.000263
      2.84891      3.12233      7.42787        -0.001430      0.001772     -0.000204
      2.83103      0.60785      7.42772        -0.000079      0.002361     -0.000243
     14.09212      4.15848      7.43132         0.011230     -0.020434     -0.000505
     11.98788      8.13862      7.43040         0.000875      0.001100     -0.002049
     12.98728      2.17652      7.43055        -0.005133     -0.007876     -0.000801
     12.04740      0.53037      7.43231         0.004074     -0.000946     -0.000143
 -----------------------------------------------------------------------------------
    total drift:                                0.007892     -0.014423      0.001671


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -289.65283177 eV

  energy  without entropy=     -289.47672485  energy(sigma->0) =     -289.56477831
 


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


    POTLOK:  cpu time   21.9678: real time   21.9869


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.023322    0.007027
  FORCE total and by dimension    0.045538    0.020434
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time   23.2125: real time   25.6751
    FEWALD:  cpu time    0.0007: real time    0.0007

 real space projection operators:
  total allocation   :       9070.91 KBytes
  max/ min on nodes  :        416.29        345.49

    ORTHCH:  cpu time    1.4570: real time    1.4584
     LOOP+:  cpu time  201.8731: real time  204.5357


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


    POTLOK:  cpu time   24.5323: real time   24.5665
    SETDIJ:  cpu time    0.7952: real time    0.7966
     EDDAV:  cpu time   14.2920: real time   14.3101
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.8277: real time    0.8285
    MIXING:  cpu time    0.0150: real time    0.0150
    --------------------------------------------
      LOOP:  cpu time   40.4631: real time   40.5175

 eigenvalue-minimisations  :  2420
 total energy-change (2. order) :-0.2429956E-04  (-0.3966185E-04)
 number of electron     150.0000012 magnetization       5.2456459
 augmentation part        7.0469434 magnetization       2.9854858

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000005      0.000000     -0.010388 electrons x Angstroem
 Tr[quadrupol]     -7016.991990

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction            0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10144E-02    rms(broyden)= 0.10142E-02
  rms(prec ) = 0.10380E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.44063690
  Ewald energy   TEWEN  =     14806.86319968
  -Hartree energ DENC   =    -19713.79656122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       495.75769295
  PAW double counting   =     15255.07039116   -15273.85134321
  entropy T*S    EENTRO =        -0.17609197
  eigenvalues    EBANDS =     -1749.90795919
  atomic energy  EATOM  =      5827.88310941
  Solvation  Ediel_sol  =        16.06407412
  ---------------------------------------------------
  free energy    TOTEN  =      -289.65285139 eV

  energy without entropy =     -289.47675942  energy(sigma->0) =     -289.56480541


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




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


    POTLOK:  cpu time   22.9875: real time   23.0158
    SETDIJ:  cpu time    0.7950: real time    0.7970
    EDDIAG:  cpu time    2.4442: real time    2.4471
  RMM-DIIS:  cpu time    7.4054: real time    7.4111
    ORTHCH:  cpu time    0.1849: real time    0.1850
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.8286: real time    0.8290
    MIXING:  cpu time    0.0168: real time    0.0168
    --------------------------------------------
      LOOP:  cpu time   34.6632: real time   34.7024

 eigenvalue-minimisations  :  1539
 total energy-change (2. order) :-0.4691648E-05  (-0.1093177E-05)
 number of electron     150.0000012 magnetization       5.2456490
 augmentation part        7.0469140 magnetization       2.9857032

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000005      0.000000     -0.010348 electrons x Angstroem
 Tr[quadrupol]     -7016.991954

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction            0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90014E-03    rms(broyden)= 0.90013E-03
  rms(prec ) = 0.92662E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2834
  5.2664  0.6663  1.6004  1.6004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.44063690
  Ewald energy   TEWEN  =     14806.86319968
  -Hartree energ DENC   =    -19713.79686378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       495.75766171
  PAW double counting   =     15255.09248630   -15273.87344369
  entropy T*S    EENTRO =        -0.17610368
  eigenvalues    EBANDS =     -1749.90781833
  atomic energy  EATOM  =      5827.88310941
  Solvation  Ediel_sol  =        16.06427940
  ---------------------------------------------------
  free energy    TOTEN  =      -289.65285609 eV

  energy without entropy =     -289.47675241  energy(sigma->0) =     -289.56480425


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




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


    POTLOK:  cpu time   22.3625: real time   22.3837
    SETDIJ:  cpu time    0.7948: real time    0.7960
    EDDIAG:  cpu time    2.4467: real time    2.4483
  RMM-DIIS:  cpu time    6.6773: real time    6.6831
    ORTHCH:  cpu time    0.1851: real time    0.1851
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.8295: real time    0.8301
    MIXING:  cpu time    0.0170: real time    0.0170
    --------------------------------------------
      LOOP:  cpu time   33.3135: real time   33.3437

 eigenvalue-minimisations  :  1365
 total energy-change (2. order) : 0.1707642E-05  (-0.2330452E-06)
 number of electron     150.0000012 magnetization       5.2456451
 augmentation part        7.0469376 magnetization       2.9857184

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000005      0.000000     -0.010382 electrons x Angstroem
 Tr[quadrupol]     -7016.991943

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction            0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78000E-03    rms(broyden)= 0.77999E-03
  rms(prec ) = 0.79896E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9233
  7.0310  4.5525  1.4375  0.9488  0.6469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.44063690
  Ewald energy   TEWEN  =     14806.86319968
  -Hartree energ DENC   =    -19713.79190911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       495.75757336
  PAW double counting   =     15255.08593003   -15273.86687558
  entropy T*S    EENTRO =        -0.17610626
  eigenvalues    EBANDS =     -1749.91074546
  atomic energy  EATOM  =      5827.88310941
  Solvation  Ediel_sol  =        16.06233268
  ---------------------------------------------------
  free energy    TOTEN  =      -289.65285438 eV

  energy without entropy =     -289.47674811  energy(sigma->0) =     -289.56480125


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




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


    POTLOK:  cpu time   23.1684: real time   23.1981
    SETDIJ:  cpu time    0.7957: real time    0.7962
    EDDIAG:  cpu time    2.4322: real time    2.4348
  RMM-DIIS:  cpu time    7.1884: real time    7.1939
    ORTHCH:  cpu time    0.1853: real time    0.1853
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time   33.7705: real time   33.8089

 eigenvalue-minimisations  :  1491
 total energy-change (2. order) : 0.3711491E-05  (-0.2183955E-06)
 number of electron     150.0000012 magnetization       5.2456451
 augmentation part        7.0469376 magnetization       2.9857184

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000005      0.000000     -0.010461 electrons x Angstroem
 Tr[quadrupol]     -7016.991904

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction            0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.44063690
  Ewald energy   TEWEN  =     14806.86319968
  -Hartree energ DENC   =    -19713.77883097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       495.75729282
  PAW double counting   =     15255.08044882   -15273.86138240
  entropy T*S    EENTRO =        -0.17610830
  eigenvalues    EBANDS =     -1749.91892246
  atomic energy  EATOM  =      5827.88310941
  Solvation  Ediel_sol  =        16.05770583
  ---------------------------------------------------
  free energy    TOTEN  =      -289.65285067 eV

  energy without entropy =     -289.47674237  energy(sigma->0) =     -289.56479652


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.7089  1.0210  0.5201
  (the norm of the test charge is              1.0000)
       1 -58.6001       2 -58.4965       3 -58.6063       4 -58.4159       5 -57.9444
       6 -58.3643       7 -58.6782       8 -58.4790       9 -57.9752      10 -57.9631
      11 -58.6348      12 -58.4209      13 -58.4783      14 -58.3831      15 -58.4059
      16 -57.8939      17 -58.6593      18 -58.7973      19 -58.6400      20 -58.1843
      21 -58.6880      22 -58.8759      23 -59.0036      24 -59.3673      25 -58.6094
      26 -59.4417      27 -59.4083      28 -58.6572      29 -58.7895      30 -58.7992
      31 -72.9288      32 -73.7012      33 -72.7917      34 -53.2376      35 -41.9842
      36 -41.9625      37 -41.9736      38 -41.9764      39 -43.5599      40 -42.9225
      41 -42.5233      42 -42.3894
 
 
 
 E-fermi :  -2.6227     XC(G=0):  -2.1860     alpha+bet : -1.4534


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.4899      1.00000
      2     -22.8379      1.00000
      3     -21.8054      1.00000
      4     -21.4971      1.00000
      5     -21.1407      1.00000
      6     -20.6787      1.00000
      7     -20.3606      1.00000
      8     -20.0412      1.00000
      9     -19.3611      1.00000
     10     -18.9222      1.00000
     11     -18.7304      1.00000
     12     -18.3527      1.00000
     13     -17.9009      1.00000
     14     -17.5455      1.00000
     15     -17.4902      1.00000
     16     -17.2239      1.00000
     17     -16.3490      1.00000
     18     -16.0863      1.00000
     19     -15.7457      1.00000
     20     -15.2659      1.00000
     21     -15.0482      1.00000
     22     -14.5150      1.00000
     23     -14.3428      1.00000
     24     -14.0072      1.00000
     25     -13.5300      1.00000
     26     -13.0314      1.00000
     27     -12.7327      1.00000
     28     -12.5567      1.00000
     29     -12.2228      1.00000
     30     -12.1924      1.00000
     31     -11.7624      1.00000
     32     -11.3835      1.00000
     33     -11.2873      1.00000
     34     -11.1156      1.00000
     35     -10.9780      1.00000
     36     -10.8042      1.00000
     37     -10.3348      1.00000
     38     -10.2868      1.00000
     39     -10.1779      1.00000
     40      -9.9459      1.00000
     41      -9.8509      1.00000
     42      -9.8311      1.00000
     43      -9.4802      1.00000
     44      -9.4430      1.00000
     45      -9.2857      1.00000
     46      -9.2481      1.00000
     47      -9.1443      1.00000
     48      -9.0626      1.00000
     49      -8.8401      1.00000
     50      -8.6506      1.00000
     51      -8.5216      1.00000
     52      -8.3757      1.00000
     53      -8.2602      1.00000
     54      -7.9525      1.00000
     55      -7.9324      1.00000
     56      -7.8629      1.00000
     57      -7.7403      1.00000
     58      -7.6939      1.00000
     59      -7.4169      1.00000
     60      -7.4049      1.00000
     61      -6.9115      1.00000
     62      -6.6910      1.00000
     63      -6.4760      1.00000
     64      -6.4071      1.00000
     65      -6.3582      1.00000
     66      -6.1909      1.00000
     67      -6.0925      1.00000
     68      -5.6690      1.00000
     69      -5.5881      1.00000
     70      -5.4535      1.00000
     71      -5.4121      1.00000
     72      -5.2602      1.00000
     73      -5.1623      1.00000
     74      -4.8664      1.00000
     75      -4.4872      1.00000
     76      -3.1885      0.99652
     77      -3.0164      0.98086
     78      -2.5663      0.36264
     79      -1.5729      0.00003
     80      -1.1887      0.00000
     81      -0.8350      0.00000
     82      -0.6648      0.00000
     83      -0.4370      0.00000
     84      -0.1781      0.00000
     85      -0.0119      0.00000
     86       0.1063      0.00000
     87       0.1752      0.00000
     88       0.4087      0.00000
     89       0.6631      0.00000
     90       0.8346      0.00000
     91       0.9205      0.00000
     92       1.1364      0.00000
     93       1.2814      0.00000
     94       1.3536      0.00000
     95       1.3917      0.00000
     96       1.4056      0.00000
     97       1.4739      0.00000
     98       1.6670      0.00000
     99       1.7130      0.00000
    100       1.7561      0.00000
    101       1.8646      0.00000
    102       1.9007      0.00000
    103       2.0158      0.00000
    104       2.0228      0.00000
    105       2.0414      0.00000
    106       2.1127      0.00000
    107       2.2489      0.00000
    108       2.4872      0.00000
    109       2.5545      0.00000
    110       2.6178      0.00000
    111       2.6856      0.00000
    112       2.6943      0.00000
    113       2.7944      0.00000
    114       2.8773      0.00000
    115       2.8936      0.00000
    116       2.9137      0.00000
    117       2.9322      0.00000
    118       3.0402      0.00000

 k-point     2 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.4899      1.00000
      2     -22.8378      1.00000
      3     -21.8054      1.00000
      4     -21.4971      1.00000
      5     -21.1407      1.00000
      6     -20.6787      1.00000
      7     -20.3606      1.00000
      8     -20.0411      1.00000
      9     -19.3611      1.00000
     10     -18.9222      1.00000
     11     -18.7304      1.00000
     12     -18.3527      1.00000
     13     -17.9009      1.00000
     14     -17.5455      1.00000
     15     -17.4902      1.00000
     16     -17.2239      1.00000
     17     -16.3490      1.00000
     18     -16.0863      1.00000
     19     -15.7457      1.00000
     20     -15.2659      1.00000
     21     -15.0482      1.00000
     22     -14.5150      1.00000
     23     -14.3428      1.00000
     24     -14.0072      1.00000
     25     -13.5300      1.00000
     26     -13.0314      1.00000
     27     -12.7327      1.00000
     28     -12.5567      1.00000
     29     -12.2228      1.00000
     30     -12.1924      1.00000
     31     -11.7624      1.00000
     32     -11.3835      1.00000
     33     -11.2873      1.00000
     34     -11.1156      1.00000
     35     -10.9780      1.00000
     36     -10.8042      1.00000
     37     -10.3347      1.00000
     38     -10.2868      1.00000
     39     -10.1779      1.00000
     40      -9.9459      1.00000
     41      -9.8509      1.00000
     42      -9.8311      1.00000
     43      -9.4801      1.00000
     44      -9.4430      1.00000
     45      -9.2857      1.00000
     46      -9.2480      1.00000
     47      -9.1443      1.00000
     48      -9.0626      1.00000
     49      -8.8401      1.00000
     50      -8.6505      1.00000
     51      -8.5216      1.00000
     52      -8.3757      1.00000
     53      -8.2602      1.00000
     54      -7.9525      1.00000
     55      -7.9324      1.00000
     56      -7.8629      1.00000
     57      -7.7404      1.00000
     58      -7.6940      1.00000
     59      -7.4169      1.00000
     60      -7.4048      1.00000
     61      -6.9115      1.00000
     62      -6.6910      1.00000
     63      -6.4759      1.00000
     64      -6.4071      1.00000
     65      -6.3582      1.00000
     66      -6.1909      1.00000
     67      -6.0925      1.00000
     68      -5.6690      1.00000
     69      -5.5881      1.00000
     70      -5.4536      1.00000
     71      -5.4121      1.00000
     72      -5.2602      1.00000
     73      -5.1623      1.00000
     74      -4.8664      1.00000
     75      -4.4871      1.00000
     76      -3.1885      0.99652
     77      -3.0164      0.98086
     78      -2.5665      0.36294
     79      -1.5728      0.00003
     80      -1.1886      0.00000
     81      -0.8346      0.00000
     82      -0.6648      0.00000
     83      -0.4369      0.00000
     84      -0.1464      0.00000
     85      -0.0072      0.00000
     86       0.0546      0.00000
     87       0.1069      0.00000
     88       0.5836      0.00000
     89       0.6557      0.00000
     90       0.7946      0.00000
     91       0.9205      0.00000
     92       1.1122      0.00000
     93       1.1546      0.00000
     94       1.3186      0.00000
     95       1.4034      0.00000
     96       1.4817      0.00000
     97       1.5129      0.00000
     98       1.5731      0.00000
     99       1.6969      0.00000
    100       1.8136      0.00000
    101       1.8850      0.00000
    102       1.9807      0.00000
    103       2.0107      0.00000
    104       2.1109      0.00000
    105       2.1288      0.00000
    106       2.1758      0.00000
    107       2.3173      0.00000
    108       2.3512      0.00000
    109       2.4206      0.00000
    110       2.5193      0.00000
    111       2.5416      0.00000
    112       2.6130      0.00000
    113       2.7225      0.00000
    114       2.8758      0.00000
    115       2.9715      0.00000
    116       2.9832      0.00000
    117       3.0461      0.00000
    118       3.0509      0.00000

 k-point     3 :      -0.0000    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -23.4763      1.00000
      2     -22.8725      1.00000
      3     -21.7383      1.00000
      4     -21.5310      1.00000
      5     -21.2167      1.00000
      6     -20.7616      1.00000
      7     -20.0072      1.00000
      8     -19.8752      1.00000
      9     -19.5383      1.00000
     10     -19.2740      1.00000
     11     -18.6600      1.00000
     12     -18.2410      1.00000
     13     -18.1804      1.00000
     14     -17.8218      1.00000
     15     -17.3947      1.00000
     16     -16.8037      1.00000
     17     -16.2282      1.00000
     18     -15.9200      1.00000
     19     -15.5370      1.00000
     20     -15.3665      1.00000
     21     -15.1047      1.00000
     22     -14.7315      1.00000
     23     -14.3617      1.00000
     24     -13.9803      1.00000
     25     -13.3945      1.00000
     26     -13.0722      1.00000
     27     -12.9602      1.00000
     28     -12.8274      1.00000
     29     -12.5523      1.00000
     30     -12.1657      1.00000
     31     -11.8533      1.00000
     32     -11.4858      1.00000
     33     -11.0969      1.00000
     34     -10.9891      1.00000
     35     -10.6701      1.00000
     36     -10.5052      1.00000
     37     -10.4499      1.00000
     38     -10.1884      1.00000
     39     -10.1736      1.00000
     40      -9.9926      1.00000
     41      -9.7583      1.00000
     42      -9.7282      1.00000
     43      -9.6205      1.00000
     44      -9.3940      1.00000
     45      -9.2878      1.00000
     46      -9.2055      1.00000
     47      -9.0403      1.00000
     48      -8.9220      1.00000
     49      -8.8851      1.00000
     50      -8.7163      1.00000
     51      -8.6267      1.00000
     52      -8.4167      1.00000
     53      -8.2422      1.00000
     54      -8.1103      1.00000
     55      -7.8905      1.00000
     56      -7.8413      1.00000
     57      -7.5717      1.00000
     58      -7.4638      1.00000
     59      -7.2367      1.00000
     60      -7.1929      1.00000
     61      -7.0312      1.00000
     62      -7.0136      1.00000
     63      -6.7514      1.00000
     64      -6.7159      1.00000
     65      -6.4879      1.00000
     66      -6.1896      1.00000
     67      -6.0084      1.00000
     68      -5.8006      1.00000
     69      -5.6051      1.00000
     70      -5.5987      1.00000
     71      -5.4910      1.00000
     72      -5.3813      1.00000
     73      -5.0201      1.00000
     74      -4.8177      1.00000
     75      -3.8536      1.00000
     76      -3.2292      0.99768
     77      -2.9619      0.96745
     78      -2.7597      0.79725
     79      -1.9596      0.00132
     80      -1.3955      0.00000
     81      -0.8815      0.00000
     82      -0.3993      0.00000
     83      -0.3077      0.00000
     84      -0.0373      0.00000
     85       0.1470      0.00000
     86       0.2513      0.00000
     87       0.4938      0.00000
     88       0.5586      0.00000
     89       0.6954      0.00000
     90       0.8070      0.00000
     91       0.8279      0.00000
     92       0.9969      0.00000
     93       0.9978      0.00000
     94       1.0561      0.00000
     95       1.2958      0.00000
     96       1.4327      0.00000
     97       1.4690      0.00000
     98       1.5502      0.00000
     99       1.5685      0.00000
    100       1.7512      0.00000
    101       1.9302      0.00000
    102       2.0184      0.00000
    103       2.0310      0.00000
    104       2.0591      0.00000
    105       2.1142      0.00000
    106       2.2015      0.00000
    107       2.2846      0.00000
    108       2.2980      0.00000
    109       2.4887      0.00000
    110       2.5647      0.00000
    111       2.5821      0.00000
    112       2.6856      0.00000
    113       2.7005      0.00000
    114       2.7139      0.00000
    115       2.7658      0.00000
    116       3.0003      0.00000
    117       3.1071      0.00000
    118       3.1740      0.00000

 k-point     4 :       0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -23.4763      1.00000
      2     -22.8725      1.00000
      3     -21.7383      1.00000
      4     -21.5310      1.00000
      5     -21.2167      1.00000
      6     -20.7616      1.00000
      7     -20.0072      1.00000
      8     -19.8752      1.00000
      9     -19.5383      1.00000
     10     -19.2740      1.00000
     11     -18.6600      1.00000
     12     -18.2410      1.00000
     13     -18.1804      1.00000
     14     -17.8218      1.00000
     15     -17.3946      1.00000
     16     -16.8037      1.00000
     17     -16.2282      1.00000
     18     -15.9200      1.00000
     19     -15.5370      1.00000
     20     -15.3665      1.00000
     21     -15.1047      1.00000
     22     -14.7315      1.00000
     23     -14.3617      1.00000
     24     -13.9803      1.00000
     25     -13.3945      1.00000
     26     -13.0722      1.00000
     27     -12.9602      1.00000
     28     -12.8274      1.00000
     29     -12.5523      1.00000
     30     -12.1657      1.00000
     31     -11.8533      1.00000
     32     -11.4858      1.00000
     33     -11.0970      1.00000
     34     -10.9891      1.00000
     35     -10.6701      1.00000
     36     -10.5052      1.00000
     37     -10.4498      1.00000
     38     -10.1884      1.00000
     39     -10.1736      1.00000
     40      -9.9926      1.00000
     41      -9.7583      1.00000
     42      -9.7282      1.00000
     43      -9.6205      1.00000
     44      -9.3940      1.00000
     45      -9.2877      1.00000
     46      -9.2055      1.00000
     47      -9.0403      1.00000
     48      -8.9220      1.00000
     49      -8.8851      1.00000
     50      -8.7163      1.00000
     51      -8.6267      1.00000
     52      -8.4167      1.00000
     53      -8.2422      1.00000
     54      -8.1103      1.00000
     55      -7.8905      1.00000
     56      -7.8414      1.00000
     57      -7.5717      1.00000
     58      -7.4638      1.00000
     59      -7.2368      1.00000
     60      -7.1929      1.00000
     61      -7.0313      1.00000
     62      -7.0136      1.00000
     63      -6.7514      1.00000
     64      -6.7159      1.00000
     65      -6.4878      1.00000
     66      -6.1896      1.00000
     67      -6.0084      1.00000
     68      -5.8006      1.00000
     69      -5.6051      1.00000
     70      -5.5986      1.00000
     71      -5.4910      1.00000
     72      -5.3813      1.00000
     73      -5.0201      1.00000
     74      -4.8177      1.00000
     75      -3.8536      1.00000
     76      -3.2293      0.99768
     77      -2.9619      0.96745
     78      -2.7597      0.79738
     79      -1.9596      0.00132
     80      -1.3956      0.00000
     81      -0.8812      0.00000
     82      -0.3985      0.00000
     83      -0.3076      0.00000
     84      -0.0076      0.00000
     85       0.1504      0.00000
     86       0.1741      0.00000
     87       0.4636      0.00000
     88       0.6388      0.00000
     89       0.6914      0.00000
     90       0.8217      0.00000
     91       0.8465      0.00000
     92       0.9762      0.00000
     93       1.0311      0.00000
     94       1.0835      0.00000
     95       1.2885      0.00000
     96       1.3107      0.00000
     97       1.4243      0.00000
     98       1.5937      0.00000
     99       1.6796      0.00000
    100       1.7319      0.00000
    101       1.8541      0.00000
    102       1.9083      0.00000
    103       2.0066      0.00000
    104       2.1147      0.00000
    105       2.1938      0.00000
    106       2.2526      0.00000
    107       2.2950      0.00000
    108       2.3783      0.00000
    109       2.4676      0.00000
    110       2.4709      0.00000
    111       2.5995      0.00000
    112       2.6409      0.00000
    113       2.6663      0.00000
    114       2.8053      0.00000
    115       2.8572      0.00000
    116       2.9760      0.00000
    117       3.0557      0.00000
    118       3.1011      0.00000

 k-point     5 :      -0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -23.4763      1.00000
      2     -22.8725      1.00000
      3     -21.7383      1.00000
      4     -21.5310      1.00000
      5     -21.2167      1.00000
      6     -20.7616      1.00000
      7     -20.0072      1.00000
      8     -19.8752      1.00000
      9     -19.5383      1.00000
     10     -19.2740      1.00000
     11     -18.6600      1.00000
     12     -18.2410      1.00000
     13     -18.1804      1.00000
     14     -17.8218      1.00000
     15     -17.3946      1.00000
     16     -16.8037      1.00000
     17     -16.2282      1.00000
     18     -15.9200      1.00000
     19     -15.5370      1.00000
     20     -15.3665      1.00000
     21     -15.1047      1.00000
     22     -14.7315      1.00000
     23     -14.3617      1.00000
     24     -13.9803      1.00000
     25     -13.3945      1.00000
     26     -13.0722      1.00000
     27     -12.9602      1.00000
     28     -12.8274      1.00000
     29     -12.5523      1.00000
     30     -12.1657      1.00000
     31     -11.8533      1.00000
     32     -11.4857      1.00000
     33     -11.0970      1.00000
     34     -10.9891      1.00000
     35     -10.6701      1.00000
     36     -10.5052      1.00000
     37     -10.4499      1.00000
     38     -10.1884      1.00000
     39     -10.1736      1.00000
     40      -9.9926      1.00000
     41      -9.7583      1.00000
     42      -9.7282      1.00000
     43      -9.6205      1.00000
     44      -9.3940      1.00000
     45      -9.2878      1.00000
     46      -9.2055      1.00000
     47      -9.0403      1.00000
     48      -8.9220      1.00000
     49      -8.8851      1.00000
     50      -8.7163      1.00000
     51      -8.6267      1.00000
     52      -8.4167      1.00000
     53      -8.2422      1.00000
     54      -8.1103      1.00000
     55      -7.8905      1.00000
     56      -7.8414      1.00000
     57      -7.5717      1.00000
     58      -7.4638      1.00000
     59      -7.2368      1.00000
     60      -7.1930      1.00000
     61      -7.0312      1.00000
     62      -7.0136      1.00000
     63      -6.7514      1.00000
     64      -6.7158      1.00000
     65      -6.4879      1.00000
     66      -6.1896      1.00000
     67      -6.0084      1.00000
     68      -5.8006      1.00000
     69      -5.6051      1.00000
     70      -5.5987      1.00000
     71      -5.4910      1.00000
     72      -5.3813      1.00000
     73      -5.0201      1.00000
     74      -4.8177      1.00000
     75      -3.8536      1.00000
     76      -3.2293      0.99768
     77      -2.9619      0.96745
     78      -2.7597      0.79732
     79      -1.9596      0.00132
     80      -1.3955      0.00000
     81      -0.8814      0.00000
     82      -0.3983      0.00000
     83      -0.3076      0.00000
     84      -0.0066      0.00000
     85       0.1487      0.00000
     86       0.1706      0.00000
     87       0.4808      0.00000
     88       0.6325      0.00000
     89       0.7005      0.00000
     90       0.8052      0.00000
     91       0.8154      0.00000
     92       0.9859      0.00000
     93       1.0282      0.00000
     94       1.1509      0.00000
     95       1.2732      0.00000
     96       1.2921      0.00000
     97       1.4386      0.00000
     98       1.5836      0.00000
     99       1.6536      0.00000
    100       1.7041      0.00000
    101       1.8513      0.00000
    102       1.9085      0.00000
    103       2.0205      0.00000
    104       2.1223      0.00000
    105       2.1942      0.00000
    106       2.2881      0.00000
    107       2.3172      0.00000
    108       2.3713      0.00000
    109       2.4611      0.00000
    110       2.4957      0.00000
    111       2.5857      0.00000
    112       2.6125      0.00000
    113       2.6981      0.00000
    114       2.7597      0.00000
    115       2.8205      0.00000
    116       3.0249      0.00000
    117       3.0703      0.00000
    118       3.0774      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.4635      1.00000
      2     -22.8092      1.00000
      3     -21.7975      1.00000
      4     -21.5058      1.00000
      5     -21.1276      1.00000
      6     -20.6595      1.00000
      7     -20.3354      1.00000
      8     -20.0102      1.00000
      9     -19.3299      1.00000
     10     -18.8897      1.00000
     11     -18.7154      1.00000
     12     -18.3153      1.00000
     13     -17.8935      1.00000
     14     -17.5343      1.00000
     15     -17.4525      1.00000
     16     -17.1873      1.00000
     17     -16.3049      1.00000
     18     -16.0384      1.00000
     19     -15.7282      1.00000
     20     -15.2352      1.00000
     21     -15.0063      1.00000
     22     -14.4776      1.00000
     23     -14.3233      1.00000
     24     -13.9860      1.00000
     25     -13.5032      1.00000
     26     -13.0002      1.00000
     27     -12.6921      1.00000
     28     -12.5372      1.00000
     29     -12.2092      1.00000
     30     -12.1561      1.00000
     31     -11.7436      1.00000
     32     -11.3502      1.00000
     33     -11.2597      1.00000
     34     -11.0892      1.00000
     35     -10.9495      1.00000
     36     -10.7235      1.00000
     37     -10.3112      1.00000
     38     -10.2630      1.00000
     39     -10.1363      1.00000
     40      -9.9191      1.00000
     41      -9.8227      1.00000
     42      -9.8090      1.00000
     43      -9.4548      1.00000
     44      -9.3921      1.00000
     45      -9.2492      1.00000
     46      -9.1781      1.00000
     47      -9.0831      1.00000
     48      -9.0286      1.00000
     49      -8.8152      1.00000
     50      -8.6336      1.00000
     51      -8.3401      1.00000
     52      -8.3178      1.00000
     53      -8.1587      1.00000
     54      -7.9075      1.00000
     55      -7.8715      1.00000
     56      -7.7949      1.00000
     57      -7.7129      1.00000
     58      -7.5401      1.00000
     59      -7.2761      1.00000
     60      -7.0712      1.00000
     61      -6.8354      1.00000
     62      -6.6107      1.00000
     63      -6.4338      1.00000
     64      -6.2489      1.00000
     65      -6.0179      1.00000
     66      -5.9157      1.00000
     67      -5.8913      1.00000
     68      -5.4614      1.00000
     69      -5.1653      1.00000
     70      -4.7959      1.00000
     71      -4.5555      1.00000
     72      -2.8094      0.86609
     73      -2.5647      0.35884
     74      -2.0036      0.00204
     75      -1.7731      0.00020
     76      -1.7655      0.00019
     77      -1.3308      0.00000
     78      -1.1325      0.00000
     79      -0.9928      0.00000
     80      -0.6947      0.00000
     81      -0.6467      0.00000
     82      -0.6350      0.00000
     83      -0.3816      0.00000
     84      -0.0694      0.00000
     85       0.0759      0.00000
     86       0.2743      0.00000
     87       0.3959      0.00000
     88       0.5309      0.00000
     89       0.7250      0.00000
     90       0.8778      0.00000
     91       1.2360      0.00000
     92       1.3058      0.00000
     93       1.3623      0.00000
     94       1.3933      0.00000
     95       1.4276      0.00000
     96       1.4371      0.00000
     97       1.6703      0.00000
     98       1.7062      0.00000
     99       1.7707      0.00000
    100       1.8090      0.00000
    101       1.9417      0.00000
    102       1.9444      0.00000
    103       2.0661      0.00000
    104       2.1093      0.00000
    105       2.1142      0.00000
    106       2.1684      0.00000
    107       2.2938      0.00000
    108       2.6000      0.00000
    109       2.6174      0.00000
    110       2.6443      0.00000
    111       2.7215      0.00000
    112       2.7595      0.00000
    113       2.9143      0.00000
    114       2.9194      0.00000
    115       2.9256      0.00000
    116       2.9656      0.00000
    117       3.0836      0.00000
    118       3.1081      0.00000

 k-point     2 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.4635      1.00000
      2     -22.8092      1.00000
      3     -21.7975      1.00000
      4     -21.5058      1.00000
      5     -21.1276      1.00000
      6     -20.6595      1.00000
      7     -20.3354      1.00000
      8     -20.0101      1.00000
      9     -19.3299      1.00000
     10     -18.8897      1.00000
     11     -18.7154      1.00000
     12     -18.3153      1.00000
     13     -17.8935      1.00000
     14     -17.5344      1.00000
     15     -17.4525      1.00000
     16     -17.1873      1.00000
     17     -16.3049      1.00000
     18     -16.0384      1.00000
     19     -15.7282      1.00000
     20     -15.2352      1.00000
     21     -15.0064      1.00000
     22     -14.4776      1.00000
     23     -14.3233      1.00000
     24     -13.9860      1.00000
     25     -13.5032      1.00000
     26     -13.0002      1.00000
     27     -12.6921      1.00000
     28     -12.5372      1.00000
     29     -12.2092      1.00000
     30     -12.1561      1.00000
     31     -11.7437      1.00000
     32     -11.3502      1.00000
     33     -11.2597      1.00000
     34     -11.0892      1.00000
     35     -10.9495      1.00000
     36     -10.7235      1.00000
     37     -10.3112      1.00000
     38     -10.2630      1.00000
     39     -10.1363      1.00000
     40      -9.9191      1.00000
     41      -9.8228      1.00000
     42      -9.8089      1.00000
     43      -9.4547      1.00000
     44      -9.3921      1.00000
     45      -9.2492      1.00000
     46      -9.1780      1.00000
     47      -9.0831      1.00000
     48      -9.0286      1.00000
     49      -8.8152      1.00000
     50      -8.6336      1.00000
     51      -8.3401      1.00000
     52      -8.3178      1.00000
     53      -8.1587      1.00000
     54      -7.9075      1.00000
     55      -7.8714      1.00000
     56      -7.7949      1.00000
     57      -7.7129      1.00000
     58      -7.5403      1.00000
     59      -7.2762      1.00000
     60      -7.0711      1.00000
     61      -6.8354      1.00000
     62      -6.6107      1.00000
     63      -6.4337      1.00000
     64      -6.2489      1.00000
     65      -6.0179      1.00000
     66      -5.9157      1.00000
     67      -5.8913      1.00000
     68      -5.4614      1.00000
     69      -5.1653      1.00000
     70      -4.7959      1.00000
     71      -4.5555      1.00000
     72      -2.8095      0.86617
     73      -2.5647      0.35887
     74      -2.0035      0.00204
     75      -1.7732      0.00020
     76      -1.7655      0.00019
     77      -1.3308      0.00000
     78      -1.1325      0.00000
     79      -0.9927      0.00000
     80      -0.6944      0.00000
     81      -0.6467      0.00000
     82      -0.6346      0.00000
     83      -0.3816      0.00000
     84      -0.0583      0.00000
     85       0.0810      0.00000
     86       0.2726      0.00000
     87       0.2747      0.00000
     88       0.7287      0.00000
     89       0.7682      0.00000
     90       0.8274      0.00000
     91       1.1257      0.00000
     92       1.2003      0.00000
     93       1.3371      0.00000
     94       1.3945      0.00000
     95       1.5102      0.00000
     96       1.5462      0.00000
     97       1.5764      0.00000
     98       1.6212      0.00000
     99       1.7383      0.00000
    100       1.9536      0.00000
    101       1.9615      0.00000
    102       2.0137      0.00000
    103       2.1193      0.00000
    104       2.1562      0.00000
    105       2.1567      0.00000
    106       2.2227      0.00000
    107       2.3655      0.00000
    108       2.4117      0.00000
    109       2.4747      0.00000
    110       2.5661      0.00000
    111       2.5889      0.00000
    112       2.6845      0.00000
    113       2.8779      0.00000
    114       2.9727      0.00000
    115       3.0143      0.00000
    116       3.0236      0.00000
    117       3.1194      0.00000
    118       3.1707      0.00000

 k-point     3 :      -0.0000    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -23.4498      1.00000
      2     -22.8443      1.00000
      3     -21.7376      1.00000
      4     -21.5313      1.00000
      5     -21.2004      1.00000
      6     -20.7412      1.00000
      7     -19.9809      1.00000
      8     -19.8495      1.00000
      9     -19.5096      1.00000
     10     -19.2582      1.00000
     11     -18.6377      1.00000
     12     -18.2068      1.00000
     13     -18.1475      1.00000
     14     -17.7838      1.00000
     15     -17.3749      1.00000
     16     -16.7814      1.00000
     17     -16.2049      1.00000
     18     -15.8602      1.00000
     19     -15.5048      1.00000
     20     -15.3435      1.00000
     21     -15.0734      1.00000
     22     -14.6986      1.00000
     23     -14.3380      1.00000
     24     -13.9650      1.00000
     25     -13.3556      1.00000
     26     -13.0391      1.00000
     27     -12.9325      1.00000
     28     -12.7920      1.00000
     29     -12.5290      1.00000
     30     -12.1474      1.00000
     31     -11.8086      1.00000
     32     -11.4574      1.00000
     33     -11.0570      1.00000
     34     -10.9638      1.00000
     35     -10.6290      1.00000
     36     -10.4693      1.00000
     37     -10.4203      1.00000
     38     -10.1652      1.00000
     39     -10.1459      1.00000
     40      -9.9569      1.00000
     41      -9.7376      1.00000
     42      -9.6859      1.00000
     43      -9.5814      1.00000
     44      -9.3533      1.00000
     45      -9.2660      1.00000
     46      -9.1502      1.00000
     47      -9.0109      1.00000
     48      -8.8889      1.00000
     49      -8.8305      1.00000
     50      -8.6243      1.00000
     51      -8.5596      1.00000
     52      -8.3740      1.00000
     53      -8.1735      1.00000
     54      -8.0021      1.00000
     55      -7.8667      1.00000
     56      -7.5626      1.00000
     57      -7.4724      1.00000
     58      -7.3055      1.00000
     59      -7.1459      1.00000
     60      -7.1135      1.00000
     61      -6.9418      1.00000
     62      -6.8391      1.00000
     63      -6.7156      1.00000
     64      -6.5724      1.00000
     65      -6.1296      1.00000
     66      -6.0832      1.00000
     67      -5.8158      1.00000
     68      -5.5257      1.00000
     69      -5.2748      1.00000
     70      -4.8755      1.00000
     71      -3.8039      0.99999
     72      -2.8952      0.93846
     73      -2.6177      0.48741
     74      -2.2612      0.02619
     75      -1.7660      0.00019
     76      -1.7063      0.00010
     77      -1.5393      0.00002
     78      -1.3212      0.00000
     79      -1.1248      0.00000
     80      -0.6571      0.00000
     81      -0.6367      0.00000
     82      -0.3066      0.00000
     83      -0.2111      0.00000
     84       0.0791      0.00000
     85       0.2213      0.00000
     86       0.5043      0.00000
     87       0.5579      0.00000
     88       0.6900      0.00000
     89       0.7958      0.00000
     90       0.9015      0.00000
     91       0.9791      0.00000
     92       1.0554      0.00000
     93       1.1145      0.00000
     94       1.1296      0.00000
     95       1.3428      0.00000
     96       1.5122      0.00000
     97       1.5328      0.00000
     98       1.5856      0.00000
     99       1.6039      0.00000
    100       1.9260      0.00000
    101       1.9896      0.00000
    102       2.0773      0.00000
    103       2.0800      0.00000
    104       2.1222      0.00000
    105       2.2315      0.00000
    106       2.2590      0.00000
    107       2.3419      0.00000
    108       2.3853      0.00000
    109       2.6029      0.00000
    110       2.6485      0.00000
    111       2.6695      0.00000
    112       2.7262      0.00000
    113       2.7386      0.00000
    114       2.7526      0.00000
    115       2.8760      0.00000
    116       3.0520      0.00000
    117       3.2354      0.00000
    118       3.3080      0.00000

 k-point     4 :       0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -23.4498      1.00000
      2     -22.8443      1.00000
      3     -21.7376      1.00000
      4     -21.5313      1.00000
      5     -21.2004      1.00000
      6     -20.7412      1.00000
      7     -19.9809      1.00000
      8     -19.8495      1.00000
      9     -19.5096      1.00000
     10     -19.2582      1.00000
     11     -18.6377      1.00000
     12     -18.2068      1.00000
     13     -18.1475      1.00000
     14     -17.7838      1.00000
     15     -17.3749      1.00000
     16     -16.7814      1.00000
     17     -16.2049      1.00000
     18     -15.8602      1.00000
     19     -15.5048      1.00000
     20     -15.3435      1.00000
     21     -15.0734      1.00000
     22     -14.6986      1.00000
     23     -14.3380      1.00000
     24     -13.9650      1.00000
     25     -13.3557      1.00000
     26     -13.0391      1.00000
     27     -12.9325      1.00000
     28     -12.7919      1.00000
     29     -12.5290      1.00000
     30     -12.1474      1.00000
     31     -11.8086      1.00000
     32     -11.4574      1.00000
     33     -11.0570      1.00000
     34     -10.9638      1.00000
     35     -10.6290      1.00000
     36     -10.4693      1.00000
     37     -10.4202      1.00000
     38     -10.1652      1.00000
     39     -10.1459      1.00000
     40      -9.9569      1.00000
     41      -9.7376      1.00000
     42      -9.6859      1.00000
     43      -9.5814      1.00000
     44      -9.3533      1.00000
     45      -9.2660      1.00000
     46      -9.1502      1.00000
     47      -9.0109      1.00000
     48      -8.8889      1.00000
     49      -8.8305      1.00000
     50      -8.6243      1.00000
     51      -8.5597      1.00000
     52      -8.3741      1.00000
     53      -8.1735      1.00000
     54      -8.0021      1.00000
     55      -7.8667      1.00000
     56      -7.5627      1.00000
     57      -7.4724      1.00000
     58      -7.3055      1.00000
     59      -7.1460      1.00000
     60      -7.1136      1.00000
     61      -6.9418      1.00000
     62      -6.8391      1.00000
     63      -6.7156      1.00000
     64      -6.5724      1.00000
     65      -6.1296      1.00000
     66      -6.0832      1.00000
     67      -5.8158      1.00000
     68      -5.5257      1.00000
     69      -5.2748      1.00000
     70      -4.8755      1.00000
     71      -3.8039      0.99999
     72      -2.8953      0.93850
     73      -2.6177      0.48740
     74      -2.2611      0.02619
     75      -1.7660      0.00019
     76      -1.7063      0.00010
     77      -1.5394      0.00002
     78      -1.3211      0.00000
     79      -1.1249      0.00000
     80      -0.6567      0.00000
     81      -0.6364      0.00000
     82      -0.3059      0.00000
     83      -0.2110      0.00000
     84       0.0960      0.00000
     85       0.2243      0.00000
     86       0.3795      0.00000
     87       0.5954      0.00000
     88       0.7919      0.00000
     89       0.8288      0.00000
     90       0.9090      0.00000
     91       0.9251      0.00000
     92       1.0248      0.00000
     93       1.0943      0.00000
     94       1.2635      0.00000
     95       1.3502      0.00000
     96       1.3681      0.00000
     97       1.4545      0.00000
     98       1.6813      0.00000
     99       1.7335      0.00000
    100       1.7721      0.00000
    101       1.9047      0.00000
    102       1.9629      0.00000
    103       2.1796      0.00000
    104       2.1847      0.00000
    105       2.3125      0.00000
    106       2.3140      0.00000
    107       2.3894      0.00000
    108       2.4196      0.00000
    109       2.5208      0.00000
    110       2.5314      0.00000
    111       2.6758      0.00000
    112       2.6839      0.00000
    113       2.7420      0.00000
    114       2.8983      0.00000
    115       2.9051      0.00000
    116       3.0549      0.00000
    117       3.1333      0.00000
    118       3.2449      0.00000

 k-point     5 :      -0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -23.4498      1.00000
      2     -22.8443      1.00000
      3     -21.7376      1.00000
      4     -21.5313      1.00000
      5     -21.2004      1.00000
      6     -20.7412      1.00000
      7     -19.9809      1.00000
      8     -19.8495      1.00000
      9     -19.5096      1.00000
     10     -19.2582      1.00000
     11     -18.6377      1.00000
     12     -18.2068      1.00000
     13     -18.1475      1.00000
     14     -17.7838      1.00000
     15     -17.3749      1.00000
     16     -16.7814      1.00000
     17     -16.2049      1.00000
     18     -15.8602      1.00000
     19     -15.5048      1.00000
     20     -15.3435      1.00000
     21     -15.0734      1.00000
     22     -14.6986      1.00000
     23     -14.3380      1.00000
     24     -13.9650      1.00000
     25     -13.3557      1.00000
     26     -13.0391      1.00000
     27     -12.9325      1.00000
     28     -12.7920      1.00000
     29     -12.5290      1.00000
     30     -12.1474      1.00000
     31     -11.8086      1.00000
     32     -11.4574      1.00000
     33     -11.0570      1.00000
     34     -10.9638      1.00000
     35     -10.6290      1.00000
     36     -10.4693      1.00000
     37     -10.4203      1.00000
     38     -10.1652      1.00000
     39     -10.1459      1.00000
     40      -9.9569      1.00000
     41      -9.7376      1.00000
     42      -9.6859      1.00000
     43      -9.5814      1.00000
     44      -9.3533      1.00000
     45      -9.2660      1.00000
     46      -9.1502      1.00000
     47      -9.0109      1.00000
     48      -8.8889      1.00000
     49      -8.8305      1.00000
     50      -8.6243      1.00000
     51      -8.5596      1.00000
     52      -8.3741      1.00000
     53      -8.1735      1.00000
     54      -8.0021      1.00000
     55      -7.8667      1.00000
     56      -7.5627      1.00000
     57      -7.4724      1.00000
     58      -7.3056      1.00000
     59      -7.1460      1.00000
     60      -7.1136      1.00000
     61      -6.9417      1.00000
     62      -6.8391      1.00000
     63      -6.7156      1.00000
     64      -6.5724      1.00000
     65      -6.1296      1.00000
     66      -6.0832      1.00000
     67      -5.8158      1.00000
     68      -5.5257      1.00000
     69      -5.2748      1.00000
     70      -4.8755      1.00000
     71      -3.8039      0.99999
     72      -2.8952      0.93848
     73      -2.6177      0.48741
     74      -2.2612      0.02619
     75      -1.7660      0.00019
     76      -1.7063      0.00010
     77      -1.5394      0.00002
     78      -1.3211      0.00000
     79      -1.1249      0.00000
     80      -0.6568      0.00000
     81      -0.6369      0.00000
     82      -0.3060      0.00000
     83      -0.2109      0.00000
     84       0.0941      0.00000
     85       0.2225      0.00000
     86       0.3971      0.00000
     87       0.5786      0.00000
     88       0.8042      0.00000
     89       0.8058      0.00000
     90       0.8992      0.00000
     91       0.9581      0.00000
     92       1.0349      0.00000
     93       1.0917      0.00000
     94       1.2437      0.00000
     95       1.3507      0.00000
     96       1.3707      0.00000
     97       1.4625      0.00000
     98       1.6729      0.00000
     99       1.7277      0.00000
    100       1.7521      0.00000
    101       1.9048      0.00000
    102       1.9695      0.00000
    103       2.1835      0.00000
    104       2.1841      0.00000
    105       2.3015      0.00000
    106       2.3620      0.00000
    107       2.3829      0.00000
    108       2.4125      0.00000
    109       2.5319      0.00000
    110       2.5349      0.00000
    111       2.6616      0.00000
    112       2.6765      0.00000
    113       2.7918      0.00000
    114       2.8597      0.00000
    115       2.8651      0.00000
    116       3.0738      0.00000
    117       3.1725      0.00000
    118       3.2063      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
 10.250  13.631  -0.000  -0.000   0.001   0.001  -0.000  -0.002
 13.631  18.128  -0.001  -0.000   0.001   0.001  -0.000  -0.003
 -0.000  -0.001  -4.255   0.000   0.001   8.319  -0.000  -0.001
 -0.000  -0.000   0.000  -4.222  -0.000  -0.000   8.261   0.000
  0.001   0.001   0.001  -0.000  -4.255  -0.001   0.000   8.320
  0.001   0.001   8.319  -0.000  -0.001 -18.405   0.000   0.002
 -0.000  -0.000  -0.000   8.261   0.000   0.000 -18.304  -0.000
 -0.002  -0.003  -0.001   0.000   8.320   0.002  -0.000 -18.406
 pseudopotential strength for first ion, spin component:           2
 10.252  13.634  -0.000  -0.000   0.001   0.001  -0.000  -0.002
 13.634  18.132  -0.001  -0.000   0.001   0.001  -0.000  -0.003
 -0.000  -0.001  -4.257   0.000   0.001   8.323  -0.000  -0.001
 -0.000  -0.000   0.000  -4.226  -0.000  -0.000   8.268   0.000
  0.001   0.001   0.001  -0.000  -4.257  -0.001   0.000   8.323
  0.001   0.001   8.323  -0.000  -0.001 -18.411   0.000   0.002
 -0.000  -0.000  -0.000   8.268   0.000   0.000 -18.315  -0.000
 -0.002  -0.003  -0.001   0.000   8.323   0.002  -0.000 -18.411
 total augmentation occupancy for first ion, spin component:           1
  8.488  -3.809   0.019   0.000   0.035   0.003   0.000   0.007
 -3.809   1.765  -0.010  -0.000  -0.027  -0.002  -0.000  -0.004
  0.019  -0.010   1.841  -0.000  -0.006   0.176  -0.000  -0.000
  0.000  -0.000  -0.000   1.204   0.000  -0.000   0.077   0.000
  0.035  -0.027  -0.006   0.000   1.831  -0.000   0.000   0.173
  0.003  -0.002   0.176  -0.000  -0.000   0.018  -0.000  -0.000
  0.000  -0.000  -0.000   0.077   0.000  -0.000   0.005   0.000
  0.007  -0.004  -0.000   0.000   0.173  -0.000   0.000   0.018
 total augmentation occupancy for first ion, spin component:           2
  0.008  -0.006   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.006   0.004  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.002   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.013   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   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 ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.876   1.790   0.000   2.666
    2        0.871   1.780   0.000   2.651
    3        0.872   1.776   0.000   2.649
    4        0.874   1.773   0.000   2.648
    5        0.874   1.774   0.000   2.647
    6        0.868   1.783   0.000   2.651
    7        0.867   1.752   0.000   2.619
    8        0.869   1.776   0.000   2.644
    9        0.873   1.771   0.000   2.644
   10        0.871   1.770   0.000   2.641
   11        0.875   1.786   0.000   2.661
   12        0.874   1.774   0.000   2.648
   13        0.870   1.782   0.000   2.653
   14        0.874   1.772   0.000   2.646
   15        0.874   1.772   0.000   2.646
   16        0.875   1.780   0.000   2.655
   17        0.877   1.805   0.000   2.682
   18        0.876   1.783   0.000   2.660
   19        0.872   1.787   0.000   2.658
   20        0.883   1.823   0.000   2.707
   21        0.882   1.804   0.000   2.686
   22        0.867   1.794   0.000   2.661
   23        0.881   1.764   0.000   2.645
   24        0.861   1.736   0.000   2.597
   25        0.859   1.764   0.000   2.622
   26        0.863   1.755   0.000   2.618
   27        0.888   1.790   0.000   2.679
   28        0.890   1.846   0.000   2.736
   29        0.876   1.796   0.000   2.672
   30        0.881   1.806   0.000   2.686
   31        1.241   2.683   0.000   3.925
   32        1.248   2.718   0.000   3.965
   33        1.240   2.705   0.000   3.946
   34        0.286   0.285   4.943   5.514
   35        0.659   0.050   0.000   0.709
   36        0.660   0.050   0.000   0.709
   37        0.660   0.050   0.000   0.709
   38        0.659   0.050   0.000   0.709
   39        0.649   0.091   0.000   0.740
   40        0.660   0.051   0.000   0.711
   41        0.666   0.052   0.000   0.718
   42        0.665   0.052   0.000   0.717
--------------------------------------------------
tot         35.506  62.299   4.943 102.749
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.001  -0.008   0.000  -0.009
    2        0.001   0.021   0.000   0.022
    3       -0.000  -0.005   0.000  -0.006
    4       -0.003  -0.021   0.000  -0.024
    5        0.004   0.077   0.000   0.081
    6        0.001   0.017   0.000   0.018
    7       -0.001  -0.008   0.000  -0.009
    8        0.001   0.021   0.000   0.023
    9        0.004   0.080   0.000   0.084
   10        0.005   0.080   0.000   0.085
   11       -0.001  -0.010   0.000  -0.011
   12       -0.003  -0.021   0.000  -0.024
   13        0.001   0.021   0.000   0.023
   14       -0.002  -0.020   0.000  -0.023
   15       -0.003  -0.020   0.000  -0.023
   16        0.004   0.076   0.000   0.080
   17        0.000   0.006   0.000   0.007
   18       -0.000  -0.004   0.000  -0.004
   19        0.001   0.002   0.000   0.003
   20        0.000   0.001   0.000   0.001
   21        0.001   0.003   0.000   0.004
   22        0.000  -0.008   0.000  -0.008
   23        0.001  -0.020   0.000  -0.019
   24        0.001   0.008   0.000   0.009
   25        0.000   0.003   0.000   0.003
   26        0.001   0.005   0.000   0.006
   27        0.005   0.015   0.000   0.021
   28        0.002   0.008   0.000   0.010
   29        0.000   0.007   0.000   0.008
   30       -0.000  -0.000   0.000  -0.000
   31        0.014   0.021   0.000   0.035
   32       -0.000   0.001   0.000   0.001
   33       -0.006  -0.046   0.000  -0.052
   34        0.084   0.039   4.129   4.251
   35       -0.003   0.001   0.000  -0.002
   36       -0.003   0.001   0.000  -0.001
   37       -0.003   0.001   0.000  -0.001
   38       -0.003   0.001   0.000  -0.002
   39        0.006  -0.000   0.000   0.006
   40        0.004   0.002   0.000   0.005
   41        0.001  -0.001   0.000   0.000
   42       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.113   0.326   4.129   4.567
 
    CHARGE:  cpu time    0.8246: real time    0.8251
    FORLOC:  cpu time    0.0963: real time    0.0963
    FORNL :  cpu time    3.8576: real time    3.8598
    FORCOR:  cpu time    7.5710: real time    7.5775
    FORHAR:  cpu time    0.1778: real time    0.1778
    MIXING:  cpu time    0.0177: real time    0.0177
    OFIELD:  cpu time    0.0000: real time    0.0000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2516.45
      direct lattice vectors                 reciprocal lattice vectors
    17.005428013 -0.016843823  0.004001440     0.058804819  0.000058913 -0.000029889
    -0.009978310  9.960001088  0.000087047     0.000099447  0.100401695  0.000002131
     0.007551892 -0.000322765 14.857392396    -0.000015838 -0.000000604  0.067306570

  length of vectors
    17.005436825  9.960006086 14.857394319     0.058804856  0.100401744  0.067306572


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.625E+02 0.205E+01 0.663E-01   -.638E+02 -.193E+01 -.693E-01   0.542E+00 -.179E-01 0.185E-03   0.476E-03 0.265E-03 0.834E-04
   0.100E+03 -.295E+01 0.964E-01   -.101E+03 0.312E+01 -.985E-01   0.456E+00 -.101E+00 -.165E-03   0.833E-05 -.274E-03 0.585E-04
   0.604E+02 0.427E+00 0.107E+00   -.617E+02 -.203E+00 -.111E+00   0.482E+00 -.201E+00 -.444E-04   0.500E-03 0.237E-03 0.204E-04
   0.203E+03 0.137E+01 0.980E-01   -.203E+03 -.134E+01 -.996E-01   0.952E+00 0.128E-01 0.416E-04   -.701E-04 -.508E-04 0.680E-04
   0.285E+03 -.636E+00 0.960E-01   -.286E+03 0.709E+00 -.973E-01   0.121E+01 -.587E-01 0.888E-04   0.301E-04 -.823E-04 0.426E-04
   0.971E+02 -.312E+01 0.665E-01   -.981E+02 0.317E+01 -.689E-01   0.418E+00 -.799E-01 -.314E-03   -.287E-03 -.292E-03 0.617E-04
   0.527E+02 -.184E+01 0.491E-01   -.538E+02 0.154E+01 -.532E-01   0.194E+00 0.162E+00 -.985E-04   0.480E-03 -.530E-03 0.899E-04
   0.965E+02 0.498E+01 0.590E-01   -.975E+02 -.526E+01 -.626E-01   0.410E+00 0.196E+00 0.616E-03   0.190E-04 0.147E-03 0.173E-03
   0.286E+03 0.119E+01 0.826E-01   -.286E+03 -.122E+01 -.842E-01   0.120E+01 0.343E-01 0.382E-04   -.504E-03 0.205E-04 0.164E-03
   0.287E+03 0.746E+00 0.123E+00   -.287E+03 -.717E+00 -.125E+00   0.125E+01 -.762E-02 0.503E-03   -.432E-03 0.164E-03 0.116E-03
   0.613E+02 -.889E-01 0.382E-01   -.630E+02 0.817E-02 -.420E-01   0.778E+00 0.764E-01 0.157E-03   0.337E-03 0.333E-03 0.157E-03
   0.205E+03 0.228E-01 0.795E-01   -.205E+03 0.317E-01 -.812E-01   0.929E+00 -.343E-01 0.741E-04   -.523E-03 -.159E-04 0.169E-03
   0.989E+02 0.108E+01 0.509E-01   -.100E+03 -.103E+01 -.531E-01   0.503E+00 -.386E-02 -.246E-03   0.528E-03 -.975E-04 0.171E-03
   0.197E+03 0.649E+00 0.730E-01   -.197E+03 -.604E+00 -.747E-01   0.705E+00 -.482E-01 0.144E-03   0.390E-03 -.831E-04 0.803E-04
   0.198E+03 -.105E+01 0.575E-01   -.199E+03 0.923E+00 -.594E-01   0.831E+00 0.812E-01 0.225E-03   -.437E-03 -.160E-03 0.172E-03
   0.286E+03 -.309E+00 0.663E-01   -.286E+03 0.239E+00 -.676E-01   0.125E+01 0.429E-01 0.307E-04   -.131E-03 -.681E-05 0.999E-04
   -.149E+02 0.440E+00 0.198E-01   0.133E+02 -.546E-01 -.234E-01   0.390E+00 -.179E+00 -.168E-03   0.120E-02 -.108E-03 0.375E-04
   -.505E+02 0.853E+01 0.424E-01   0.491E+02 -.843E+01 -.465E-01   0.124E+00 -.267E-01 -.109E-02   0.734E-03 -.124E-03 0.771E-05
   -.560E+01 -.209E+01 0.121E+00   0.394E+01 0.222E+01 -.129E+00   0.412E+00 -.190E+00 0.214E-02   0.102E-02 0.153E-03 0.105E-04
   -.268E+03 0.268E+02 -.201E+00   0.268E+03 -.260E+02 0.196E+00   -.174E+01 -.173E+00 -.219E-02   0.741E-03 0.701E-03 0.231E-04
   -.145E+03 0.247E+02 0.224E-01   0.144E+03 -.250E+02 -.303E-01   -.646E+00 0.341E+00 0.125E-03   0.836E-03 0.170E-02 0.241E-04
   -.174E+03 0.549E+02 0.106E+00   0.174E+03 -.584E+02 -.128E+00   -.170E+01 0.299E+01 0.487E-02   0.195E-02 0.520E-03 0.973E-04
   -.244E+03 0.120E+03 0.183E+00   0.241E+03 -.125E+03 -.204E+00   0.941E+00 0.398E+01 0.195E-02   -.259E-04 0.757E-03 0.122E-03
   -.157E+02 -.159E+02 0.643E-01   0.106E+02 0.157E+02 -.819E-01   0.344E+01 -.164E+00 0.541E-02   0.159E-02 -.575E-03 0.134E-04
   -.176E+02 -.724E+00 0.293E-01   0.159E+02 0.825E-01 -.400E-01   0.127E-01 0.377E+00 0.423E-03   -.627E-05 -.166E-02 0.315E-04
   -.269E+02 0.118E+02 0.971E-01   0.203E+02 -.126E+02 -.109E+00   0.456E+01 0.766E+00 -.303E-02   -.309E-03 0.127E-03 0.234E-04
   -.286E+03 -.461E+02 0.117E+00   0.286E+03 0.516E+02 -.143E+00   -.236E+01 -.450E+01 0.495E-02   0.796E-03 0.543E-03 0.728E-04
   -.172E+03 -.693E+01 -.161E+00   0.170E+03 0.892E+01 0.155E+00   -.274E+00 -.122E+01 -.297E-02   -.416E-03 0.887E-03 0.151E-04
   -.100E+02 0.121E+01 0.405E-01   0.787E+01 -.117E+01 -.473E-01   0.560E+00 0.679E-01 -.861E-05   -.238E-03 0.107E-02 0.674E-04
   -.532E+02 -.244E+01 -.232E-01   0.513E+02 0.301E+01 0.176E-01   0.393E+00 -.199E+00 -.259E-03   0.359E-04 0.109E-02 0.254E-04
   -.162E+03 -.609E+02 -.203E+00   0.172E+03 0.789E+02 0.205E+00   -.117E+02 -.191E+02 -.320E-01   0.157E-02 -.438E-03 0.366E-04
   -.204E+03 0.363E+02 0.757E+00   0.210E+03 -.552E+02 -.850E+00   -.907E+01 0.191E+02 0.539E-01   0.120E-02 -.108E-03 0.143E-03
   -.360E+03 -.720E+02 0.388E+00   0.354E+03 0.891E+02 -.451E+00   0.439E+01 -.185E+02 0.255E-01   -.233E-02 -.240E-02 0.239E-03
   -.414E+03 -.137E+03 -.335E+01   0.408E+03 0.130E+03 0.315E+01   0.227E+01 0.446E+01 0.935E-01   0.175E-02 -.356E-02 0.121E-02
   0.108E+03 0.571E+00 0.297E-01   -.113E+03 -.667E+00 -.315E-01   0.595E+01 0.104E+00 0.146E-02   -.114E-03 0.438E-06 0.205E-04
   0.107E+03 -.438E-01 0.222E-01   -.113E+03 0.145E-01 -.238E-01   0.594E+01 0.298E-01 0.108E-02   -.127E-03 0.223E-05 0.144E-04
   0.107E+03 -.350E+00 0.321E-01   -.113E+03 0.441E+00 -.339E-01   0.594E+01 -.937E-01 0.146E-02   -.157E-03 -.354E-04 0.998E-05
   0.107E+03 0.268E+00 0.362E-01   -.113E+03 -.254E+00 -.382E-01   0.594E+01 -.108E-01 0.153E-02   -.103E-03 -.266E-04 0.191E-04
   -.117E+03 0.756E+00 0.289E-01   0.124E+03 -.139E+01 -.342E-01   -.779E+01 0.548E+00 0.324E-03   -.585E-03 -.569E-04 0.249E-04
   -.111E+03 -.965E+01 0.637E-01   0.116E+03 0.102E+02 -.726E-01   -.611E+01 -.193E+00 0.108E-02   0.222E-03 -.346E-04 0.302E-04
   -.848E+02 0.548E+02 0.513E-01   0.877E+02 -.599E+02 -.568E-01   -.334E+01 0.522E+01 0.229E-02   -.332E-03 0.706E-03 0.195E-04
   -.107E+03 0.138E+02 -.920E-01   0.112E+03 -.140E+02 0.953E-01   -.610E+01 0.427E+00 -.507E-02   0.126E-03 0.269E-03 0.858E-05
 -----------------------------------------------------------------------------------------------
   -.253E+01 0.607E+01 -.163E+00   -.568E-12 -.188E-12 -.115E-14   0.253E+01 -.608E+01 0.156E+00   0.942E-02 -.103E-02 0.408E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.72240      0.61072      7.42904         0.000949      0.000592     -0.000259
      6.03766      1.85606      7.42871        -0.000744      0.003292     -0.000153
      6.76075      3.09631      7.42899        -0.000150      0.001101     -0.000184
      4.59286      1.85399      7.42826        -0.001032      0.001880     -0.000189
      3.93382      3.10460      7.42816        -0.000227      0.002069     -0.000090
      6.07252      4.34612      7.42888        -0.000511      0.002168     -0.000073
      6.79956      5.58122      7.42923        -0.001326      0.000666      0.000041
      6.06267      6.81960      7.42896        -0.001518      0.000897     -0.000065
      3.92518      8.06089      7.42831        -0.000882      0.001460     -0.000283
      3.91621      0.60566      7.42803        -0.000700      0.001611     -0.000196
      6.72958      8.07630      7.42922         0.000635      0.002262     -0.000177
      4.58002      9.31628      7.42842        -0.000797      0.001633     -0.000179
      6.02179      9.31900      7.42893        -0.000131      0.000954     -0.000173
      4.62457      4.34366      7.42844        -0.001071      0.002191     -0.000101
      4.61460      6.81925      7.42854        -0.001025      0.002244     -0.000103
      3.93894      5.57885      7.42837        -0.000733      0.000862     -0.000062
      8.14541      0.61453      7.42973        -0.000971     -0.001353     -0.000120
      8.87190      1.83675      7.43002        -0.000655      0.000800     -0.000050
      8.19054      3.08560      7.42963         0.001885      0.001729     -0.000120
     10.97104      0.59637      7.43145        -0.002486      0.000910     -0.000139
     10.30814      1.80907      7.43073        -0.001236      0.001256     -0.000194
     11.00577      3.05108      7.43106        -0.000366      0.001571      0.000177
     12.41790      3.09402      7.43097        -0.001554     -0.005634     -0.000432
      8.95454      4.31198      7.43041         0.000350      0.001719      0.000469
      8.25001      5.58269      7.42990         0.003137      0.001192      0.000108
      8.90398      6.86955      7.42988         0.000214     -0.000258     -0.000480
     10.90110      8.14716      7.43048         0.000792      0.002397     -0.001203
     10.24363      9.36673      7.43102        -0.002700     -0.000406     -0.000160
      8.15577      8.08937      7.42974        -0.000488      0.004028     -0.000233
      8.82633      9.33753      7.43019        -0.000411      0.000304     -0.000159
     10.31788      4.24939      7.43191         0.000414     -0.002261      0.001923
     10.27292      6.97537      7.42972         0.003389     -0.003485     -0.001618
     13.08709      4.25177      7.43135         0.004712     -0.007562     -0.000334
     11.79863      5.70821      7.43935         0.004200     -0.001430      0.008486
      2.84018      8.04122      7.42802        -0.000410      0.001851     -0.000136
      2.85418      5.57348      7.42815        -0.000324      0.001430     -0.000174
      2.84890      3.12235      7.42787        -0.000400      0.001807     -0.000095
      2.83103      0.60787      7.42772        -0.000336      0.002369     -0.000158
     14.09223      4.15829      7.43131         0.006484     -0.019463     -0.000401
     11.98788      8.13863      7.43038         0.000822      0.001748     -0.001965
     12.98723      2.17645      7.43054        -0.005044     -0.008511     -0.000711
     12.04744      0.53036      7.43231         0.000248     -0.000632     -0.000036
 -----------------------------------------------------------------------------------
    total drift:                                0.006687     -0.013827     -0.002846


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -289.65285067 eV

  energy  without entropy=     -289.47674237  energy(sigma->0) =     -289.56479652
 
 d Force = 0.1555956E-04[ 0.111E-04, 0.200E-04]  d Energy = 0.1889603E-04-0.334E-05
 d Force = 0.4892313E-01[ 0.489E-01, 0.489E-01]  d Ewald  = 0.4892313E-01 0.346E-09


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


    POTLOK:  cpu time   23.3925: real time   23.4113


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.020518    0.004670
  FORCE total and by dimension    0.030265    0.019463
  Stress total and by dimension    0.000000    0.000000
 Steepest descent step on ions:
 trial-energy change:   -0.000019  1 .order   -0.000016   -0.000020   -0.000011
  (g-gl).g = 0.200E-04      g.g   = 0.200E-04  gl.gl    = 0.000E+00
 g(Force)  = 0.200E-04   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   2.24892  (harmonic =   2.24892) maximal distance =0.00024368
 next E    =  -289.652854   (d E  =  -0.00002)


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


    WAVPRE:  cpu time    0.1892: real time    0.1945
    FEWALD:  cpu time    0.0007: real time    0.0007

 real space projection operators:
  total allocation   :       9071.05 KBytes
  max/ min on nodes  :        416.35        345.49

    ORTHCH:  cpu time    1.4430: real time    1.4450
     LOOP+:  cpu time  179.7958: real time  179.9979


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


    POTLOK:  cpu time   24.6821: real time   24.7230
    SETDIJ:  cpu time    0.7950: real time    0.7964
     EDDAV:  cpu time   14.2883: real time   14.3080
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.8249: real time    0.8256
    MIXING:  cpu time    0.0155: real time    0.0155
    --------------------------------------------
      LOOP:  cpu time   40.6066: real time   40.6692

 eigenvalue-minimisations  :  2434
 total energy-change (2. order) :-0.8411298E-05  (-0.6098610E-04)
 number of electron     150.0000012 magnetization       5.2455841
 augmentation part        7.0468275 magnetization       2.9852536

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000005      0.000000     -0.010479 electrons x Angstroem
 Tr[quadrupol]     -7016.999562

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction            0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12687E-02    rms(broyden)= 0.12685E-02
  rms(prec ) = 0.12887E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.44063690
  Ewald energy   TEWEN  =     14806.80213701
  -Hartree energ DENC   =    -19713.72648365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       495.75640710
  PAW double counting   =     15255.09435103   -15273.87528311
  entropy T*S    EENTRO =        -0.17608608
  eigenvalues    EBANDS =     -1749.90954436
  atomic energy  EATOM  =      5827.88310941
  Solvation  Ediel_sol  =        16.05789296
  ---------------------------------------------------
  free energy    TOTEN  =      -289.65286279 eV

  energy without entropy =     -289.47677671  energy(sigma->0) =     -289.56481975


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




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


    POTLOK:  cpu time   23.9037: real time   23.9469
    SETDIJ:  cpu time    0.7947: real time    0.7968
    EDDIAG:  cpu time    2.4347: real time    2.4378
  RMM-DIIS:  cpu time    7.4890: real time    7.4946
    ORTHCH:  cpu time    0.1851: real time    0.1853
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.8289: real time    0.8293
    MIXING:  cpu time    0.0183: real time    0.0183
    --------------------------------------------
      LOOP:  cpu time   35.6551: real time   35.7096

 eigenvalue-minimisations  :  1573
 total energy-change (2. order) :-0.1476792E-05  (-0.1344388E-05)
 number of electron     150.0000012 magnetization       5.2455832
 augmentation part        7.0468822 magnetization       2.9855580

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000005      0.000000     -0.010568 electrons x Angstroem
 Tr[quadrupol]     -7016.999433

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction            0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64934E-03    rms(broyden)= 0.64930E-03
  rms(prec ) = 0.67195E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6473
  9.0724  4.5044  1.7087  0.5087  0.9454  0.9454  0.8458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.44063690
  Ewald energy   TEWEN  =     14806.80213701
  -Hartree energ DENC   =    -19713.70389790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       495.75582701
  PAW double counting   =     15255.12822713   -15273.90912776
  entropy T*S    EENTRO =        -0.17609825
  eigenvalues    EBANDS =     -1749.92435320
  atomic energy  EATOM  =      5827.88310941
  Solvation  Ediel_sol  =        16.05067539
  ---------------------------------------------------
  free energy    TOTEN  =      -289.65286427 eV

  energy without entropy =     -289.47676601  energy(sigma->0) =     -289.56481514


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




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


    POTLOK:  cpu time   21.7173: real time   21.7452
    SETDIJ:  cpu time    0.7947: real time    0.7951
    EDDIAG:  cpu time    2.4333: real time    2.4355
  RMM-DIIS:  cpu time    7.2486: real time    7.2556
    ORTHCH:  cpu time    0.1853: real time    0.1853
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.8247: real time    0.8252
    MIXING:  cpu time    0.0185: real time    0.0185
    --------------------------------------------
      LOOP:  cpu time   33.2231: real time   33.2612

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6623195E-06  (-0.3802576E-06)
 number of electron     150.0000012 magnetization       5.2455787
 augmentation part        7.0468394 magnetization       2.9855131

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000005      0.000000     -0.010574 electrons x Angstroem
 Tr[quadrupol]     -7016.999432

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction            0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55609E-03    rms(broyden)= 0.55608E-03
  rms(prec ) = 0.57630E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7616
  9.9871  4.4351  2.9057  1.3526  1.3526  0.4455  0.8318  0.7824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.44063690
  Ewald energy   TEWEN  =     14806.80213701
  -Hartree energ DENC   =    -19713.70481165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       495.75584111
  PAW double counting   =     15255.12593392   -15273.90683477
  entropy T*S    EENTRO =        -0.17609648
  eigenvalues    EBANDS =     -1749.92405120
  atomic energy  EATOM  =      5827.88310941
  Solvation  Ediel_sol  =        16.05127082
  ---------------------------------------------------
  free energy    TOTEN  =      -289.65286493 eV

  energy without entropy =     -289.47676845  energy(sigma->0) =     -289.56481669


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




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


    POTLOK:  cpu time   22.9433: real time   22.9651
    SETDIJ:  cpu time    0.7950: real time    0.7952
    EDDIAG:  cpu time    2.4324: real time    2.4350
  RMM-DIIS:  cpu time    6.7918: real time    6.7966
    ORTHCH:  cpu time    0.1852: real time    0.1852
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time   33.1483: real time   33.1776

 eigenvalue-minimisations  :  1403
 total energy-change (2. order) :-0.2368899E-05  (-0.1679348E-06)
 number of electron     150.0000012 magnetization       5.2455787
 augmentation part        7.0468394 magnetization       2.9855131

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000005      0.000000     -0.010609 electrons x Angstroem
 Tr[quadrupol]     -7016.999435

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction            0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.44063690
  Ewald energy   TEWEN  =     14806.80213701
  -Hartree energ DENC   =    -19713.70864593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       495.75591807
  PAW double counting   =     15255.11316028   -15273.89403561
  entropy T*S    EENTRO =        -0.17609354
  eigenvalues    EBANDS =     -1749.92228001
  atomic energy  EATOM  =      5827.88310941
  Solvation  Ediel_sol  =        16.05322613
  ---------------------------------------------------
  free energy    TOTEN  =      -289.65286730 eV

  energy without entropy =     -289.47677376  energy(sigma->0) =     -289.56482053


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.7089  1.0210  0.5201
  (the norm of the test charge is              1.0000)
       1 -58.6003       2 -58.4967       3 -58.6065       4 -58.4161       5 -57.9447
       6 -58.3644       7 -58.6782       8 -58.4792       9 -57.9754      10 -57.9633
      11 -58.6349      12 -58.4211      13 -58.4785      14 -58.3832      15 -58.4061
      16 -57.8942      17 -58.6595      18 -58.7973      19 -58.6401      20 -58.1843
      21 -58.6878      22 -58.8762      23 -59.0035      24 -59.3674      25 -58.6094
      26 -59.4417      27 -59.4079      28 -58.6572      29 -58.7897      30 -58.7996
      31 -72.9288      32 -73.7003      33 -72.7916      34 -53.2379      35 -41.9844
      36 -41.9624      37 -41.9734      38 -41.9766      39 -43.5582      40 -42.9224
      41 -42.5237      42 -42.3886
 
 
 
 E-fermi :  -2.6229     XC(G=0):  -2.1874     alpha+bet : -1.4534


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.4885      1.00000
      2     -22.8379      1.00000
      3     -21.8053      1.00000
      4     -21.4965      1.00000
      5     -21.1409      1.00000
      6     -20.6788      1.00000
      7     -20.3606      1.00000
      8     -20.0413      1.00000
      9     -19.3614      1.00000
     10     -18.9224      1.00000
     11     -18.7302      1.00000
     12     -18.3528      1.00000
     13     -17.9010      1.00000
     14     -17.5456      1.00000
     15     -17.4903      1.00000
     16     -17.2240      1.00000
     17     -16.3491      1.00000
     18     -16.0865      1.00000
     19     -15.7460      1.00000
     20     -15.2655      1.00000
     21     -15.0482      1.00000
     22     -14.5151      1.00000
     23     -14.3430      1.00000
     24     -14.0073      1.00000
     25     -13.5297      1.00000
     26     -13.0312      1.00000
     27     -12.7329      1.00000
     28     -12.5565      1.00000
     29     -12.2230      1.00000
     30     -12.1925      1.00000
     31     -11.7622      1.00000
     32     -11.3832      1.00000
     33     -11.2873      1.00000
     34     -11.1157      1.00000
     35     -10.9780      1.00000
     36     -10.8041      1.00000
     37     -10.3348      1.00000
     38     -10.2867      1.00000
     39     -10.1780      1.00000
     40      -9.9461      1.00000
     41      -9.8506      1.00000
     42      -9.8316      1.00000
     43      -9.4800      1.00000
     44      -9.4425      1.00000
     45      -9.2859      1.00000
     46      -9.2480      1.00000
     47      -9.1445      1.00000
     48      -9.0625      1.00000
     49      -8.8403      1.00000
     50      -8.6506      1.00000
     51      -8.5216      1.00000
     52      -8.3757      1.00000
     53      -8.2604      1.00000
     54      -7.9525      1.00000
     55      -7.9325      1.00000
     56      -7.8631      1.00000
     57      -7.7405      1.00000
     58      -7.6944      1.00000
     59      -7.4168      1.00000
     60      -7.4047      1.00000
     61      -6.9116      1.00000
     62      -6.6909      1.00000
     63      -6.4761      1.00000
     64      -6.4073      1.00000
     65      -6.3583      1.00000
     66      -6.1909      1.00000
     67      -6.0925      1.00000
     68      -5.6693      1.00000
     69      -5.5883      1.00000
     70      -5.4536      1.00000
     71      -5.4123      1.00000
     72      -5.2602      1.00000
     73      -5.1625      1.00000
     74      -4.8664      1.00000
     75      -4.4874      1.00000
     76      -3.1888      0.99652
     77      -3.0167      0.98087
     78      -2.5666      0.36268
     79      -1.5729      0.00003
     80      -1.1889      0.00000
     81      -0.8352      0.00000
     82      -0.6649      0.00000
     83      -0.4370      0.00000
     84      -0.1781      0.00000
     85      -0.0118      0.00000
     86       0.1063      0.00000
     87       0.1751      0.00000
     88       0.4088      0.00000
     89       0.6631      0.00000
     90       0.8347      0.00000
     91       0.9204      0.00000
     92       1.1364      0.00000
     93       1.2814      0.00000
     94       1.3535      0.00000
     95       1.3918      0.00000
     96       1.4049      0.00000
     97       1.4739      0.00000
     98       1.6669      0.00000
     99       1.7130      0.00000
    100       1.7559      0.00000
    101       1.8646      0.00000
    102       1.9001      0.00000
    103       2.0152      0.00000
    104       2.0229      0.00000
    105       2.0408      0.00000
    106       2.1128      0.00000
    107       2.2490      0.00000
    108       2.4871      0.00000
    109       2.5546      0.00000
    110       2.6176      0.00000
    111       2.6856      0.00000
    112       2.6943      0.00000
    113       2.7940      0.00000
    114       2.8773      0.00000
    115       2.8928      0.00000
    116       2.9137      0.00000
    117       2.9316      0.00000
    118       3.0403      0.00000

 k-point     2 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.4885      1.00000
      2     -22.8379      1.00000
      3     -21.8053      1.00000
      4     -21.4965      1.00000
      5     -21.1408      1.00000
      6     -20.6788      1.00000
      7     -20.3606      1.00000
      8     -20.0413      1.00000
      9     -19.3614      1.00000
     10     -18.9224      1.00000
     11     -18.7302      1.00000
     12     -18.3528      1.00000
     13     -17.9010      1.00000
     14     -17.5456      1.00000
     15     -17.4903      1.00000
     16     -17.2241      1.00000
     17     -16.3491      1.00000
     18     -16.0865      1.00000
     19     -15.7460      1.00000
     20     -15.2655      1.00000
     21     -15.0483      1.00000
     22     -14.5151      1.00000
     23     -14.3430      1.00000
     24     -14.0073      1.00000
     25     -13.5297      1.00000
     26     -13.0312      1.00000
     27     -12.7328      1.00000
     28     -12.5565      1.00000
     29     -12.2230      1.00000
     30     -12.1925      1.00000
     31     -11.7622      1.00000
     32     -11.3832      1.00000
     33     -11.2873      1.00000
     34     -11.1157      1.00000
     35     -10.9780      1.00000
     36     -10.8041      1.00000
     37     -10.3347      1.00000
     38     -10.2867      1.00000
     39     -10.1780      1.00000
     40      -9.9461      1.00000
     41      -9.8506      1.00000
     42      -9.8316      1.00000
     43      -9.4799      1.00000
     44      -9.4425      1.00000
     45      -9.2859      1.00000
     46      -9.2480      1.00000
     47      -9.1445      1.00000
     48      -9.0625      1.00000
     49      -8.8403      1.00000
     50      -8.6506      1.00000
     51      -8.5216      1.00000
     52      -8.3757      1.00000
     53      -8.2604      1.00000
     54      -7.9525      1.00000
     55      -7.9325      1.00000
     56      -7.8631      1.00000
     57      -7.7405      1.00000
     58      -7.6945      1.00000
     59      -7.4168      1.00000
     60      -7.4047      1.00000
     61      -6.9116      1.00000
     62      -6.6910      1.00000
     63      -6.4760      1.00000
     64      -6.4073      1.00000
     65      -6.3583      1.00000
     66      -6.1909      1.00000
     67      -6.0925      1.00000
     68      -5.6693      1.00000
     69      -5.5883      1.00000
     70      -5.4536      1.00000
     71      -5.4123      1.00000
     72      -5.2602      1.00000
     73      -5.1625      1.00000
     74      -4.8664      1.00000
     75      -4.4874      1.00000
     76      -3.1888      0.99652
     77      -3.0167      0.98087
     78      -2.5667      0.36298
     79      -1.5729      0.00003
     80      -1.1889      0.00000
     81      -0.8348      0.00000
     82      -0.6649      0.00000
     83      -0.4370      0.00000
     84      -0.1464      0.00000
     85      -0.0072      0.00000
     86       0.0546      0.00000
     87       0.1068      0.00000
     88       0.5836      0.00000
     89       0.6557      0.00000
     90       0.7948      0.00000
     91       0.9205      0.00000
     92       1.1122      0.00000
     93       1.1545      0.00000
     94       1.3186      0.00000
     95       1.4034      0.00000
     96       1.4813      0.00000
     97       1.5124      0.00000
     98       1.5731      0.00000
     99       1.6960      0.00000
    100       1.8135      0.00000
    101       1.8850      0.00000
    102       1.9805      0.00000
    103       2.0108      0.00000
    104       2.1105      0.00000
    105       2.1289      0.00000
    106       2.1759      0.00000
    107       2.3174      0.00000
    108       2.3509      0.00000
    109       2.4205      0.00000
    110       2.5187      0.00000
    111       2.5415      0.00000
    112       2.6132      0.00000
    113       2.7220      0.00000
    114       2.8750      0.00000
    115       2.9714      0.00000
    116       2.9823      0.00000
    117       3.0461      0.00000
    118       3.0503      0.00000

 k-point     3 :      -0.0000    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -23.4748      1.00000
      2     -22.8727      1.00000
      3     -21.7381      1.00000
      4     -21.5306      1.00000
      5     -21.2166      1.00000
      6     -20.7617      1.00000
      7     -20.0073      1.00000
      8     -19.8754      1.00000
      9     -19.5384      1.00000
     10     -19.2740      1.00000
     11     -18.6601      1.00000
     12     -18.2410      1.00000
     13     -18.1805      1.00000
     14     -17.8219      1.00000
     15     -17.3948      1.00000
     16     -16.8036      1.00000
     17     -16.2284      1.00000
     18     -15.9202      1.00000
     19     -15.5370      1.00000
     20     -15.3664      1.00000
     21     -15.1049      1.00000
     22     -14.7315      1.00000
     23     -14.3619      1.00000
     24     -13.9802      1.00000
     25     -13.3945      1.00000
     26     -13.0721      1.00000
     27     -12.9603      1.00000
     28     -12.8275      1.00000
     29     -12.5523      1.00000
     30     -12.1654      1.00000
     31     -11.8533      1.00000
     32     -11.4856      1.00000
     33     -11.0966      1.00000
     34     -10.9893      1.00000
     35     -10.6701      1.00000
     36     -10.5055      1.00000
     37     -10.4497      1.00000
     38     -10.1882      1.00000
     39     -10.1734      1.00000
     40      -9.9926      1.00000
     41      -9.7582      1.00000
     42      -9.7283      1.00000
     43      -9.6205      1.00000
     44      -9.3940      1.00000
     45      -9.2877      1.00000
     46      -9.2054      1.00000
     47      -9.0403      1.00000
     48      -8.9222      1.00000
     49      -8.8850      1.00000
     50      -8.7165      1.00000
     51      -8.6269      1.00000
     52      -8.4168      1.00000
     53      -8.2423      1.00000
     54      -8.1104      1.00000
     55      -7.8904      1.00000
     56      -7.8416      1.00000
     57      -7.5719      1.00000
     58      -7.4635      1.00000
     59      -7.2369      1.00000
     60      -7.1929      1.00000
     61      -7.0313      1.00000
     62      -7.0136      1.00000
     63      -6.7515      1.00000
     64      -6.7159      1.00000
     65      -6.4881      1.00000
     66      -6.1896      1.00000
     67      -6.0086      1.00000
     68      -5.8007      1.00000
     69      -5.6053      1.00000
     70      -5.5988      1.00000
     71      -5.4911      1.00000
     72      -5.3815      1.00000
     73      -5.0202      1.00000
     74      -4.8177      1.00000
     75      -3.8537      1.00000
     76      -3.2294      0.99768
     77      -2.9621      0.96745
     78      -2.7599      0.79728
     79      -1.9598      0.00132
     80      -1.3958      0.00000
     81      -0.8815      0.00000
     82      -0.3995      0.00000
     83      -0.3078      0.00000
     84      -0.0374      0.00000
     85       0.1471      0.00000
     86       0.2512      0.00000
     87       0.4938      0.00000
     88       0.5586      0.00000
     89       0.6955      0.00000
     90       0.8069      0.00000
     91       0.8279      0.00000
     92       0.9969      0.00000
     93       0.9979      0.00000
     94       1.0560      0.00000
     95       1.2958      0.00000
     96       1.4326      0.00000
     97       1.4691      0.00000
     98       1.5503      0.00000
     99       1.5678      0.00000
    100       1.7511      0.00000
    101       1.9303      0.00000
    102       2.0185      0.00000
    103       2.0304      0.00000
    104       2.0586      0.00000
    105       2.1135      0.00000
    106       2.2006      0.00000
    107       2.2841      0.00000
    108       2.2981      0.00000
    109       2.4886      0.00000
    110       2.5641      0.00000
    111       2.5820      0.00000
    112       2.6851      0.00000
    113       2.6999      0.00000
    114       2.7137      0.00000
    115       2.7658      0.00000
    116       3.0003      0.00000
    117       3.1068      0.00000
    118       3.1740      0.00000

 k-point     4 :       0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -23.4748      1.00000
      2     -22.8727      1.00000
      3     -21.7381      1.00000
      4     -21.5306      1.00000
      5     -21.2166      1.00000
      6     -20.7617      1.00000
      7     -20.0073      1.00000
      8     -19.8754      1.00000
      9     -19.5384      1.00000
     10     -19.2740      1.00000
     11     -18.6601      1.00000
     12     -18.2410      1.00000
     13     -18.1805      1.00000
     14     -17.8219      1.00000
     15     -17.3948      1.00000
     16     -16.8036      1.00000
     17     -16.2284      1.00000
     18     -15.9202      1.00000
     19     -15.5370      1.00000
     20     -15.3664      1.00000
     21     -15.1049      1.00000
     22     -14.7315      1.00000
     23     -14.3619      1.00000
     24     -13.9802      1.00000
     25     -13.3945      1.00000
     26     -13.0721      1.00000
     27     -12.9602      1.00000
     28     -12.8275      1.00000
     29     -12.5523      1.00000
     30     -12.1654      1.00000
     31     -11.8533      1.00000
     32     -11.4857      1.00000
     33     -11.0967      1.00000
     34     -10.9893      1.00000
     35     -10.6700      1.00000
     36     -10.5055      1.00000
     37     -10.4497      1.00000
     38     -10.1882      1.00000
     39     -10.1734      1.00000
     40      -9.9926      1.00000
     41      -9.7582      1.00000
     42      -9.7283      1.00000
     43      -9.6205      1.00000
     44      -9.3941      1.00000
     45      -9.2877      1.00000
     46      -9.2054      1.00000
     47      -9.0403      1.00000
     48      -8.9222      1.00000
     49      -8.8850      1.00000
     50      -8.7165      1.00000
     51      -8.6269      1.00000
     52      -8.4168      1.00000
     53      -8.2423      1.00000
     54      -8.1104      1.00000
     55      -7.8904      1.00000
     56      -7.8417      1.00000
     57      -7.5719      1.00000
     58      -7.4635      1.00000
     59      -7.2369      1.00000
     60      -7.1929      1.00000
     61      -7.0314      1.00000
     62      -7.0136      1.00000
     63      -6.7515      1.00000
     64      -6.7159      1.00000
     65      -6.4880      1.00000
     66      -6.1896      1.00000
     67      -6.0086      1.00000
     68      -5.8007      1.00000
     69      -5.6053      1.00000
     70      -5.5988      1.00000
     71      -5.4911      1.00000
     72      -5.3815      1.00000
     73      -5.0202      1.00000
     74      -4.8176      1.00000
     75      -3.8537      1.00000
     76      -3.2295      0.99768
     77      -2.9621      0.96745
     78      -2.7600      0.79741
     79      -1.9598      0.00132
     80      -1.3959      0.00000
     81      -0.8812      0.00000
     82      -0.3987      0.00000
     83      -0.3077      0.00000
     84      -0.0077      0.00000
     85       0.1504      0.00000
     86       0.1740      0.00000
     87       0.4636      0.00000
     88       0.6388      0.00000
     89       0.6915      0.00000
     90       0.8217      0.00000
     91       0.8464      0.00000
     92       0.9763      0.00000
     93       1.0310      0.00000
     94       1.0835      0.00000
     95       1.2885      0.00000
     96       1.3107      0.00000
     97       1.4244      0.00000
     98       1.5932      0.00000
     99       1.6791      0.00000
    100       1.7320      0.00000
    101       1.8533      0.00000
    102       1.9084      0.00000
    103       2.0060      0.00000
    104       2.1148      0.00000
    105       2.1931      0.00000
    106       2.2528      0.00000
    107       2.2946      0.00000
    108       2.3775      0.00000
    109       2.4676      0.00000
    110       2.4709      0.00000
    111       2.5994      0.00000
    112       2.6405      0.00000
    113       2.6657      0.00000
    114       2.8050      0.00000
    115       2.8573      0.00000
    116       2.9756      0.00000
    117       3.0551      0.00000
    118       3.1011      0.00000

 k-point     5 :      -0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -23.4748      1.00000
      2     -22.8727      1.00000
      3     -21.7381      1.00000
      4     -21.5306      1.00000
      5     -21.2166      1.00000
      6     -20.7617      1.00000
      7     -20.0073      1.00000
      8     -19.8754      1.00000
      9     -19.5384      1.00000
     10     -19.2740      1.00000
     11     -18.6601      1.00000
     12     -18.2410      1.00000
     13     -18.1805      1.00000
     14     -17.8219      1.00000
     15     -17.3948      1.00000
     16     -16.8036      1.00000
     17     -16.2284      1.00000
     18     -15.9202      1.00000
     19     -15.5370      1.00000
     20     -15.3664      1.00000
     21     -15.1049      1.00000
     22     -14.7315      1.00000
     23     -14.3619      1.00000
     24     -13.9802      1.00000
     25     -13.3945      1.00000
     26     -13.0721      1.00000
     27     -12.9603      1.00000
     28     -12.8275      1.00000
     29     -12.5523      1.00000
     30     -12.1654      1.00000
     31     -11.8533      1.00000
     32     -11.4856      1.00000
     33     -11.0966      1.00000
     34     -10.9893      1.00000
     35     -10.6700      1.00000
     36     -10.5055      1.00000
     37     -10.4497      1.00000
     38     -10.1882      1.00000
     39     -10.1734      1.00000
     40      -9.9926      1.00000
     41      -9.7582      1.00000
     42      -9.7283      1.00000
     43      -9.6205      1.00000
     44      -9.3941      1.00000
     45      -9.2877      1.00000
     46      -9.2054      1.00000
     47      -9.0403      1.00000
     48      -8.9222      1.00000
     49      -8.8850      1.00000
     50      -8.7165      1.00000
     51      -8.6269      1.00000
     52      -8.4169      1.00000
     53      -8.2423      1.00000
     54      -8.1104      1.00000
     55      -7.8904      1.00000
     56      -7.8417      1.00000
     57      -7.5719      1.00000
     58      -7.4635      1.00000
     59      -7.2370      1.00000
     60      -7.1929      1.00000
     61      -7.0313      1.00000
     62      -7.0136      1.00000
     63      -6.7515      1.00000
     64      -6.7159      1.00000
     65      -6.4881      1.00000
     66      -6.1896      1.00000
     67      -6.0086      1.00000
     68      -5.8007      1.00000
     69      -5.6053      1.00000
     70      -5.5988      1.00000
     71      -5.4911      1.00000
     72      -5.3815      1.00000
     73      -5.0202      1.00000
     74      -4.8176      1.00000
     75      -3.8537      1.00000
     76      -3.2295      0.99768
     77      -2.9621      0.96745
     78      -2.7599      0.79735
     79      -1.9598      0.00132
     80      -1.3958      0.00000
     81      -0.8813      0.00000
     82      -0.3985      0.00000
     83      -0.3076      0.00000
     84      -0.0067      0.00000
     85       0.1487      0.00000
     86       0.1706      0.00000
     87       0.4808      0.00000
     88       0.6326      0.00000
     89       0.7006      0.00000
     90       0.8052      0.00000
     91       0.8154      0.00000
     92       0.9860      0.00000
     93       1.0281      0.00000
     94       1.1509      0.00000
     95       1.2731      0.00000
     96       1.2921      0.00000
     97       1.4387      0.00000
     98       1.5834      0.00000
     99       1.6530      0.00000
    100       1.7042      0.00000
    101       1.8505      0.00000
    102       1.9086      0.00000
    103       2.0200      0.00000
    104       2.1223      0.00000
    105       2.1935      0.00000
    106       2.2876      0.00000
    107       2.3173      0.00000
    108       2.3705      0.00000
    109       2.4612      0.00000
    110       2.4957      0.00000
    111       2.5857      0.00000
    112       2.6118      0.00000
    113       2.6978      0.00000
    114       2.7594      0.00000
    115       2.8206      0.00000
    116       3.0243      0.00000
    117       3.0699      0.00000
    118       3.0773      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.4621      1.00000
      2     -22.8093      1.00000
      3     -21.7973      1.00000
      4     -21.5053      1.00000
      5     -21.1278      1.00000
      6     -20.6596      1.00000
      7     -20.3354      1.00000
      8     -20.0103      1.00000
      9     -19.3301      1.00000
     10     -18.8899      1.00000
     11     -18.7152      1.00000
     12     -18.3154      1.00000
     13     -17.8936      1.00000
     14     -17.5344      1.00000
     15     -17.4526      1.00000
     16     -17.1874      1.00000
     17     -16.3050      1.00000
     18     -16.0386      1.00000
     19     -15.7286      1.00000
     20     -15.2348      1.00000
     21     -15.0064      1.00000
     22     -14.4777      1.00000
     23     -14.3235      1.00000
     24     -13.9860      1.00000
     25     -13.5029      1.00000
     26     -13.0000      1.00000
     27     -12.6923      1.00000
     28     -12.5371      1.00000
     29     -12.2094      1.00000
     30     -12.1562      1.00000
     31     -11.7434      1.00000
     32     -11.3499      1.00000
     33     -11.2597      1.00000
     34     -11.0892      1.00000
     35     -10.9495      1.00000
     36     -10.7234      1.00000
     37     -10.3112      1.00000
     38     -10.2629      1.00000
     39     -10.1364      1.00000
     40      -9.9193      1.00000
     41      -9.8225      1.00000
     42      -9.8093      1.00000
     43      -9.4546      1.00000
     44      -9.3916      1.00000
     45      -9.2493      1.00000
     46      -9.1780      1.00000
     47      -9.0833      1.00000
     48      -9.0285      1.00000
     49      -8.8153      1.00000
     50      -8.6336      1.00000
     51      -8.3401      1.00000
     52      -8.3178      1.00000
     53      -8.1590      1.00000
     54      -7.9075      1.00000
     55      -7.8716      1.00000
     56      -7.7951      1.00000
     57      -7.7132      1.00000
     58      -7.5404      1.00000
     59      -7.2761      1.00000
     60      -7.0712      1.00000
     61      -6.8354      1.00000
     62      -6.6107      1.00000
     63      -6.4339      1.00000
     64      -6.2490      1.00000
     65      -6.0177      1.00000
     66      -5.9155      1.00000
     67      -5.8913      1.00000
     68      -5.4615      1.00000
     69      -5.1655      1.00000
     70      -4.7959      1.00000
     71      -4.5558      1.00000
     72      -2.8097      0.86619
     73      -2.5649      0.35879
     74      -2.0038      0.00204
     75      -1.7734      0.00020
     76      -1.7657      0.00019
     77      -1.3310      0.00000
     78      -1.1326      0.00000
     79      -0.9928      0.00000
     80      -0.6951      0.00000
     81      -0.6468      0.00000
     82      -0.6354      0.00000
     83      -0.3816      0.00000
     84      -0.0699      0.00000
     85       0.0759      0.00000
     86       0.2742      0.00000
     87       0.3952      0.00000
     88       0.5302      0.00000
     89       0.7242      0.00000
     90       0.8774      0.00000
     91       1.2357      0.00000
     92       1.3053      0.00000
     93       1.3618      0.00000
     94       1.3928      0.00000
     95       1.4261      0.00000
     96       1.4327      0.00000
     97       1.6698      0.00000
     98       1.7057      0.00000
     99       1.7700      0.00000
    100       1.8086      0.00000
    101       1.9401      0.00000
    102       1.9413      0.00000
    103       2.0616      0.00000
    104       2.1073      0.00000
    105       2.1135      0.00000
    106       2.1677      0.00000
    107       2.2932      0.00000
    108       2.5993      0.00000
    109       2.6166      0.00000
    110       2.6436      0.00000
    111       2.7202      0.00000
    112       2.7587      0.00000
    113       2.9099      0.00000
    114       2.9173      0.00000
    115       2.9214      0.00000
    116       2.9641      0.00000
    117       3.0824      0.00000
    118       3.1056      0.00000

 k-point     2 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.4621      1.00000
      2     -22.8093      1.00000
      3     -21.7973      1.00000
      4     -21.5053      1.00000
      5     -21.1277      1.00000
      6     -20.6596      1.00000
      7     -20.3354      1.00000
      8     -20.0103      1.00000
      9     -19.3301      1.00000
     10     -18.8899      1.00000
     11     -18.7152      1.00000
     12     -18.3154      1.00000
     13     -17.8936      1.00000
     14     -17.5344      1.00000
     15     -17.4526      1.00000
     16     -17.1874      1.00000
     17     -16.3050      1.00000
     18     -16.0386      1.00000
     19     -15.7285      1.00000
     20     -15.2348      1.00000
     21     -15.0064      1.00000
     22     -14.4777      1.00000
     23     -14.3236      1.00000
     24     -13.9860      1.00000
     25     -13.5029      1.00000
     26     -13.0000      1.00000
     27     -12.6923      1.00000
     28     -12.5371      1.00000
     29     -12.2094      1.00000
     30     -12.1562      1.00000
     31     -11.7435      1.00000
     32     -11.3499      1.00000
     33     -11.2597      1.00000
     34     -11.0892      1.00000
     35     -10.9495      1.00000
     36     -10.7234      1.00000
     37     -10.3112      1.00000
     38     -10.2629      1.00000
     39     -10.1364      1.00000
     40      -9.9193      1.00000
     41      -9.8225      1.00000
     42      -9.8093      1.00000
     43      -9.4545      1.00000
     44      -9.3916      1.00000
     45      -9.2493      1.00000
     46      -9.1780      1.00000
     47      -9.0833      1.00000
     48      -9.0285      1.00000
     49      -8.8153      1.00000
     50      -8.6336      1.00000
     51      -8.3400      1.00000
     52      -8.3178      1.00000
     53      -8.1590      1.00000
     54      -7.9075      1.00000
     55      -7.8715      1.00000
     56      -7.7950      1.00000
     57      -7.7131      1.00000
     58      -7.5406      1.00000
     59      -7.2761      1.00000
     60      -7.0711      1.00000
     61      -6.8354      1.00000
     62      -6.6107      1.00000
     63      -6.4338      1.00000
     64      -6.2490      1.00000
     65      -6.0177      1.00000
     66      -5.9155      1.00000
     67      -5.8913      1.00000
     68      -5.4615      1.00000
     69      -5.1655      1.00000
     70      -4.7959      1.00000
     71      -4.5558      1.00000
     72      -2.8098      0.86627
     73      -2.5649      0.35882
     74      -2.0037      0.00204
     75      -1.7734      0.00020
     76      -1.7657      0.00019
     77      -1.3310      0.00000
     78      -1.1326      0.00000
     79      -0.9927      0.00000
     80      -0.6948      0.00000
     81      -0.6468      0.00000
     82      -0.6350      0.00000
     83      -0.3816      0.00000
     84      -0.0587      0.00000
     85       0.0810      0.00000
     86       0.2719      0.00000
     87       0.2746      0.00000
     88       0.7279      0.00000
     89       0.7676      0.00000
     90       0.8268      0.00000
     91       1.1250      0.00000
     92       1.1999      0.00000
     93       1.3366      0.00000
     94       1.3940      0.00000
     95       1.5075      0.00000
     96       1.5449      0.00000
     97       1.5748      0.00000
     98       1.6202      0.00000
     99       1.7336      0.00000
    100       1.9533      0.00000
    101       1.9609      0.00000
    102       2.0130      0.00000
    103       2.1185      0.00000
    104       2.1544      0.00000
    105       2.1557      0.00000
    106       2.2220      0.00000
    107       2.3643      0.00000
    108       2.4098      0.00000
    109       2.4738      0.00000
    110       2.5633      0.00000
    111       2.5874      0.00000
    112       2.6836      0.00000
    113       2.8743      0.00000
    114       2.9683      0.00000
    115       3.0099      0.00000
    116       3.0227      0.00000
    117       3.1178      0.00000
    118       3.1675      0.00000

 k-point     3 :      -0.0000    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -23.4483      1.00000
      2     -22.8444      1.00000
      3     -21.7374      1.00000
      4     -21.5310      1.00000
      5     -21.2003      1.00000
      6     -20.7414      1.00000
      7     -19.9810      1.00000
      8     -19.8497      1.00000
      9     -19.5097      1.00000
     10     -19.2582      1.00000
     11     -18.6378      1.00000
     12     -18.2068      1.00000
     13     -18.1476      1.00000
     14     -17.7840      1.00000
     15     -17.3751      1.00000
     16     -16.7814      1.00000
     17     -16.2051      1.00000
     18     -15.8603      1.00000
     19     -15.5048      1.00000
     20     -15.3434      1.00000
     21     -15.0735      1.00000
     22     -14.6986      1.00000
     23     -14.3381      1.00000
     24     -13.9650      1.00000
     25     -13.3557      1.00000
     26     -13.0390      1.00000
     27     -12.9326      1.00000
     28     -12.7920      1.00000
     29     -12.5290      1.00000
     30     -12.1471      1.00000
     31     -11.8086      1.00000
     32     -11.4573      1.00000
     33     -11.0567      1.00000
     34     -10.9639      1.00000
     35     -10.6289      1.00000
     36     -10.4697      1.00000
     37     -10.4201      1.00000
     38     -10.1650      1.00000
     39     -10.1458      1.00000
     40      -9.9568      1.00000
     41      -9.7375      1.00000
     42      -9.6860      1.00000
     43      -9.5815      1.00000
     44      -9.3533      1.00000
     45      -9.2660      1.00000
     46      -9.1501      1.00000
     47      -9.0109      1.00000
     48      -8.8891      1.00000
     49      -8.8305      1.00000
     50      -8.6244      1.00000
     51      -8.5599      1.00000
     52      -8.3741      1.00000
     53      -8.1736      1.00000
     54      -8.0021      1.00000
     55      -7.8667      1.00000
     56      -7.5629      1.00000
     57      -7.4725      1.00000
     58      -7.3056      1.00000
     59      -7.1459      1.00000
     60      -7.1134      1.00000
     61      -6.9420      1.00000
     62      -6.8390      1.00000
     63      -6.7156      1.00000
     64      -6.5725      1.00000
     65      -6.1294      1.00000
     66      -6.0833      1.00000
     67      -5.8159      1.00000
     68      -5.5257      1.00000
     69      -5.2751      1.00000
     70      -4.8755      1.00000
     71      -3.8040      0.99999
     72      -2.8955      0.93851
     73      -2.6178      0.48725
     74      -2.2615      0.02622
     75      -1.7663      0.00019
     76      -1.7065      0.00010
     77      -1.5394      0.00002
     78      -1.3214      0.00000
     79      -1.1249      0.00000
     80      -0.6571      0.00000
     81      -0.6371      0.00000
     82      -0.3067      0.00000
     83      -0.2113      0.00000
     84       0.0786      0.00000
     85       0.2214      0.00000
     86       0.5037      0.00000
     87       0.5573      0.00000
     88       0.6894      0.00000
     89       0.7955      0.00000
     90       0.9009      0.00000
     91       0.9785      0.00000
     92       1.0552      0.00000
     93       1.1139      0.00000
     94       1.1291      0.00000
     95       1.3420      0.00000
     96       1.5116      0.00000
     97       1.5323      0.00000
     98       1.5842      0.00000
     99       1.5995      0.00000
    100       1.9254      0.00000
    101       1.9887      0.00000
    102       2.0733      0.00000
    103       2.0789      0.00000
    104       2.1176      0.00000
    105       2.2270      0.00000
    106       2.2572      0.00000
    107       2.3412      0.00000
    108       2.3843      0.00000
    109       2.5994      0.00000
    110       2.6470      0.00000
    111       2.6691      0.00000
    112       2.7237      0.00000
    113       2.7365      0.00000
    114       2.7507      0.00000
    115       2.8745      0.00000
    116       3.0505      0.00000
    117       3.2341      0.00000
    118       3.3058      0.00000

 k-point     4 :       0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -23.4483      1.00000
      2     -22.8445      1.00000
      3     -21.7374      1.00000
      4     -21.5310      1.00000
      5     -21.2003      1.00000
      6     -20.7414      1.00000
      7     -19.9810      1.00000
      8     -19.8497      1.00000
      9     -19.5097      1.00000
     10     -19.2582      1.00000
     11     -18.6378      1.00000
     12     -18.2068      1.00000
     13     -18.1476      1.00000
     14     -17.7840      1.00000
     15     -17.3751      1.00000
     16     -16.7814      1.00000
     17     -16.2051      1.00000
     18     -15.8603      1.00000
     19     -15.5048      1.00000
     20     -15.3434      1.00000
     21     -15.0735      1.00000
     22     -14.6986      1.00000
     23     -14.3381      1.00000
     24     -13.9650      1.00000
     25     -13.3557      1.00000
     26     -13.0390      1.00000
     27     -12.9326      1.00000
     28     -12.7920      1.00000
     29     -12.5290      1.00000
     30     -12.1471      1.00000
     31     -11.8086      1.00000
     32     -11.4573      1.00000
     33     -11.0567      1.00000
     34     -10.9640      1.00000
     35     -10.6289      1.00000
     36     -10.4697      1.00000
     37     -10.4201      1.00000
     38     -10.1650      1.00000
     39     -10.1458      1.00000
     40      -9.9568      1.00000
     41      -9.7375      1.00000
     42      -9.6860      1.00000
     43      -9.5815      1.00000
     44      -9.3533      1.00000
     45      -9.2659      1.00000
     46      -9.1501      1.00000
     47      -9.0109      1.00000
     48      -8.8891      1.00000
     49      -8.8305      1.00000
     50      -8.6244      1.00000
     51      -8.5599      1.00000
     52      -8.3742      1.00000
     53      -8.1736      1.00000
     54      -8.0021      1.00000
     55      -7.8667      1.00000
     56      -7.5630      1.00000
     57      -7.4725      1.00000
     58      -7.3056      1.00000
     59      -7.1459      1.00000
     60      -7.1136      1.00000
     61      -6.9420      1.00000
     62      -6.8390      1.00000
     63      -6.7156      1.00000
     64      -6.5724      1.00000
     65      -6.1293      1.00000
     66      -6.0833      1.00000
     67      -5.8158      1.00000
     68      -5.5257      1.00000
     69      -5.2751      1.00000
     70      -4.8755      1.00000
     71      -3.8040      0.99999
     72      -2.8955      0.93855
     73      -2.6178      0.48724
     74      -2.2614      0.02621
     75      -1.7663      0.00019
     76      -1.7065      0.00010
     77      -1.5395      0.00002
     78      -1.3214      0.00000
     79      -1.1250      0.00000
     80      -0.6567      0.00000
     81      -0.6368      0.00000
     82      -0.3060      0.00000
     83      -0.2112      0.00000
     84       0.0955      0.00000
     85       0.2243      0.00000
     86       0.3788      0.00000
     87       0.5950      0.00000
     88       0.7917      0.00000
     89       0.8282      0.00000
     90       0.9084      0.00000
     91       0.9245      0.00000
     92       1.0243      0.00000
     93       1.0939      0.00000
     94       1.2630      0.00000
     95       1.3496      0.00000
     96       1.3673      0.00000
     97       1.4538      0.00000
     98       1.6780      0.00000
     99       1.7315      0.00000
    100       1.7712      0.00000
    101       1.8999      0.00000
    102       1.9617      0.00000
    103       2.1753      0.00000
    104       2.1839      0.00000
    105       2.3101      0.00000
    106       2.3129      0.00000
    107       2.3859      0.00000
    108       2.4178      0.00000
    109       2.5201      0.00000
    110       2.5299      0.00000
    111       2.6754      0.00000
    112       2.6804      0.00000
    113       2.7399      0.00000
    114       2.8977      0.00000
    115       2.9035      0.00000
    116       3.0510      0.00000
    117       3.1300      0.00000
    118       3.2437      0.00000

 k-point     5 :      -0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -23.4483      1.00000
      2     -22.8445      1.00000
      3     -21.7374      1.00000
      4     -21.5310      1.00000
      5     -21.2003      1.00000
      6     -20.7414      1.00000
      7     -19.9810      1.00000
      8     -19.8497      1.00000
      9     -19.5097      1.00000
     10     -19.2582      1.00000
     11     -18.6378      1.00000
     12     -18.2069      1.00000
     13     -18.1476      1.00000
     14     -17.7840      1.00000
     15     -17.3751      1.00000
     16     -16.7814      1.00000
     17     -16.2051      1.00000
     18     -15.8603      1.00000
     19     -15.5048      1.00000
     20     -15.3434      1.00000
     21     -15.0735      1.00000
     22     -14.6986      1.00000
     23     -14.3381      1.00000
     24     -13.9650      1.00000
     25     -13.3557      1.00000
     26     -13.0390      1.00000
     27     -12.9326      1.00000
     28     -12.7920      1.00000
     29     -12.5290      1.00000
     30     -12.1472      1.00000
     31     -11.8086      1.00000
     32     -11.4573      1.00000
     33     -11.0567      1.00000
     34     -10.9639      1.00000
     35     -10.6289      1.00000
     36     -10.4697      1.00000
     37     -10.4201      1.00000
     38     -10.1650      1.00000
     39     -10.1458      1.00000
     40      -9.9568      1.00000
     41      -9.7375      1.00000
     42      -9.6860      1.00000
     43      -9.5815      1.00000
     44      -9.3533      1.00000
     45      -9.2660      1.00000
     46      -9.1501      1.00000
     47      -9.0109      1.00000
     48      -8.8891      1.00000
     49      -8.8305      1.00000
     50      -8.6244      1.00000
     51      -8.5599      1.00000
     52      -8.3742      1.00000
     53      -8.1736      1.00000
     54      -8.0021      1.00000
     55      -7.8667      1.00000
     56      -7.5630      1.00000
     57      -7.4725      1.00000
     58      -7.3057      1.00000
     59      -7.1459      1.00000
     60      -7.1136      1.00000
     61      -6.9419      1.00000
     62      -6.8390      1.00000
     63      -6.7157      1.00000
     64      -6.5725      1.00000
     65      -6.1293      1.00000
     66      -6.0833      1.00000
     67      -5.8158      1.00000
     68      -5.5257      1.00000
     69      -5.2751      1.00000
     70      -4.8755      1.00000
     71      -3.8040      0.99999
     72      -2.8955      0.93854
     73      -2.6178      0.48725
     74      -2.2614      0.02621
     75      -1.7663      0.00019
     76      -1.7065      0.00010
     77      -1.5395      0.00002
     78      -1.3213      0.00000
     79      -1.1249      0.00000
     80      -0.6568      0.00000
     81      -0.6372      0.00000
     82      -0.3060      0.00000
     83      -0.2110      0.00000
     84       0.0936      0.00000
     85       0.2225      0.00000
     86       0.3964      0.00000
     87       0.5781      0.00000
     88       0.8040      0.00000
     89       0.8053      0.00000
     90       0.8985      0.00000
     91       0.9575      0.00000
     92       1.0344      0.00000
     93       1.0912      0.00000
     94       1.2431      0.00000
     95       1.3500      0.00000
     96       1.3700      0.00000
     97       1.4618      0.00000
     98       1.6706      0.00000
     99       1.7249      0.00000
    100       1.7511      0.00000
    101       1.9001      0.00000
    102       1.9686      0.00000
    103       2.1796      0.00000
    104       2.1827      0.00000
    105       2.2994      0.00000
    106       2.3607      0.00000
    107       2.3799      0.00000
    108       2.4100      0.00000
    109       2.5306      0.00000
    110       2.5344      0.00000
    111       2.6579      0.00000
    112       2.6760      0.00000
    113       2.7897      0.00000
    114       2.8581      0.00000
    115       2.8640      0.00000
    116       3.0699      0.00000
    117       3.1692      0.00000
    118       3.2046      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
 10.250  13.631  -0.000  -0.000   0.001   0.001   0.000  -0.002
 13.631  18.128  -0.001  -0.000   0.001   0.001   0.000  -0.003
 -0.000  -0.001  -4.255   0.000   0.001   8.319  -0.000  -0.001
 -0.000  -0.000   0.000  -4.222  -0.000  -0.000   8.261   0.000
  0.001   0.001   0.001  -0.000  -4.255  -0.001   0.000   8.320
  0.001   0.001   8.319  -0.000  -0.001 -18.405   0.000   0.002
  0.000   0.000  -0.000   8.261   0.000   0.000 -18.304  -0.000
 -0.002  -0.003  -0.001   0.000   8.320   0.002  -0.000 -18.406
 pseudopotential strength for first ion, spin component:           2
 10.252  13.634  -0.000  -0.000   0.001   0.001   0.000  -0.002
 13.634  18.132  -0.001  -0.000   0.001   0.001   0.000  -0.003
 -0.000  -0.001  -4.257   0.000   0.001   8.323  -0.000  -0.001
 -0.000  -0.000   0.000  -4.226  -0.000  -0.000   8.268   0.000
  0.001   0.001   0.001  -0.000  -4.257  -0.001   0.000   8.323
  0.001   0.001   8.323  -0.000  -0.001 -18.411   0.000   0.002
  0.000   0.000  -0.000   8.268   0.000   0.000 -18.315  -0.000
 -0.002  -0.003  -0.001   0.000   8.323   0.002  -0.000 -18.411
 total augmentation occupancy for first ion, spin component:           1
  8.488  -3.808   0.019   0.000   0.035   0.003   0.000   0.007
 -3.808   1.765  -0.010  -0.000  -0.027  -0.002  -0.000  -0.004
  0.019  -0.010   1.841  -0.000  -0.006   0.176  -0.000  -0.000
  0.000  -0.000  -0.000   1.204   0.000  -0.000   0.077   0.000
  0.035  -0.027  -0.006   0.000   1.831  -0.000   0.000   0.173
  0.003  -0.002   0.176  -0.000  -0.000   0.018  -0.000  -0.000
  0.000  -0.000  -0.000   0.077   0.000  -0.000   0.005   0.000
  0.007  -0.004  -0.000   0.000   0.173  -0.000   0.000   0.018
 total augmentation occupancy for first ion, spin component:           2
  0.008  -0.006   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.006   0.004  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.002   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.013   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   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 ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.876   1.790   0.000   2.666
    2        0.871   1.780   0.000   2.651
    3        0.872   1.776   0.000   2.648
    4        0.874   1.773   0.000   2.648
    5        0.874   1.774   0.000   2.647
    6        0.868   1.783   0.000   2.651
    7        0.867   1.752   0.000   2.619
    8        0.869   1.776   0.000   2.644
    9        0.873   1.771   0.000   2.644
   10        0.871   1.770   0.000   2.641
   11        0.875   1.786   0.000   2.661
   12        0.874   1.774   0.000   2.648
   13        0.870   1.782   0.000   2.652
   14        0.874   1.772   0.000   2.646
   15        0.874   1.772   0.000   2.646
   16        0.875   1.780   0.000   2.655
   17        0.877   1.805   0.000   2.682
   18        0.876   1.783   0.000   2.660
   19        0.872   1.787   0.000   2.658
   20        0.883   1.823   0.000   2.707
   21        0.882   1.804   0.000   2.686
   22        0.867   1.794   0.000   2.661
   23        0.881   1.764   0.000   2.645
   24        0.861   1.736   0.000   2.597
   25        0.859   1.764   0.000   2.623
   26        0.863   1.755   0.000   2.618
   27        0.888   1.790   0.000   2.679
   28        0.890   1.846   0.000   2.736
   29        0.876   1.796   0.000   2.672
   30        0.881   1.806   0.000   2.686
   31        1.241   2.684   0.000   3.925
   32        1.248   2.717   0.000   3.965
   33        1.240   2.705   0.000   3.945
   34        0.286   0.285   4.943   5.514
   35        0.659   0.050   0.000   0.709
   36        0.660   0.050   0.000   0.709
   37        0.660   0.050   0.000   0.709
   38        0.659   0.050   0.000   0.709
   39        0.649   0.091   0.000   0.740
   40        0.660   0.051   0.000   0.711
   41        0.666   0.052   0.000   0.718
   42        0.665   0.052   0.000   0.717
--------------------------------------------------
tot         35.506  62.299   4.943 102.748
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.001  -0.008   0.000  -0.009
    2        0.001   0.021   0.000   0.022
    3       -0.000  -0.005   0.000  -0.006
    4       -0.003  -0.021   0.000  -0.024
    5        0.004   0.077   0.000   0.081
    6        0.001   0.017   0.000   0.018
    7       -0.001  -0.008   0.000  -0.009
    8        0.001   0.021   0.000   0.023
    9        0.004   0.080   0.000   0.084
   10        0.005   0.080   0.000   0.085
   11       -0.001  -0.010   0.000  -0.011
   12       -0.003  -0.021   0.000  -0.024
   13        0.001   0.021   0.000   0.023
   14       -0.002  -0.020   0.000  -0.023
   15       -0.003  -0.020   0.000  -0.023
   16        0.004   0.076   0.000   0.080
   17        0.000   0.006   0.000   0.007
   18       -0.000  -0.004   0.000  -0.004
   19        0.001   0.002   0.000   0.003
   20        0.000   0.001   0.000   0.001
   21        0.001   0.003   0.000   0.004
   22        0.000  -0.008   0.000  -0.008
   23        0.001  -0.020   0.000  -0.019
   24        0.001   0.008   0.000   0.009
   25        0.000   0.003   0.000   0.003
   26        0.001   0.005   0.000   0.006
   27        0.005   0.015   0.000   0.021
   28        0.002   0.008   0.000   0.010
   29        0.000   0.007   0.000   0.008
   30       -0.000  -0.000   0.000  -0.000
   31        0.014   0.021   0.000   0.035
   32       -0.000   0.001   0.000   0.001
   33       -0.006  -0.046   0.000  -0.052
   34        0.084   0.039   4.129   4.251
   35       -0.003   0.001   0.000  -0.002
   36       -0.003   0.001   0.000  -0.001
   37       -0.003   0.001   0.000  -0.002
   38       -0.003   0.001   0.000  -0.002
   39        0.006  -0.000   0.000   0.006
   40        0.004   0.002   0.000   0.005
   41        0.001  -0.001   0.000   0.000
   42       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.113   0.326   4.129   4.567
 
    CHARGE:  cpu time    0.8227: real time    0.8232
    FORLOC:  cpu time    0.0964: real time    0.0964
    FORNL :  cpu time    3.8518: real time    3.8541
    FORCOR:  cpu time    7.5765: real time    7.5829
    FORHAR:  cpu time    0.1781: real time    0.1781
    MIXING:  cpu time    0.0194: real time    0.0194
    OFIELD:  cpu time    0.0000: real time    0.0000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2516.45
      direct lattice vectors                 reciprocal lattice vectors
    17.005428013 -0.016843823  0.004001440     0.058804819  0.000058913 -0.000029889
    -0.009978310  9.960001088  0.000087047     0.000099447  0.100401695  0.000002131
     0.007551892 -0.000322765 14.857392396    -0.000015838 -0.000000604  0.067306570

  length of vectors
    17.005436825  9.960006086 14.857394319     0.058804856  0.100401744  0.067306572


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.625E+02 0.204E+01 0.671E-01   -.639E+02 -.191E+01 -.700E-01   0.539E+00 -.179E-01 0.227E-03   0.165E-02 -.819E-03 0.129E-03
   0.100E+03 -.293E+01 0.971E-01   -.101E+03 0.310E+01 -.990E-01   0.458E+00 -.103E+00 -.187E-03   -.459E-03 0.109E-02 -.869E-04
   0.604E+02 0.419E+00 0.108E+00   -.617E+02 -.193E+00 -.111E+00   0.482E+00 -.199E+00 -.284E-04   -.352E-03 0.203E-03 0.503E-06
   0.203E+03 0.137E+01 0.983E-01   -.203E+03 -.134E+01 -.999E-01   0.952E+00 0.142E-01 0.671E-04   0.475E-03 -.935E-04 0.137E-03
   0.285E+03 -.629E+00 0.963E-01   -.286E+03 0.701E+00 -.974E-01   0.121E+01 -.592E-01 0.708E-04   0.358E-03 0.445E-03 -.560E-04
   0.971E+02 -.311E+01 0.664E-01   -.981E+02 0.316E+01 -.689E-01   0.418E+00 -.806E-01 -.321E-03   -.239E-03 0.813E-03 0.141E-03
   0.527E+02 -.185E+01 0.488E-01   -.538E+02 0.156E+01 -.530E-01   0.194E+00 0.163E+00 -.982E-04   0.484E-03 -.667E-03 0.172E-03
   0.965E+02 0.498E+01 0.580E-01   -.974E+02 -.526E+01 -.618E-01   0.412E+00 0.196E+00 0.604E-03   0.604E-04 -.129E-03 0.489E-03
   0.286E+03 0.118E+01 0.834E-01   -.286E+03 -.121E+01 -.850E-01   0.120E+01 0.350E-01 0.106E-03   -.348E-03 -.221E-03 0.260E-03
   0.287E+03 0.749E+00 0.123E+00   -.287E+03 -.720E+00 -.125E+00   0.125E+01 -.784E-02 0.499E-03   -.485E-03 0.255E-04 0.355E-03
   0.613E+02 -.716E-01 0.380E-01   -.630E+02 -.108E-01 -.420E-01   0.776E+00 0.770E-01 0.194E-03   0.107E-02 0.760E-03 0.398E-03
   0.205E+03 0.247E-01 0.791E-01   -.205E+03 0.293E-01 -.810E-01   0.930E+00 -.349E-01 0.510E-05   -.695E-03 -.134E-03 0.421E-03
   0.989E+02 0.108E+01 0.503E-01   -.100E+03 -.103E+01 -.527E-01   0.503E+00 -.290E-02 -.280E-03   0.152E-02 -.888E-03 0.405E-03
   0.197E+03 0.655E+00 0.737E-01   -.197E+03 -.612E+00 -.754E-01   0.706E+00 -.486E-01 0.164E-03   0.766E-03 0.567E-03 -.433E-05
   0.198E+03 -.104E+01 0.567E-01   -.199E+03 0.915E+00 -.590E-01   0.831E+00 0.802E-01 0.194E-03   0.139E-03 -.340E-04 0.496E-03
   0.286E+03 -.321E+00 0.656E-01   -.286E+03 0.254E+00 -.671E-01   0.125E+01 0.440E-01 -.447E-04   0.553E-03 -.273E-03 0.324E-03
   -.149E+02 0.427E+00 0.201E-01   0.133E+02 -.395E-01 -.237E-01   0.390E+00 -.177E+00 -.174E-03   0.618E-03 -.814E-03 -.393E-04
   -.505E+02 0.854E+01 0.435E-01   0.491E+02 -.844E+01 -.474E-01   0.126E+00 -.270E-01 -.112E-02   0.557E-03 0.288E-03 -.235E-03
   -.559E+01 -.209E+01 0.123E+00   0.392E+01 0.222E+01 -.131E+00   0.408E+00 -.191E+00 0.218E-02   0.206E-02 0.478E-03 -.133E-03
   -.268E+03 0.268E+02 -.200E+00   0.268E+03 -.260E+02 0.196E+00   -.174E+01 -.175E+00 -.218E-02   -.948E-03 0.160E-03 -.117E-03
   -.145E+03 0.247E+02 0.240E-01   0.144E+03 -.249E+02 -.319E-01   -.646E+00 0.342E+00 0.125E-03   0.107E-03 -.866E-03 -.155E-04
   -.174E+03 0.549E+02 0.109E+00   0.174E+03 -.584E+02 -.131E+00   -.171E+01 0.299E+01 0.501E-02   0.989E-03 0.100E-02 0.209E-03
   -.244E+03 0.120E+03 0.186E+00   0.241E+03 -.125E+03 -.207E+00   0.942E+00 0.398E+01 0.195E-02   -.157E-02 -.553E-03 0.223E-03
   -.157E+02 -.159E+02 0.650E-01   0.106E+02 0.157E+02 -.829E-01   0.344E+01 -.167E+00 0.549E-02   0.977E-03 0.835E-03 0.269E-04
   -.175E+02 -.730E+00 0.303E-01   0.159E+02 0.886E-01 -.409E-01   0.946E-02 0.377E+00 0.445E-03   0.169E-02 -.689E-03 -.187E-03
   -.270E+02 0.117E+02 0.999E-01   0.203E+02 -.126E+02 -.112E+00   0.456E+01 0.767E+00 -.306E-02   0.545E-03 -.187E-02 -.326E-03
   -.286E+03 -.461E+02 0.121E+00   0.286E+03 0.515E+02 -.148E+00   -.236E+01 -.450E+01 0.497E-02   -.786E-04 0.117E-03 -.311E-03
   -.172E+03 -.693E+01 -.161E+00   0.170E+03 0.892E+01 0.155E+00   -.273E+00 -.122E+01 -.301E-02   0.404E-05 -.412E-03 -.111E-03
   -.100E+02 0.125E+01 0.407E-01   0.789E+01 -.121E+01 -.474E-01   0.560E+00 0.625E-01 -.501E-04   -.309E-03 0.183E-02 -.325E-04
   -.532E+02 -.245E+01 -.234E-01   0.513E+02 0.302E+01 0.177E-01   0.392E+00 -.199E+00 -.264E-03   0.359E-04 -.342E-03 0.906E-04
   -.162E+03 -.609E+02 -.206E+00   0.172E+03 0.789E+02 0.208E+00   -.117E+02 -.191E+02 -.325E-01   -.102E-02 0.467E-03 0.762E-04
   -.204E+03 0.363E+02 0.771E+00   0.210E+03 -.552E+02 -.866E+00   -.907E+01 0.191E+02 0.548E-01   0.165E-02 -.496E-03 -.514E-03
   -.360E+03 -.720E+02 0.396E+00   0.354E+03 0.891E+02 -.460E+00   0.439E+01 -.185E+02 0.260E-01   -.200E-02 -.155E-02 0.868E-04
   -.414E+03 -.137E+03 -.340E+01   0.408E+03 0.130E+03 0.320E+01   0.227E+01 0.445E+01 0.963E-01   -.325E-02 0.678E-03 -.492E-03
   0.108E+03 0.570E+00 0.297E-01   -.113E+03 -.666E+00 -.316E-01   0.595E+01 0.104E+00 0.146E-02   -.710E-04 0.112E-04 0.334E-04
   0.107E+03 -.452E-01 0.224E-01   -.113E+03 0.159E-01 -.240E-01   0.594E+01 0.296E-01 0.109E-02   -.142E-03 0.369E-05 0.455E-04
   0.107E+03 -.349E+00 0.321E-01   -.113E+03 0.440E+00 -.339E-01   0.594E+01 -.936E-01 0.147E-02   -.205E-03 0.537E-04 -.110E-04
   0.107E+03 0.268E+00 0.364E-01   -.113E+03 -.254E+00 -.383E-01   0.594E+01 -.108E-01 0.153E-02   -.677E-04 -.434E-04 0.441E-04
   -.117E+03 0.768E+00 0.296E-01   0.124E+03 -.140E+01 -.350E-01   -.778E+01 0.549E+00 0.339E-03   0.178E-03 -.145E-03 0.173E-04
   -.111E+03 -.965E+01 0.657E-01   0.116E+03 0.102E+02 -.747E-01   -.611E+01 -.193E+00 0.114E-02   -.245E-03 -.572E-05 -.450E-04
   -.848E+02 0.548E+02 0.520E-01   0.877E+02 -.599E+02 -.577E-01   -.334E+01 0.522E+01 0.232E-02   -.305E-03 0.884E-04 0.303E-04
   -.107E+03 0.138E+02 -.920E-01   0.112E+03 -.140E+02 0.953E-01   -.609E+01 0.427E+00 -.507E-02   -.172E-04 0.552E-04 -.185E-04
 -----------------------------------------------------------------------------------------------
   -.253E+01 0.607E+01 -.163E+00   0.114E-12 -.888E-13 -.444E-15   0.254E+01 -.609E+01 0.160E+00   0.367E-02 -.108E-02 0.188E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.72246      0.61072      7.42904        -0.004968      0.002239     -0.000272
      6.03760      1.85614      7.42871         0.003631     -0.002131     -0.000182
      6.76073      3.09630      7.42898         0.002585      0.004017     -0.000230
      4.59286      1.85398      7.42825        -0.002085      0.004330     -0.000219
      3.93384      3.10464      7.42816        -0.002352      0.000247     -0.000126
      6.07250      4.34617      7.42888         0.000493     -0.000110     -0.000128
      6.79954      5.58120      7.42923         0.000438      0.003360     -0.000010
      6.06262      6.81962      7.42896         0.002369      0.000456     -0.000135
      3.92516      8.06089      7.42831        -0.001177      0.003764     -0.000241
      3.91620      0.60569      7.42802        -0.000709      0.000893     -0.000249
      6.72963      8.07632      7.42921        -0.003596      0.001730     -0.000204
      4.58001      9.31631      7.42842        -0.000529      0.000400     -0.000291
      6.02178      9.31900      7.42893         0.000568      0.002870     -0.000228
      4.62455      4.34370      7.42844         0.000601      0.001206     -0.000108
      4.61458      6.81930      7.42854        -0.000970     -0.000208     -0.000190
      3.93895      5.57884      7.42837        -0.002636      0.003971     -0.000189
      8.14539      0.61448      7.42972         0.000784      0.002461     -0.000161
      8.87187      1.83677      7.43001         0.001576     -0.000928     -0.000080
      8.19063      3.08563      7.42962        -0.005782      0.001268     -0.000157
     10.97095      0.59640      7.43144         0.004638     -0.002284     -0.000168
     10.30812      1.80902      7.43073        -0.000991      0.008901     -0.000249
     11.00585      3.05120      7.43106        -0.009072     -0.010009      0.000139
     12.41782      3.09388      7.43097         0.004108      0.000155     -0.000494
      8.95450      4.31204      7.43041         0.004998     -0.001714      0.000405
      8.25011      5.58269      7.42990        -0.004623      0.001582      0.000098
      8.90392      6.86950      7.42988         0.007471      0.005314     -0.000472
     10.90111      8.14725      7.43046        -0.000551     -0.004950     -0.001297
     10.24358      9.36672      7.43102        -0.001139      0.000757     -0.000190
      8.15575      8.08951      7.42974         0.001669     -0.006359     -0.000290
      8.82633      9.33752      7.43019        -0.000517      0.003278     -0.000233
     10.31786      4.24932      7.43193         0.000496      0.003659      0.001887
     10.27302      6.97528      7.42970        -0.001296      0.002278     -0.001615
     13.08710      4.25170      7.43134         0.010831     -0.009986     -0.000357
     11.79869      5.70820      7.43947         0.005628     -0.002572      0.010436
      2.84018      8.04124      7.42801        -0.000942      0.001768     -0.000188
      2.85417      5.57350      7.42815         0.000354      0.001347     -0.000233
      2.84888      3.12237      7.42787         0.000630      0.001925     -0.000151
      2.83103      0.60790      7.42771        -0.000706      0.002482     -0.000221
     14.09236      4.15804      7.43131         0.000141     -0.018501     -0.000464
     11.98789      8.13865      7.43036         0.000742      0.002525     -0.002061
     12.98717      2.17635      7.43053        -0.005321     -0.009160     -0.000784
     12.04749      0.53035      7.43231        -0.004786     -0.000271     -0.000098
 -----------------------------------------------------------------------------------
    total drift:                                0.009560     -0.016329     -0.000381


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -289.65286730 eV

  energy  without entropy=     -289.47677376  energy(sigma->0) =     -289.56482053
 
 d Force = 0.6898195E-05[-0.806E-07, 0.139E-04]  d Energy = 0.1663080E-04-0.973E-05
 d Force = 0.6106267E-01[ 0.610E-01, 0.611E-01]  d Ewald  = 0.6106267E-01 0.913E-09


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


    POTLOK:  cpu time   23.0022: real time   23.0227


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.018507    0.006273
  FORCE total and by dimension    0.040653    0.018501
  Stress total and by dimension    0.000000    0.000000


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time  183.0239: real time  190.3165
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.876   1.790   0.000   2.666
    2        0.871   1.780   0.000   2.651
    3        0.872   1.776   0.000   2.648
    4        0.874   1.773   0.000   2.648
    5        0.874   1.774   0.000   2.647
    6        0.868   1.783   0.000   2.651
    7        0.867   1.752   0.000   2.619
    8        0.869   1.776   0.000   2.644
    9        0.873   1.771   0.000   2.644
   10        0.871   1.770   0.000   2.641
   11        0.875   1.786   0.000   2.661
   12        0.874   1.774   0.000   2.648
   13        0.870   1.782   0.000   2.652
   14        0.874   1.772   0.000   2.646
   15        0.874   1.772   0.000   2.646
   16        0.875   1.780   0.000   2.655
   17        0.877   1.805   0.000   2.682
   18        0.876   1.783   0.000   2.660
   19        0.872   1.787   0.000   2.658
   20        0.883   1.823   0.000   2.707
   21        0.882   1.804   0.000   2.686
   22        0.867   1.794   0.000   2.661
   23        0.881   1.764   0.000   2.645
   24        0.861   1.736   0.000   2.597
   25        0.859   1.764   0.000   2.623
   26        0.863   1.755   0.000   2.618
   27        0.888   1.790   0.000   2.679
   28        0.890   1.846   0.000   2.736
   29        0.876   1.796   0.000   2.672
   30        0.881   1.806   0.000   2.686
   31        1.241   2.684   0.000   3.925
   32        1.248   2.717   0.000   3.965
   33        1.240   2.705   0.000   3.945
   34        0.286   0.285   4.943   5.514
   35        0.659   0.050   0.000   0.709
   36        0.660   0.050   0.000   0.709
   37        0.660   0.050   0.000   0.709
   38        0.659   0.050   0.000   0.709
   39        0.649   0.091   0.000   0.740
   40        0.660   0.051   0.000   0.711
   41        0.666   0.052   0.000   0.718
   42        0.665   0.052   0.000   0.717
--------------------------------------------------
tot         35.506  62.299   4.943 102.748
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.001  -0.008   0.000  -0.009
    2        0.001   0.021   0.000   0.022
    3       -0.000  -0.005   0.000  -0.006
    4       -0.003  -0.021   0.000  -0.024
    5        0.004   0.077   0.000   0.081
    6        0.001   0.017   0.000   0.018
    7       -0.001  -0.008   0.000  -0.009
    8        0.001   0.021   0.000   0.023
    9        0.004   0.080   0.000   0.084
   10        0.005   0.080   0.000   0.085
   11       -0.001  -0.010   0.000  -0.011
   12       -0.003  -0.021   0.000  -0.024
   13        0.001   0.021   0.000   0.023
   14       -0.002  -0.020   0.000  -0.023
   15       -0.003  -0.020   0.000  -0.023
   16        0.004   0.076   0.000   0.080
   17        0.000   0.006   0.000   0.007
   18       -0.000  -0.004   0.000  -0.004
   19        0.001   0.002   0.000   0.003
   20        0.000   0.001   0.000   0.001
   21        0.001   0.003   0.000   0.004
   22        0.000  -0.008   0.000  -0.008
   23        0.001  -0.020   0.000  -0.019
   24        0.001   0.008   0.000   0.009
   25        0.000   0.003   0.000   0.003
   26        0.001   0.005   0.000   0.006
   27        0.005   0.015   0.000   0.021
   28        0.002   0.008   0.000   0.010
   29        0.000   0.007   0.000   0.008
   30       -0.000  -0.000   0.000  -0.000
   31        0.014   0.021   0.000   0.035
   32       -0.000   0.001   0.000   0.001
   33       -0.006  -0.046   0.000  -0.052
   34        0.084   0.039   4.129   4.251
   35       -0.003   0.001   0.000  -0.002
   36       -0.003   0.001   0.000  -0.001
   37       -0.003   0.001   0.000  -0.002
   38       -0.003   0.001   0.000  -0.002
   39        0.006  -0.000   0.000   0.006
   40        0.004   0.002   0.000   0.005
   41        0.001  -0.001   0.000   0.000
   42       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.113   0.326   4.129   4.567
 

 total amount of memory used by VASP MPI-rank0   167673. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       4382. kBytes
   fftplans  :      17171. kBytes
   grid      :      49167. kBytes
   one-center:         62. kBytes
   wavefun   :      66891. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      609.560
                            User time (sec):      574.915
                          System time (sec):       34.645
                         Elapsed time (sec):      623.372
  
                   Maximum memory used (kb):      629744.
                   Average memory used (kb):           0.
  
                          Minor page faults:       345708
                          Major page faults:            0
                 Voluntary context switches:        56693
