 vasp.5.2.2 15Apr09 complex 
 executed on             LinuxIFC date 2011.11.10  10:51:29
 running on    6 nodes
 each image running on    2 nodes
 distr:  one band on    2 nodes,    1 groups


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


 INCAR:
 POTCAR:   PAW_PBE Al 04Jan2001                   
 POTCAR:   PAW_PBE Al 04Jan2001                   
   VRHFIN =Al: s2p1                                                             
   LEXCH  = PE                                                                  
   EATOM  =    53.5387 eV,    3.9350 Ry                                         
                                                                                
   TITEL  = PAW_PBE Al 04Jan2001                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   26.982; ZVAL   =    3.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.650; RWIGS  =    1.402    wigner-seitz radius (au A)           
   ENMAX  =  240.300; ENMIN  =  180.225 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  291.052                                                            
   DEXC   =    -.041                                                            
   RMAX   =    2.974    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.966    radius for radial grids                                 
   QCUT   =   -4.203; QGAM   =    8.405    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.900                                                     
     0   .000     23  1.900                                                     
     1   .000     23  1.900                                                     
     1  1.000     23  1.900                                                     
     2   .000      7  1.900                                                     
  local pseudopotential read in
  partial core-charges 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
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection operators      |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: If you want to do a very accurate calculations keep the          |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 PAW_PBE Al 04Jan2001                   :
 energy of atom  1       EATOM=  -53.5387
 kinetic energy error for atom=    0.0006 (will be added to EATOM!!)
 
 
 POSCAR: POSCAR_03:FCC Al endpoint 1             
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 2.03d, (02/18/09)

 CHAIN: initializing optimizer
 
 OPT: Using VASP QUASI-newton optimizer
 CHAIN: Read ICHAIN            0
 CHAIN: Running the NEB
 NEB:          SPRING     -5.000000
 NEB:          LCLIMB      T
 NEB:     LTANGENTOLD      F
 NEB:           LDNEB      F
 NEB:        LDNEBORG      F
 NEB:          EFIRST      0.000000
 NEB:           ELAST      0.000000
 
 POSCAR: POSCAR_00:FCC Al endpoint 1             
  positions in direct lattice
  No initial velocities read in
 
 POSCAR: POSCAR_04:FCC Al endpoint 1             
  positions in direct lattice
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.005  0.005  0.500-  16 2.80  17 2.80  24 2.80  25 2.80  20 2.82  21 2.82  26 2.82  27 2.82
                            15 2.82  13 2.83  11 2.83   9 2.83
   2  0.001  0.511  0.000-  14 2.76  26 2.80  27 2.80  22 2.80  23 2.80  12 2.82  10 2.83  24 2.89
                            25 2.89  18 2.89  19 2.89
   3  0.005  0.507  0.500-  24 2.78  25 2.78  26 2.80  27 2.80  18 2.80  19 2.80  22 2.82  23 2.82
                            15 2.82  13 2.82  11 2.82   9 2.83
   4  0.511  0.001  0.000-  14 2.76  20 2.80  21 2.80  30 2.80  31 2.80  10 2.82  12 2.83  16 2.89
                            17 2.89  28 2.89  29 2.89
   5  0.507  0.005  0.500-  16 2.78  17 2.78  20 2.80  21 2.80  28 2.80  29 2.80  30 2.82  31 2.82
                            15 2.82  11 2.82  13 2.82   9 2.83
   6  0.511  0.511  0.000-  14 2.74  22 2.80  23 2.80  30 2.80  31 2.80  12 2.81  10 2.81  28 2.89
                            29 2.89  18 2.89  19 2.89
   7  0.507  0.507  0.500-  18 2.80  19 2.80  28 2.80  29 2.80  22 2.82  23 2.82  30 2.82  31 2.82
                            15 2.82  13 2.82  11 2.82   9 2.83
   8  0.065  0.065  0.000-  16 2.62  17 2.62  24 2.62  25 2.62  10 2.92  12 2.92  20 3.23  21 3.23
                            26 3.23  27 3.23
   9  0.256  0.256  0.500-  16 2.82  17 2.82  24 2.82  25 2.82  18 2.82  19 2.82  28 2.82  29 2.82
                             7 2.83   5 2.83   3 2.83   1 2.83
  10  0.258  0.754  0.000-   6 2.81  18 2.82  19 2.82  30 2.82  31 2.82   4 2.82   2 2.83  16 2.85
                            17 2.85  26 2.85  27 2.85   8 2.92
  11  0.256  0.756  0.500-  16 2.75  17 2.75  18 2.76  19 2.76  26 2.82  27 2.82  30 2.82  31 2.82
                             7 2.82   5 2.82   3 2.82   1 2.83
  12  0.754  0.258  0.000-   6 2.81  28 2.82  29 2.82  22 2.82  23 2.82   2 2.82   4 2.83  24 2.85
                            25 2.85  20 2.85  21 2.85   8 2.92
  13  0.756  0.256  0.500-  24 2.75  25 2.75  28 2.76  29 2.76  20 2.82  21 2.82  22 2.82  23 2.82
                             7 2.82   3 2.82   5 2.82   1 2.83
  14  0.754  0.754  0.000-   6 2.74   4 2.76   2 2.76  22 2.82  23 2.82  30 2.82  31 2.82  26 2.85
                            27 2.85  20 2.85  21 2.85
  15  0.756  0.756  0.500-  20 2.81  21 2.81  26 2.81  27 2.81  22 2.82  23 2.82  30 2.82  31 2.82
                             7 2.82   5 2.82   3 2.82   1 2.82
  16  0.258  0.001  0.257-   8 2.62  11 2.75   5 2.78  30 2.79   1 2.80   9 2.82  26 2.82  10 2.85
                            28 2.88   4 2.89  24 2.91
  17  0.258  0.001  0.743-   8 2.62  11 2.75   5 2.78  31 2.79   1 2.80   9 2.82  27 2.82  10 2.85
                            29 2.88   4 2.89  25 2.91
  18  0.256  0.511  0.256-  11 2.76  26 2.79  30 2.80   7 2.80   3 2.80  10 2.82   9 2.82  24 2.88
                            28 2.88   6 2.89   2 2.89
  19  0.256  0.511  0.744-  11 2.76  27 2.79  31 2.80   7 2.80   3 2.80  10 2.82   9 2.82  25 2.88
                            29 2.88   6 2.89   2 2.89
  20  0.754  0.005  0.252-  28 2.79   5 2.80   4 2.80  30 2.81  15 2.81  13 2.82   1 2.82  24 2.82
                            26 2.84  14 2.85  12 2.85   8 3.23
  21  0.754  0.005  0.748-  29 2.79   5 2.80   4 2.80  31 2.81  15 2.81  13 2.82   1 2.82  25 2.82
                            27 2.84  14 2.85  12 2.85   8 3.23
  22  0.756  0.507  0.251-  24 2.79  28 2.80   6 2.80   2 2.80  26 2.81  15 2.82   7 2.82  30 2.82
                            14 2.82   3 2.82  13 2.82  12 2.82
  23  0.756  0.507  0.749-  25 2.79  29 2.80   6 2.80   2 2.80  27 2.81  15 2.82   7 2.82  31 2.82
                            14 2.82   3 2.82  13 2.82  12 2.82
  24  0.001  0.258  0.257-   8 2.62  13 2.75   3 2.78  22 2.79   1 2.80   9 2.82  20 2.82  12 2.85
                            18 2.88   2 2.89  16 2.91
  25  0.001  0.258  0.743-   8 2.62  13 2.75   3 2.78  23 2.79   1 2.80   9 2.82  21 2.82  12 2.85
                            19 2.88   2 2.89  17 2.91
  26  0.005  0.754  0.252-  18 2.79   3 2.80   2 2.80  22 2.81  15 2.81  11 2.82   1 2.82  16 2.82
                            20 2.84  14 2.85  10 2.85   8 3.23
  27  0.005  0.754  0.748-  19 2.79   3 2.80   2 2.80  23 2.81  15 2.81  11 2.82   1 2.82  17 2.82
                            21 2.84  14 2.85  10 2.85   8 3.23
  28  0.511  0.256  0.256-  13 2.76  20 2.79  22 2.80   7 2.80   5 2.80  12 2.82   9 2.82  16 2.88
                            18 2.88   6 2.89   4 2.89
  29  0.511  0.256  0.744-  13 2.76  21 2.79  23 2.80   7 2.80   5 2.80  12 2.82   9 2.82  17 2.88
                            19 2.88   6 2.89   4 2.89
  30  0.507  0.756  0.251-  16 2.79  18 2.80   6 2.80   4 2.80  20 2.81  15 2.82   7 2.82  22 2.82
                            14 2.82   5 2.82  11 2.82  10 2.82
  31  0.507  0.756  0.749-  17 2.79  19 2.80   6 2.80   4 2.80  21 2.81  15 2.82   7 2.82  23 2.82
                            14 2.82   5 2.82  11 2.82  10 2.82
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     7.9894616391
  
  Lattice vectors:
  
 A1 = (   7.9894616391,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   7.9894616391,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   7.9894616391)
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

Analysis of symmetry for initial positions (statically):

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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_2v.

Analysis of symmetry for dynamics (positions and initial velocities):

 Subroutine DYNSYM returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  4 trial space group operations
 (whereof  4 operations were pure point group operations)
 and found also     1 'primitive' translations


The dynamic configuration has the point symmetry C_2v.
 
 
 KPOINTS: FCC test                                

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     62
   number of dos      NEDOS =    301   number of ions     NIONS =     31
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 125000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   9738
   dimension x,y,z NGX =    50 NGY =   50 NGZ =   50
   dimension x,y,z NGXF=   100 NGYF=  100 NGZF=  100
   support grid    NGXF=   100 NGYF=  100 NGZF=  100
   ions per type =              31
 NGX,Y,Z   is equivalent  to a cutoff of  10.40, 10.40, 10.40 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  20.81, 20.81, 20.81 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    49 NGY =   49 NGZ =   49
 SYSTEM =  unknown system                          
 POSCAR =  POSCAR_03:FCC Al endpoint 1             

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    medium, high low
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  360.0 eV  26.46 Ry    5.14 a.u.  12.36 12.36 12.36*2*pi/ulx,y,z
   ENINI  =  360.0     initial cutoff
   ENAUG  =  291.1 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   LCOMPAT=      F    compatible to vasp.4.4
   LREAL_COMPAT= F    compatible to vasp.4.5.1-3
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-02   stopping-criterion for IOM
   NSW    =    191    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    191    inner block; outer block 
   IBRION =      1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.146E-26a.u.
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  26.98
  Ionic Valenz
   ZVAL   =   3.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
   NELECT =      93.0000    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  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.40E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      16.45       111.02
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.928364  1.754354 11.726314  0.861860
  Thomas-Fermi vector in A             =   2.054533
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      F    write CHGCAR
   LVTOT  =      F    write LOCPOT, local potential
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =      0    0 simple, 1 ext, 2 COOP (PROOUT)


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

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   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

 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

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field



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


 quasi-Newton-method for relaxation of ions
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           15
 reciprocal 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)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      360.00
  volume of cell :      509.98
      direct lattice vectors                 reciprocal lattice vectors
     7.989461639  0.000000000  0.000000000     0.125164879  0.000000000  0.000000000
     0.000000000  7.989461639  0.000000000     0.000000000  0.125164879  0.000000000
     0.000000000  0.000000000  7.989461639     0.000000000  0.000000000  0.125164879

  length of vectors
     7.989461639  7.989461639  7.989461639     0.125164879  0.125164879  0.125164879


 
 k-points in units of 2pi/SCALE and weight: FCC test                                
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: FCC test                                
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.00541213  0.00541213  0.50000000
   0.00064973  0.51144705  0.00000000
   0.00541213  0.50668464  0.50000000
   0.51144705  0.00064973  0.00000000
   0.50668464  0.00541213  0.50000000
   0.51144705  0.51144705  0.00000000
   0.50668464  0.50668464  0.50000000
   0.06494930  0.06494930  0.00000000
   0.25626051  0.25626051  0.50000000
   0.25784796  0.75424882  0.00000000
   0.25626051  0.75583626  0.50000000
   0.75424882  0.25784796  0.00000000
   0.75583626  0.25626051  0.50000000
   0.75424882  0.75424882  0.00000000
   0.75583626  0.75583626  0.50000000
   0.25784796  0.00064973  0.25719823
   0.25784796  0.00064973  0.74280177
   0.25626051  0.51144705  0.25561079
   0.25626051  0.51144705  0.74438921
   0.75424882  0.00541213  0.25243582
   0.75424882  0.00541213  0.74756418
   0.75583626  0.50668464  0.25084838
   0.75583626  0.50668464  0.74915162
   0.00064973  0.25784796  0.25719823
   0.00064973  0.25784796  0.74280177
   0.00541213  0.75424882  0.25243582
   0.00541213  0.75424882  0.74756418
   0.51144705  0.25626051  0.25561079
   0.51144705  0.25626051  0.74438921
   0.50668464  0.75583626  0.25084838
   0.50668464  0.75583626  0.74915162
 
 position of ions in cartesian coordinates  (Angst):
   0.04324002  0.04324002  3.99473082
   0.00519098  4.08618656  0.00000000
   0.04324002  4.04813751  3.99473082
   4.08618656  0.00519098  0.00000000
   4.04813751  0.04324002  3.99473082
   4.08618656  4.08618656  0.00000000
   4.04813751  4.04813751  3.99473082
   0.51890992  0.51890992  0.00000000
   2.04738355  2.04738355  3.99473082
   2.06006636  6.02604200  0.00000000
   2.04738355  6.03872480  3.99473082
   6.02604200  2.06006636  0.00000000
   6.03872480  2.04738355  3.99473082
   6.02604200  6.02604200  0.00000000
   6.03872480  6.03872480  3.99473082
   2.06006636  0.00519098  2.05487538
   2.06006636  0.00519098  5.93458626
   2.04738355  4.08618656  2.04219257
   2.04738355  4.08618656  5.94726906
   6.02604200  0.04324002  2.01682634
   6.02604200  0.04324002  5.97263530
   6.03872480  4.04813751  2.00414353
   6.03872480  4.04813751  5.98531811
   0.00519098  2.06006636  2.05487538
   0.00519098  2.06006636  5.93458626
   0.04324002  6.02604200  2.01682634
   0.04324002  6.02604200  5.97263530
   4.08618656  2.04738355  2.04219257
   4.08618656  2.04738355  5.94726906
   4.04813751  6.03872480  2.00414353
   4.04813751  6.03872480  5.98531811
 


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


 k-point  1 :  0.00000.00000.0000  plane waves:    7881

 maximum and minimum number of plane-waves per node :    3953   3928

 maximum number of plane-waves:    7881
 maximal index in each direction: 
   IXMAX= 12   IYMAX= 12   IZMAX= 12
   IXMIN=-12   IYMIN=-12   IZMIN=-12

 NGX is ok and might be reduce to  50
 NGY is ok and might be reduce to  50
 NGZ is ok and might be reduce to  50

 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 on root node  90106. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :     2213. kBytes
   fftplans  :    18956. kBytes
   grid      :    34840. kBytes
   one-center:       49. kBytes
   wavefun   :     4048. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 25   NGY = 25   NGZ = 25
  (NGX  =100   NGY  =100   NGZ  =100)
  gives a total of  15625 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron   93.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         4653 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.222
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.01: real time    0.02
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.05: real time    1.06
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.40: real time    3.40
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.52: real time    4.53

 eigenvalue-minimisations  :   124
 total energy-change (2. order) : 0.1054889E+03  (-0.2614107E+04)
 number of electron   93.0000000 magnetization 
 augmentation part    93.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.28328269
  -1/2 Hartree   DENC   =       -22.94370977
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -812.69967577
  PAW double counting   =      1102.18190231     -111.56847430
  entropy T*S    EENTRO =        -0.03826606
  eigenvalues    EBANDS =       546.48846425
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       105.48888421 eV

  energy without entropy =      105.52715027  energy(sigma->0) =      105.50163956


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




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


     EDDAV:  cpu time    3.78: real time    3.78
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.78: real time    3.79

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.1913870E+03  (-0.1773838E+03)
 number of electron   93.0000000 magnetization 
 augmentation part    93.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.28328269
  -1/2 Hartree   DENC   =       -22.94370977
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -812.69967577
  PAW double counting   =      1102.18190231     -111.56847430
  entropy T*S    EENTRO =        -0.02118416
  eigenvalues    EBANDS =       355.08442671
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -85.89807142 eV

  energy without entropy =      -85.87688727  energy(sigma->0) =      -85.89101004


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




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


     EDDAV:  cpu time    4.25: real time    4.25
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.25: real time    4.25

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1502675E+02  (-0.1441932E+02)
 number of electron   93.0000000 magnetization 
 augmentation part    93.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.28328269
  -1/2 Hartree   DENC   =       -22.94370977
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -812.69967577
  PAW double counting   =      1102.18190231     -111.56847430
  entropy T*S    EENTRO =        -0.03915369
  eigenvalues    EBANDS =       340.07565023
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =      -100.92481743 eV

  energy without entropy =     -100.88566374  energy(sigma->0) =     -100.91176620


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




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


     EDDAV:  cpu time    4.25: real time    4.25
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.25: real time    4.25

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.4167112E+00  (-0.4126051E+00)
 number of electron   93.0000000 magnetization 
 augmentation part    93.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.28328269
  -1/2 Hartree   DENC   =       -22.94370977
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -812.69967577
  PAW double counting   =      1102.18190231     -111.56847430
  entropy T*S    EENTRO =        -0.03642483
  eigenvalues    EBANDS =       339.65621022
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =      -101.34152859 eV

  energy without entropy =     -101.30510376  energy(sigma->0) =     -101.32938698


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




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


     EDDAV:  cpu time    4.09: real time    4.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.41
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    4.54: real time    4.54

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.6385297E-02  (-0.6363960E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9499581 magnetization 

 Broyden mixing:
  rms(total) = 0.68565E+00    rms(broyden)= 0.68564E+00
  rms(prec ) = 0.13800E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.28328269
  -1/2 Hartree   DENC   =       -22.94370977
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -812.69967577
  PAW double counting   =      1102.18190231     -111.56847430
  entropy T*S    EENTRO =        -0.03617629
  eigenvalues    EBANDS =       339.64957637
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =      -101.34791389 eV

  energy without entropy =     -101.31173760  energy(sigma->0) =     -101.33585512


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.92: real time    3.93
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.41
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.48: real time    5.49

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.1499570E+01  (-0.7051758E+00)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9622900 magnetization 

 Broyden mixing:
  rms(total) = 0.40813E+00    rms(broyden)= 0.40813E+00
  rms(prec ) = 0.69906E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7156
  1.7156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.28328269
  -1/2 Hartree   DENC   =       -26.60448072
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -811.33126232
  PAW double counting   =      1102.79647213     -112.29364736
  entropy T*S    EENTRO =        -0.04928038
  eigenvalues    EBANDS =       343.56521159
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.84834350 eV

  energy without entropy =      -99.79906313  energy(sigma->0) =      -99.83191671


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.08: real time    4.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.41
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.64: real time    5.64

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.2937126E+00  (-0.1109859E+00)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9711507 magnetization 

 Broyden mixing:
  rms(total) = 0.26429E+00    rms(broyden)= 0.26429E+00
  rms(prec ) = 0.40227E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5844
  2.4480  0.7208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.28328269
  -1/2 Hartree   DENC   =       -26.73614902
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -810.48945963
  PAW double counting   =      1102.92277899     -112.48726876
  entropy T*S    EENTRO =        -0.07942224
  eigenvalues    EBANDS =       343.24624622
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.55463088 eV

  energy without entropy =      -99.47520864  energy(sigma->0) =      -99.52815680


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.24: real time    4.24
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.41
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.80: real time    5.80

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.1603371E+00  (-0.2868904E-01)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9862572 magnetization 

 Broyden mixing:
  rms(total) = 0.75130E-01    rms(broyden)= 0.75130E-01
  rms(prec ) = 0.11789E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4158
  2.5564  0.9894  0.7014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.28328269
  -1/2 Hartree   DENC   =       -28.42261176
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -809.12175178
  PAW double counting   =      1103.18264508     -112.86739387
  entropy T*S    EENTRO =        -0.07855301
  eigenvalues    EBANDS =       343.84472802
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.39429377 eV

  energy without entropy =      -99.31574076  energy(sigma->0) =      -99.36810943


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.24: real time    4.24
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.41
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.80: real time    5.80

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.1420631E-01  (-0.3247491E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9920027 magnetization 

 Broyden mixing:
  rms(total) = 0.19308E-01    rms(broyden)= 0.19308E-01
  rms(prec ) = 0.37867E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4005
  2.5875  1.4369  0.7045  0.8733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.28328269
  -1/2 Hartree   DENC   =       -28.93683867
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.62982909
  PAW double counting   =      1103.44641453     -113.18817419
  entropy T*S    EENTRO =        -0.07735341
  eigenvalues    EBANDS =       343.93704982
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.38008746 eV

  energy without entropy =      -99.30273405  energy(sigma->0) =      -99.35430299


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.08: real time    4.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.41
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.65: real time    5.65

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.1410643E-02  (-0.4611894E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9936410 magnetization 

 Broyden mixing:
  rms(total) = 0.84921E-02    rms(broyden)= 0.84921E-02
  rms(prec ) = 0.15756E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3676
  2.6121  1.8133  0.9491  0.6897  0.7739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.28328269
  -1/2 Hartree   DENC   =       -28.96313327
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.53863501
  PAW double counting   =      1103.63965876     -113.40220612
  entropy T*S    EENTRO =        -0.07670102
  eigenvalues    EBANDS =       343.89369629
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.37867682 eV

  energy without entropy =      -99.30197580  energy(sigma->0) =      -99.35310981


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.09: real time    4.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.41
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.65: real time    5.65

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.2055616E-03  (-0.1230595E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9945347 magnetization 

 Broyden mixing:
  rms(total) = 0.31496E-02    rms(broyden)= 0.31496E-02
  rms(prec ) = 0.49845E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3480
  2.6249  1.9871  1.1572  0.9097  0.7507  0.6581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.28328269
  -1/2 Hartree   DENC   =       -28.95773777
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.50119166
  PAW double counting   =      1103.79377632     -113.57075763
  entropy T*S    EENTRO =        -0.07633886
  eigenvalues    EBANDS =       343.86513479
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.37847125 eV

  energy without entropy =      -99.30213240  energy(sigma->0) =      -99.35302497


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.00: real time    3.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.12: real time    4.12

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.1104721E-04  (-0.1052036E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9945347 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.28328269
  -1/2 Hartree   DENC   =       -28.96894008
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.48981295
  PAW double counting   =      1103.85689400     -113.64006009
  entropy T*S    EENTRO =        -0.07660722
  eigenvalues    EBANDS =       343.87140049
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.37848230 eV

  energy without entropy =      -99.30187509  energy(sigma->0) =      -99.35294656


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6232       2 -72.8124       3 -72.5298       4 -72.8124       5 -72.5298
       6 -72.5801       7 -72.6084       8 -72.8862       9 -72.7040      10 -72.8229
      11 -72.2449      12 -72.8229      13 -72.2449      14 -72.2845      15 -72.5917
      16 -72.6823      17 -72.6823      18 -72.7682      19 -72.7682      20 -72.7208
      21 -72.7208      22 -72.6394      23 -72.6394      24 -72.6823      25 -72.6823
      26 -72.7208      27 -72.7208      28 -72.7682      29 -72.7682      30 -72.6394
      31 -72.6394
 
 
 
 E-fermi :   8.2015     XC(G=0): -10.1711     alpha+bet :-14.9207
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2416      2.00000
      2      -1.0812      2.00000
      3      -1.0706      2.00000
      4      -1.0187      2.00000
      5      -0.9954      2.00000
      6      -0.8665      2.00000
      7      -0.5949      2.00000
      8       1.1443      2.00000
      9       1.1480      2.00000
     10       1.1491      2.00000
     11       1.1936      2.00000
     12       1.2054      2.00000
     13       1.2250      2.00000
     14       1.2491      2.00000
     15       1.3854      2.00000
     16       1.4778      2.00000
     17       1.4952      2.00000
     18       1.5203      2.00000
     19       2.2691      2.00000
     20       3.2622      2.00000
     21       3.4065      2.00000
     22       3.4981      2.00000
     23       3.5208      2.00000
     24       3.6495      2.00000
     25       3.6554      2.00000
     26       3.8333      2.00000
     27       4.3991      2.00000
     28       5.1783      2.00000
     29       5.1833      2.00000
     30       5.2283      2.00000
     31       6.4650      2.00000
     32       6.5446      2.00000
     33       6.7613      2.00000
     34       7.0379      2.00000
     35       7.0566      2.00000
     36       7.1021      2.00000
     37       7.1039      2.00000
     38       7.1710      2.00000
     39       7.1712      2.00000
     40       7.2111      2.00000
     41       7.3376      2.00000
     42       7.4353      2.00000
     43       7.6286      2.00039
     44       7.6385      2.00051
     45       7.6428      2.00057
     46       8.0700      1.88852
     47       8.2689      0.46425
     48       8.2861      0.35066
     49       8.3155      0.18807
     50       8.3190      0.17127
     51       8.4796     -0.06422
     52       9.1317      0.00000
     53       9.1327      0.00000
     54       9.1955      0.00000
     55       9.2582      0.00000
     56       9.2722      0.00000
     57       9.3416      0.00000
     58       9.3591      0.00000
     59       9.3679      0.00000
     60       9.4062      0.00000
     61       9.4369      0.00000
     62       9.4793      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
 
 pseudopotential strength for first ion, spin component:           1
  8.445  -0.006   0.000   0.000   0.000   0.000   0.000   0.000
 -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.988   0.000   0.000  -0.027   0.000   0.000
  0.000   0.000   0.000   1.988   0.000   0.000  -0.027   0.000
  0.000   0.000   0.000   0.000   1.988   0.000   0.000  -0.027
  0.000   0.000  -0.027   0.000   0.000  -0.012   0.000   0.000
  0.000   0.000   0.000  -0.027   0.000   0.000  -0.012   0.000
  0.000   0.000   0.000   0.000  -0.027   0.000   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  1.141  -0.583  -0.008   0.000  -0.008   0.002   0.000   0.002
 -0.583   0.512  -0.004   0.000  -0.004   0.000   0.000   0.000
 -0.008  -0.004   0.859   0.000  -0.017  -0.168   0.000   0.002
  0.000   0.000   0.000   0.805   0.000   0.000  -0.162   0.000
 -0.008  -0.004  -0.017   0.000   0.859   0.002   0.000  -0.168
  0.002   0.000  -0.168   0.000   0.002   0.041   0.000   0.000
  0.000   0.000   0.000  -0.162   0.000   0.000   0.040   0.000
  0.002   0.000   0.002   0.000  -0.168   0.000   0.000   0.041


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.378482 eV

  energy  without entropy=      -99.301875  energy(sigma->0) =      -99.352947
 
    CHARGE:  cpu time    0.41: real time    0.41
    FORLOC:  cpu time    0.27: real time    0.27
    FORNL :  cpu time    1.62: real time    1.62
    STRESS:  cpu time    2.04: real time    2.04
    FORCOR:  cpu time    1.27: real time    1.27
    FORHAR:  cpu time    0.51: real time    0.51
    MIXING:  cpu time    0.03: real time    0.03

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -6.32931    -6.32931    -6.32931
  Ewald    -751.66702  -751.66702  -745.95839    -8.51965     0.00000     0.00000
  Hartree    11.17563    11.17563     6.64039    -1.11488     0.00000     0.00000
  E(xc)    -266.41745  -266.41745  -266.60431     0.07936     0.00000     0.00000
  Local      -6.36867    -6.36867    -6.03455     9.84563     0.00000     0.00000
  n-local   562.55548   562.55546   564.36515    -1.11834    -0.00002    -0.00003
  augment   -26.57238   -26.57238   -26.48077     0.05269     0.00001     0.00001
  Kinetic   486.87230   486.87233   485.84732     0.50968     0.00003    -0.00006
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.24857     3.24857     5.44553    -0.26550     0.00000     0.00000
  in kB      10.20588    10.20588    17.10797    -0.83412     0.00000     0.00000
  external pressure =       12.51 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.00
  volume of cell :      509.98
      direct lattice vectors                 reciprocal lattice vectors
     7.989461639  0.000000000  0.000000000     0.125164879  0.000000000  0.000000000
     0.000000000  7.989461639  0.000000000     0.000000000  0.125164879  0.000000000
     0.000000000  0.000000000  7.989461639     0.000000000  0.000000000  0.125164879

  length of vectors
     7.989461639  7.989461639  7.989461639     0.125164879  0.125164879  0.125164879


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.168E+01 -.168E+01 0.136E-06   0.149E+01 0.149E+01 0.150E-14   0.202E+00 0.202E+00 0.000E+00   0.218E-02 0.218E-02 -.381E-13
   -.120E+02 0.881E+01 -.443E-07   0.111E+02 -.801E+01 -.416E-14   0.912E+00 -.100E+01 0.000E+00   0.238E-02 -.160E-03 0.461E-13
   -.222E+01 0.181E+01 0.109E-06   0.227E+01 -.174E+01 -.189E-14   -.318E+00 -.110E+00 0.000E+00   0.135E-02 -.262E-02 -.467E-13
   0.881E+01 -.120E+02 -.443E-07   -.801E+01 0.111E+02 -.244E-14   -.100E+01 0.912E+00 0.000E+00   -.160E-03 0.238E-02 0.534E-13
   0.181E+01 -.222E+01 0.109E-06   -.174E+01 0.227E+01 0.144E-14   -.110E+00 -.318E+00 0.000E+00   -.262E-02 0.135E-02 -.529E-13
   0.120E+02 0.120E+02 -.870E-09   -.115E+02 -.115E+02 -.194E-14   -.610E+00 -.610E+00 0.000E+00   -.225E-02 -.225E-02 0.712E-13
   0.255E+01 0.255E+01 0.861E-07   -.230E+01 -.230E+01 -.278E-14   -.103E+00 -.103E+00 0.000E+00   -.130E-02 -.130E-02 -.707E-13
   -.208E+01 -.208E+01 -.890E-07   0.423E+01 0.423E+01 -.250E-14   -.269E+01 -.269E+01 0.000E+00   0.157E-02 0.157E-02 0.418E-13
   -.634E-01 -.634E-01 0.118E-06   0.715E-01 0.715E-01 0.444E-14   -.499E-01 -.499E-01 0.000E+00   -.237E-03 -.237E-03 -.589E-13
   0.448E+01 -.184E+00 0.656E-08   -.381E+01 0.121E+00 0.150E-14   -.525E+00 0.370E+00 0.000E+00   -.620E-03 -.159E-02 0.626E-13
   0.613E+00 0.205E+00 0.126E-06   -.621E+00 0.808E-01 -.278E-15   0.266E+00 -.150E+00 0.000E+00   0.698E-03 0.421E-03 -.612E-13
   -.184E+00 0.448E+01 0.655E-08   0.121E+00 -.381E+01 0.328E-14   0.370E+00 -.525E+00 0.000E+00   -.159E-02 -.620E-03 0.391E-13
   0.205E+00 0.613E+00 0.126E-06   0.808E-01 -.621E+00 0.216E-14   -.150E+00 0.266E+00 0.000E+00   0.421E-03 0.698E-03 -.397E-13
   -.601E+01 -.601E+01 0.105E-06   0.580E+01 0.580E+01 -.416E-14   0.403E+00 0.403E+00 0.000E+00   0.622E-03 0.622E-03 0.464E-13
   -.951E+00 -.951E+00 0.134E-06   0.703E+00 0.703E+00 0.255E-14   0.109E+00 0.109E+00 0.000E+00   -.772E-03 -.772E-03 -.466E-13
   0.165E+00 -.979E+01 0.100E+02   -.251E+00 0.895E+01 -.976E+01   0.420E+00 0.576E+00 0.158E-01   0.912E-03 0.180E-02 -.107E-02
   0.165E+00 -.979E+01 -.100E+02   -.251E+00 0.895E+01 0.976E+01   0.420E+00 0.576E+00 -.158E-01   0.912E-03 0.180E-02 0.107E-02
   0.224E+00 0.116E+02 0.130E+02   -.127E+00 -.108E+02 -.123E+02   -.715E-02 -.828E+00 -.781E+00   0.870E-04 -.221E-02 -.298E-02
   0.224E+00 0.116E+02 -.130E+02   -.127E+00 -.108E+02 0.123E+02   -.715E-02 -.828E+00 0.781E+00   0.870E-04 -.221E-02 0.298E-02
   -.410E+01 -.130E+01 0.811E+01   0.365E+01 0.101E+01 -.756E+01   0.576E+00 0.244E+00 -.631E+00   -.379E-03 0.124E-02 -.328E-02
   -.410E+01 -.130E+01 -.811E+01   0.365E+01 0.101E+01 0.756E+01   0.576E+00 0.244E+00 0.631E+00   -.379E-03 0.124E-02 0.328E-02
   -.152E+00 0.132E+01 0.345E+01   0.270E+00 -.160E+01 -.331E+01   0.332E-01 0.581E-01 0.215E-01   -.106E-03 -.146E-02 -.193E-02
   -.152E+00 0.132E+01 -.345E+01   0.270E+00 -.160E+01 0.331E+01   0.332E-01 0.581E-01 -.215E-01   -.106E-03 -.146E-02 0.193E-02
   -.979E+01 0.165E+00 0.100E+02   0.895E+01 -.251E+00 -.976E+01   0.576E+00 0.420E+00 0.158E-01   0.180E-02 0.912E-03 -.107E-02
   -.979E+01 0.165E+00 -.100E+02   0.895E+01 -.251E+00 0.976E+01   0.576E+00 0.420E+00 -.158E-01   0.180E-02 0.912E-03 0.107E-02
   -.130E+01 -.410E+01 0.811E+01   0.101E+01 0.365E+01 -.756E+01   0.244E+00 0.576E+00 -.631E+00   0.124E-02 -.379E-03 -.328E-02
   -.130E+01 -.410E+01 -.811E+01   0.101E+01 0.365E+01 0.756E+01   0.244E+00 0.576E+00 0.631E+00   0.124E-02 -.379E-03 0.328E-02
   0.116E+02 0.224E+00 0.130E+02   -.108E+02 -.127E+00 -.123E+02   -.828E+00 -.715E-02 -.781E+00   -.221E-02 0.870E-04 -.298E-02
   0.116E+02 0.224E+00 -.130E+02   -.108E+02 -.127E+00 0.123E+02   -.828E+00 -.715E-02 0.781E+00   -.221E-02 0.870E-04 0.298E-02
   0.132E+01 -.152E+00 0.345E+01   -.160E+01 0.270E+00 -.331E+01   0.581E-01 0.332E-01 0.215E-01   -.146E-02 -.106E-03 -.193E-02
   0.132E+01 -.152E+00 -.345E+01   -.160E+01 0.270E+00 0.331E+01   0.581E-01 0.332E-01 -.215E-01   -.146E-02 -.106E-03 0.193E-02
 -----------------------------------------------------------------------------------------------
   0.116E+01 0.116E+01 0.210E-05   -.666E-14 0.405E-14 0.933E-14   -.115E+01 -.115E+01 0.111E-15   -.563E-03 -.563E-03 -.756E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04324      0.04324      3.99473         0.011945      0.011945      0.000000
      0.00519      4.08619      0.00000        -0.057949     -0.196681      0.000000
      0.04324      4.04814      3.99473        -0.263276     -0.042294      0.000000
      4.08619      0.00519      0.00000        -0.196681     -0.057949      0.000000
      4.04814      0.04324      3.99473        -0.042294     -0.263276      0.000000
      4.08619      4.08619      0.00000        -0.141085     -0.141085      0.000000
      4.04814      4.04814      3.99473         0.142758      0.142758      0.000000
      0.51891      0.51891      0.00000        -0.542226     -0.542226      0.000000
      2.04738      2.04738      3.99473        -0.042136     -0.042136      0.000000
      2.06007      6.02604      0.00000         0.145677      0.304929      0.000000
      2.04738      6.03872      3.99473         0.258008      0.136284      0.000000
      6.02604      2.06007      0.00000         0.304929      0.145677      0.000000
      6.03872      2.04738      3.99473         0.136284      0.258008      0.000000
      6.02604      6.02604      0.00000         0.191878      0.191878      0.000000
      6.03872      6.03872      3.99473        -0.140351     -0.140351      0.000000
      2.06007      0.00519      2.05488         0.335155     -0.266711      0.264155
      2.06007      0.00519      5.93459         0.335155     -0.266711     -0.264155
      2.04738      4.08619      2.04219         0.089176     -0.043019     -0.106352
      2.04738      4.08619      5.94727         0.089176     -0.043019      0.106352
      6.02604      0.04324      2.01683         0.122804     -0.051647     -0.080611
      6.02604      0.04324      5.97264         0.122804     -0.051647      0.080611
      6.03872      4.04814      2.00414         0.150766     -0.219265      0.161712
      6.03872      4.04814      5.98532         0.150766     -0.219265     -0.161712
      0.00519      2.06007      2.05488        -0.266711      0.335155      0.264155
      0.00519      2.06007      5.93459        -0.266711      0.335155     -0.264155
      0.04324      6.02604      2.01683        -0.051647      0.122804     -0.080611
      0.04324      6.02604      5.97264        -0.051647      0.122804      0.080611
      4.08619      2.04738      2.04219        -0.043019      0.089176     -0.106352
      4.08619      2.04738      5.94727        -0.043019      0.089176      0.106352
      4.04814      6.03872      2.00414        -0.219265      0.150766      0.161712
      4.04814      6.03872      5.98532        -0.219265      0.150766     -0.161712
 -----------------------------------------------------------------------------------
    total drift:                                0.000118      0.000118      0.000002


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


    POTLOK:  cpu time    1.12: real time    1.12


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


 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEB: only prev energy greater

 NEB: Tangent
 ----------------------------------------------
      0.01946      0.01946      0.00000
      0.00234      0.04115      0.00000
      0.01946      0.02403      0.00000
      0.04115      0.00234      0.00000
      0.02403      0.01946      0.00000
      0.04115      0.04115      0.00000
      0.02403      0.02403      0.00000
     -0.69109     -0.69109      0.00000
      0.01945      0.01945      0.00000
      0.00234      0.04115      0.00000
      0.01945      0.02403      0.00000
      0.04115      0.00234      0.00000
      0.02403      0.01945      0.00000
      0.04115      0.04115      0.00000
      0.02403      0.02403      0.00000
      0.00234      0.00234      0.00000
      0.00234      0.00234      0.00000
      0.01945      0.04115      0.01712
      0.01945      0.04115     -0.01712
      0.04115      0.01946     -0.01712
      0.04115      0.01946      0.01712
      0.02403      0.02403      0.00000
      0.02403      0.02403      0.00000
      0.00234      0.00234      0.00000
      0.00234      0.00234      0.00000
      0.01946      0.04115     -0.01712
      0.01946      0.04115      0.01712
      0.04115      0.01945      0.01712
      0.04115      0.01945     -0.01712
      0.02403      0.02403      0.00000
      0.02403      0.02403      0.00000

 NEB: forces: par spring, perp REAL, dneb     0.000000    1.546852    0.000000
 NEB: distance to prev, next image, angle between     0.740845    0.740845  179.999999
 NEB: projections on to tangent (spring, REAL)     0.000000    0.774547

  FORCES: max atom, RMS     0.502992    0.277823
  FORCE total and by dimension    1.546852    0.333346
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.530E+00   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time    0.33: real time    0.33
    FEWALD:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.22: real time    0.22
     LOOP+:  cpu time   75.08: real time   75.11
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.06: real time    1.06
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.94: real time    3.94
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.41
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.51: real time    5.51

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.9883530E-01  (-0.1058994E+00)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9947080 magnetization 

 Broyden mixing:
  rms(total) = 0.34824E-01    rms(broyden)= 0.34823E-01
  rms(prec ) = 0.91071E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.94159091
  -1/2 Hartree   DENC   =       -29.39044231
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.48255907
  PAW double counting   =      1103.89292339     -113.67989546
  entropy T*S    EENTRO =        -0.05038520
  eigenvalues    EBANDS =       343.82271676
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.47730656 eV

  energy without entropy =      -99.42692135  energy(sigma->0) =      -99.46051149


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.78: real time    3.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.42
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.34: real time    5.34

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.7587921E-02  (-0.8061294E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9952182 magnetization 

 Broyden mixing:
  rms(total) = 0.11120E-01    rms(broyden)= 0.11120E-01
  rms(prec ) = 0.24261E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1346
  1.1346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.94159091
  -1/2 Hartree   DENC   =       -29.47403547
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.48065778
  PAW double counting   =      1103.89111406     -113.67796678
  entropy T*S    EENTRO =        -0.05637872
  eigenvalues    EBANDS =       343.91787074
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.46971863 eV

  energy without entropy =      -99.41333991  energy(sigma->0) =      -99.45092573


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.09: real time    4.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.42
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.65: real time    5.66

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.5079585E-03  (-0.5279989E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9951673 magnetization 

 Broyden mixing:
  rms(total) = 0.51581E-02    rms(broyden)= 0.51581E-02
  rms(prec ) = 0.93538E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2187
  0.8824  1.5550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.94159091
  -1/2 Hartree   DENC   =       -29.46615058
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.48153623
  PAW double counting   =      1103.87668248     -113.66322569
  entropy T*S    EENTRO =        -0.05851672
  eigenvalues    EBANDS =       343.91320073
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.46921068 eV

  energy without entropy =      -99.41069396  energy(sigma->0) =      -99.44970510


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.94: real time    3.94
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.06: real time    5.06

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.6372826E-04  (-0.5881288E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9951673 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.94159091
  -1/2 Hartree   DENC   =       -29.46076166
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.48207109
  PAW double counting   =      1103.87197431     -113.65857208
  entropy T*S    EENTRO =        -0.05824349
  eigenvalues    EBANDS =       343.90819174
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.46914695 eV

  energy without entropy =      -99.41090346  energy(sigma->0) =      -99.44973245


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6177       2 -72.8139       3 -72.5155       4 -72.8139       5 -72.5155
       6 -72.5959       7 -72.6042       8 -72.8958       9 -72.7007      10 -72.8246
      11 -72.2371      12 -72.8246      13 -72.2371      14 -72.2941      15 -72.5837
      16 -72.6683      17 -72.6683      18 -72.7816      19 -72.7816      20 -72.7265
      21 -72.7265      22 -72.6309      23 -72.6309      24 -72.6683      25 -72.6683
      26 -72.7265      27 -72.7265      28 -72.7816      29 -72.7816      30 -72.6309
      31 -72.6309
 
 
 
 E-fermi :   8.2030     XC(G=0): -10.1710     alpha+bet :-14.9207
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2418      2.00000
      2      -1.1128      2.00000
      3      -1.0525      2.00000
      4      -1.0033      2.00000
      5      -0.9950      2.00000
      6      -0.8626      2.00000
      7      -0.5891      2.00000
      8       1.1129      2.00000
      9       1.1198      2.00000
     10       1.1914      2.00000
     11       1.1930      2.00000
     12       1.2262      2.00000
     13       1.2632      2.00000
     14       1.2677      2.00000
     15       1.3537      2.00000
     16       1.4713      2.00000
     17       1.4803      2.00000
     18       1.5278      2.00000
     19       2.2616      2.00000
     20       3.2903      2.00000
     21       3.4494      2.00000
     22       3.5134      2.00000
     23       3.5244      2.00000
     24       3.6210      2.00000
     25       3.6512      2.00000
     26       3.8044      2.00000
     27       4.4032      2.00000
     28       5.1735      2.00000
     29       5.1834      2.00000
     30       5.2158      2.00000
     31       6.4601      2.00000
     32       6.5440      2.00000
     33       6.7621      2.00000
     34       7.0277      2.00000
     35       7.0837      2.00000
     36       7.0845      2.00000
     37       7.1227      2.00000
     38       7.1264      2.00000
     39       7.2064      2.00000
     40       7.2389      2.00000
     41       7.3385      2.00000
     42       7.4247      2.00000
     43       7.6334      2.00043
     44       7.6351      2.00045
     45       7.6357      2.00045
     46       8.0445      1.97632
     47       8.2759      0.42637
     48       8.2891      0.34114
     49       8.3226      0.16210
     50       8.3269      0.14301
     51       8.5141     -0.05027
     52       9.1227      0.00000
     53       9.1772      0.00000
     54       9.1996      0.00000
     55       9.2706      0.00000
     56       9.3042      0.00000
     57       9.3548      0.00000
     58       9.3563      0.00000
     59       9.3675      0.00000
     60       9.4086      0.00000
     61       9.4109      0.00000
     62       9.4456      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
 
 pseudopotential strength for first ion, spin component:           1
  8.445  -0.006   0.000   0.000   0.000   0.000   0.000   0.000
 -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.988   0.000   0.000  -0.027   0.000   0.000
  0.000   0.000   0.000   1.988   0.000   0.000  -0.027   0.000
  0.000   0.000   0.000   0.000   1.988   0.000   0.000  -0.027
  0.000   0.000  -0.027   0.000   0.000  -0.012   0.000   0.000
  0.000   0.000   0.000  -0.027   0.000   0.000  -0.012   0.000
  0.000   0.000   0.000   0.000  -0.027   0.000   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  1.143  -0.572  -0.008   0.000  -0.008   0.002   0.000   0.002
 -0.572   0.498  -0.005   0.000  -0.005   0.000   0.000   0.000
 -0.008  -0.005   0.861   0.000  -0.015  -0.168   0.000   0.002
  0.000   0.000   0.000   0.800   0.000   0.000  -0.161   0.000
 -0.008  -0.005  -0.015   0.000   0.861   0.002   0.000  -0.168
  0.002   0.000  -0.168   0.000   0.002   0.041   0.000   0.000
  0.000   0.000   0.000  -0.161   0.000   0.000   0.040   0.000
  0.002   0.000   0.002   0.000  -0.168   0.000   0.000   0.041


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.469147 eV

  energy  without entropy=      -99.410903  energy(sigma->0) =      -99.449732
 
    CHARGE:  cpu time    0.41: real time    0.41
    FORLOC:  cpu time    0.27: real time    0.27
    FORNL :  cpu time    1.62: real time    1.62
    STRESS:  cpu time    2.03: real time    2.03
    FORCOR:  cpu time    1.27: real time    1.27
    FORHAR:  cpu time    0.51: real time    0.51
    MIXING:  cpu time    0.03: real time    0.03

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -6.32931    -6.32931    -6.32931
  Ewald    -751.29742  -751.29742  -746.35584    -8.08939     0.00000     0.00000
  Hartree    11.38158    11.38158     6.67529    -0.90569     0.00000     0.00000
  E(xc)    -266.42533  -266.42533  -266.55542     0.08120     0.00000     0.00000
  Local      -7.14320    -7.14320    -5.21689     9.15301     0.00000     0.00000
  n-local   562.78930   562.78929   563.80946    -1.14969     0.00000     0.00000
  augment   -26.60105   -26.60105   -26.45857     0.04741     0.00000     0.00000
  Kinetic   486.47882   486.47882   486.37705     0.87180     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.85337     2.85337     5.94577     0.00864     0.00000     0.00000
  in kB       8.96430     8.96430    18.67955     0.02714     0.00000     0.00000
  external pressure =       12.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.00
  volume of cell :      509.98
      direct lattice vectors                 reciprocal lattice vectors
     7.989461639  0.000000000  0.000000000     0.125164879  0.000000000  0.000000000
     0.000000000  7.989461639  0.000000000     0.000000000  0.125164879  0.000000000
     0.000000000  0.000000000  7.989461639     0.000000000  0.000000000  0.125164879

  length of vectors
     7.989461639  7.989461639  7.989461639     0.125164879  0.125164879  0.125164879


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.142E+01 -.142E+01 0.120E-06   0.133E+01 0.133E+01 0.266E-14   0.146E+00 0.146E+00 0.000E+00   -.321E-02 -.321E-02 0.111E-12
   -.124E+02 0.800E+01 -.195E-08   0.114E+02 -.745E+01 0.200E-14   0.108E+01 -.702E+00 0.000E+00   -.924E-03 0.315E-02 -.114E-12
   -.356E+01 0.823E+00 0.745E-07   0.340E+01 -.864E+00 0.139E-14   0.305E-01 0.116E+00 0.000E+00   -.611E-02 0.431E-02 0.101E-12
   0.800E+01 -.124E+02 -.195E-08   -.745E+01 0.114E+02 -.833E-15   -.702E+00 0.108E+01 0.000E+00   0.315E-02 -.924E-03 -.247E-12
   0.823E+00 -.356E+01 0.745E-07   -.864E+00 0.340E+01 -.777E-15   0.116E+00 0.305E-01 0.000E+00   0.431E-02 -.611E-02 0.225E-12
   0.114E+02 0.114E+02 -.735E-09   -.110E+02 -.110E+02 0.105E-14   -.428E+00 -.428E+00 0.000E+00   0.520E-02 0.520E-02 -.235E-12
   0.329E+01 0.329E+01 0.302E-07   -.282E+01 -.282E+01 -.255E-14   -.297E+00 -.297E+00 0.000E+00   0.841E-02 0.841E-02 0.197E-12
   -.234E+01 -.234E+01 -.891E-07   0.450E+01 0.450E+01 0.455E-14   -.260E+01 -.260E+01 0.000E+00   -.359E-03 -.359E-03 -.129E-12
   -.417E+00 -.417E+00 0.131E-06   0.310E+00 0.310E+00 0.761E-14   0.251E-01 0.251E-01 0.000E+00   -.678E-02 -.678E-02 0.186E-12
   0.509E+01 0.380E+00 0.579E-07   -.428E+01 -.218E+00 -.455E-14   -.721E+00 0.732E-01 0.000E+00   -.505E-02 0.285E-02 -.249E-12
   0.190E+01 0.122E+01 0.110E-06   -.173E+01 -.806E+00 -.228E-14   -.588E-01 -.410E+00 0.000E+00   -.318E-02 0.505E-02 0.218E-12
   0.380E+00 0.509E+01 0.579E-07   -.218E+00 -.428E+01 -.527E-14   0.732E-01 -.721E+00 0.000E+00   0.285E-02 -.505E-02 -.647E-13
   0.122E+01 0.190E+01 0.110E-06   -.806E+00 -.173E+01 0.666E-15   -.410E+00 -.588E-01 0.000E+00   0.505E-02 -.318E-02 0.416E-13
   -.547E+01 -.547E+01 0.193E-06   0.537E+01 0.537E+01 0.339E-14   0.201E+00 0.201E+00 0.000E+00   0.994E-03 0.994E-03 -.132E-12
   -.164E+01 -.164E+01 0.149E-06   0.118E+01 0.118E+01 0.233E-14   0.283E+00 0.283E+00 0.000E+00   0.213E-02 0.213E-02 0.162E-12
   0.139E+01 -.107E+02 0.106E+02   -.122E+01 0.965E+01 -.102E+02   0.185E-01 0.885E+00 -.213E+00   -.485E-02 -.192E-02 0.464E-02
   0.139E+01 -.107E+02 -.106E+02   -.122E+01 0.965E+01 0.102E+02   0.185E-01 0.885E+00 0.213E+00   -.485E-02 -.192E-02 -.464E-02
   0.549E+00 0.115E+02 0.128E+02   -.389E+00 -.108E+02 -.122E+02   -.128E+00 -.753E+00 -.703E+00   -.753E-02 0.613E-02 0.424E-02
   0.549E+00 0.115E+02 -.128E+02   -.389E+00 -.108E+02 0.122E+02   -.128E+00 -.753E+00 0.703E+00   -.753E-02 0.613E-02 -.424E-02
   -.398E+01 -.148E+01 0.803E+01   0.358E+01 0.115E+01 -.754E+01   0.476E+00 0.325E+00 -.555E+00   0.115E-02 -.204E-02 0.815E-02
   -.398E+01 -.148E+01 -.803E+01   0.358E+01 0.115E+01 0.754E+01   0.476E+00 0.325E+00 0.555E+00   0.115E-02 -.204E-02 -.815E-02
   0.501E+00 0.365E+00 0.445E+01   -.270E+00 -.833E+00 -.411E+01   -.187E+00 0.378E+00 -.203E+00   0.416E-02 0.524E-02 0.826E-02
   0.501E+00 0.365E+00 -.445E+01   -.270E+00 -.833E+00 0.411E+01   -.187E+00 0.378E+00 0.203E+00   0.416E-02 0.524E-02 -.826E-02
   -.107E+02 0.139E+01 0.106E+02   0.965E+01 -.122E+01 -.102E+02   0.885E+00 0.185E-01 -.213E+00   -.192E-02 -.485E-02 0.464E-02
   -.107E+02 0.139E+01 -.106E+02   0.965E+01 -.122E+01 0.102E+02   0.885E+00 0.185E-01 0.213E+00   -.192E-02 -.485E-02 -.464E-02
   -.148E+01 -.398E+01 0.803E+01   0.115E+01 0.358E+01 -.754E+01   0.325E+00 0.476E+00 -.555E+00   -.204E-02 0.115E-02 0.815E-02
   -.148E+01 -.398E+01 -.803E+01   0.115E+01 0.358E+01 0.754E+01   0.325E+00 0.476E+00 0.555E+00   -.204E-02 0.115E-02 -.815E-02
   0.115E+02 0.549E+00 0.128E+02   -.108E+02 -.389E+00 -.122E+02   -.753E+00 -.128E+00 -.703E+00   0.613E-02 -.753E-02 0.424E-02
   0.115E+02 0.549E+00 -.128E+02   -.108E+02 -.389E+00 0.122E+02   -.753E+00 -.128E+00 0.703E+00   0.613E-02 -.753E-02 -.424E-02
   0.365E+00 0.501E+00 0.445E+01   -.833E+00 -.270E+00 -.411E+01   0.378E+00 -.187E+00 -.203E+00   0.524E-02 0.416E-02 0.826E-02
   0.365E+00 0.501E+00 -.445E+01   -.833E+00 -.270E+00 0.411E+01   0.378E+00 -.187E+00 0.203E+00   0.524E-02 0.416E-02 -.826E-02
 -----------------------------------------------------------------------------------------------
   0.122E+01 0.122E+01 0.202E-05   -.195E-13 -.444E-15 0.799E-14   -.123E+01 -.123E+01 0.000E+00   0.714E-02 0.714E-02 0.266E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04309      0.04309      3.99473         0.051407      0.051407      0.000000
      0.00231      4.07516      0.00000         0.006509     -0.145077      0.000000
      0.02981      4.04520      3.99473        -0.134370      0.079805      0.000000
      4.07516      0.00231      0.00000        -0.145077      0.006509      0.000000
      4.04520      0.02981      3.99473         0.079805     -0.134370      0.000000
      4.07784      4.07784      0.00000        -0.047559     -0.047559      0.000000
      4.05413      4.05413      3.99473         0.181891      0.181891      0.000000
      0.51857      0.51857      0.00000        -0.436847     -0.436847      0.000000
      2.04462      2.04462      3.99473        -0.088814     -0.088814      0.000000
      2.06701      6.03921      0.00000         0.090580      0.238048      0.000000
      2.05910      6.04440      3.99473         0.110574      0.012650      0.000000
      6.03921      2.06701      0.00000         0.238048      0.090580      0.000000
      6.04440      2.05910      3.99473         0.012650      0.110574      0.000000
      6.03376      6.03376      0.00000         0.101205      0.101205      0.000000
      6.03106      6.03106      3.99473        -0.175413     -0.175413      0.000000
      2.07615     -0.00776      2.06762         0.179026     -0.137252      0.166768
      2.07615     -0.00776      5.92184         0.179026     -0.137252     -0.166768
      2.05096      4.08257      2.03642         0.024034     -0.013112     -0.077164
      2.05096      4.08257      5.95304         0.024034     -0.013112      0.077164
      6.03043      0.04002      2.01358         0.069231     -0.007607     -0.058225
      6.03043      0.04002      5.97588         0.069231     -0.007607      0.058225
      6.04510      4.03666      2.01194         0.048353     -0.084968      0.140533
      6.04510      4.03666      5.97752         0.048353     -0.084968     -0.140533
     -0.00776      2.07615      2.06762        -0.137252      0.179026      0.166768
     -0.00776      2.07615      5.92184        -0.137252      0.179026     -0.166768
      0.04002      6.03043      2.01358        -0.007607      0.069231     -0.058225
      0.04002      6.03043      5.97588        -0.007607      0.069231      0.058225
      4.08257      2.05096      2.03642        -0.013112      0.024034     -0.077164
      4.08257      2.05096      5.95304        -0.013112      0.024034      0.077164
      4.03666      6.04510      2.01194        -0.084968      0.048353      0.140533
      4.03666      6.04510      5.97752        -0.084968      0.048353     -0.140533
 -----------------------------------------------------------------------------------
    total drift:                                0.000051      0.000051      0.000002
 d Force = 0.9051129E-01[ 0.656E-01, 0.115E+00]  d Energy = 0.9066465E-01-0.153E-03
 d Force =-0.3417081E+00[-0.510E+00,-0.173E+00]  d Ewald  =-0.3416918E+00-0.163E-04


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


    POTLOK:  cpu time    1.12: real time    1.12


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


 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEB: only prev energy greater

 NEB: Tangent
 ----------------------------------------------
      0.02374      0.02374      0.00000
      0.00050      0.05625      0.00000
      0.02750      0.02106      0.00000
      0.05625      0.00050      0.00000
      0.02106      0.02750      0.00000
      0.04867      0.04867      0.00000
      0.01588      0.01588      0.00000
     -0.68974     -0.68974      0.00000
      0.01115      0.01115      0.00000
      0.00962      0.02873      0.00000
      0.00901      0.03056      0.00000
      0.02873      0.00962      0.00000
      0.03056      0.00901      0.00000
      0.03258      0.03258      0.00000
      0.02979      0.02979      0.00000
     -0.01057      0.01944     -0.00672
     -0.01057      0.01944      0.00672
      0.02220      0.03993      0.01696
      0.02220      0.03993     -0.01696
      0.04319      0.01709     -0.01380
      0.04319      0.01709      0.01380
      0.01535      0.02571     -0.01395
      0.01535      0.02571      0.01395
      0.01944     -0.01057     -0.00672
      0.01944     -0.01057      0.00672
      0.01709      0.04319     -0.01380
      0.01709      0.04319      0.01380
      0.03993      0.02220      0.01696
      0.03993      0.02220     -0.01696
      0.02571      0.01535     -0.01395
      0.02571      0.01535      0.01395

 NEB: forces: par spring, perp REAL, dneb     0.009100    0.983042    0.000000
 NEB: distance to prev, next image, angle between     0.742774    0.744594  176.190469
 NEB: projections on to tangent (spring, REAL)     0.009100    0.571339

  FORCES: max atom, RMS     0.291990    0.176567
  FORCE total and by dimension    0.983084    0.221896
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.188E+00   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.7657
 eigenvalue spectrum of G is  1.7657


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


    WAVPRE:  cpu time    0.33: real time    0.33
    FEWALD:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.22: real time    0.22
     LOOP+:  cpu time   37.11: real time   37.13
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.78: real time    3.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.41
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.34: real time    5.35

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.7544540E-01  (-0.1275654E+00)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9956531 magnetization 

 Broyden mixing:
  rms(total) = 0.44379E-01    rms(broyden)= 0.44377E-01
  rms(prec ) = 0.11588E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.18385168
  -1/2 Hartree   DENC   =       -30.16114163
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47653993
  PAW double counting   =      1103.86807648     -113.65468098
  entropy T*S    EENTRO =        -0.03698100
  eigenvalues    EBANDS =       343.74853644
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.54465607 eV

  energy without entropy =      -99.50767507  energy(sigma->0) =      -99.53232907


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.98: real time    3.98
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.42: real time    0.42
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.54: real time    5.54

 eigenvalue-minimisations  :   154
 total energy-change (2. order) : 0.1221879E-01  (-0.1230101E-01)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9956972 magnetization 

 Broyden mixing:
  rms(total) = 0.14929E-01    rms(broyden)= 0.14929E-01
  rms(prec ) = 0.36403E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0915
  1.0915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.18385168
  -1/2 Hartree   DENC   =       -30.28213351
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47366714
  PAW double counting   =      1103.90700206     -113.69531835
  entropy T*S    EENTRO =        -0.03995006
  eigenvalues    EBANDS =       343.88355516
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.53243728 eV

  energy without entropy =      -99.49248723  energy(sigma->0) =      -99.51912060


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.94: real time    3.94
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.42: real time    0.42
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.50

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.1040060E-02  (-0.8830067E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9956210 magnetization 

 Broyden mixing:
  rms(total) = 0.73652E-02    rms(broyden)= 0.73652E-02
  rms(prec ) = 0.13089E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1943
  0.8202  1.5684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.18385168
  -1/2 Hartree   DENC   =       -30.25448381
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47430336
  PAW double counting   =      1103.90503017     -113.69336197
  entropy T*S    EENTRO =        -0.04159030
  eigenvalues    EBANDS =       343.85923749
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.53139722 eV

  energy without entropy =      -99.48980692  energy(sigma->0) =      -99.51753379


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.98: real time    3.98
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.41
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.54: real time    5.54

 eigenvalue-minimisations  :   154
 total energy-change (2. order) : 0.1078591E-03  (-0.1103825E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9955855 magnetization 

 Broyden mixing:
  rms(total) = 0.32693E-02    rms(broyden)= 0.32693E-02
  rms(prec ) = 0.48600E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2610
  1.8741  1.1006  0.8084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.18385168
  -1/2 Hartree   DENC   =       -30.26019740
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47434193
  PAW double counting   =      1103.91095923     -113.69971118
  entropy T*S    EENTRO =        -0.04177249
  eigenvalues    EBANDS =       343.86569985
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.53128936 eV

  energy without entropy =      -99.48951687  energy(sigma->0) =      -99.51736520


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    2.70: real time    2.70
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.82: real time    3.82

 eigenvalue-minimisations  :    88
 total energy-change (2. order) :-0.3159642E-05  (-0.8627150E-05)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9955855 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.18385168
  -1/2 Hartree   DENC   =       -30.25599743
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47435713
  PAW double counting   =      1103.91422269     -113.70320278
  entropy T*S    EENTRO =        -0.04177655
  eigenvalues    EBANDS =       343.86174412
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.53129252 eV

  energy without entropy =      -99.48951597  energy(sigma->0) =      -99.51736701


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6107       2 -72.8191       3 -72.5003       4 -72.8191       5 -72.5003
       6 -72.6038       7 -72.5946       8 -72.9173       9 -72.6931      10 -72.8277
      11 -72.2295      12 -72.8277      13 -72.2295      14 -72.2987      15 -72.5645
      16 -72.6622      17 -72.6622      18 -72.7909      19 -72.7909      20 -72.7293
      21 -72.7293      22 -72.6234      23 -72.6234      24 -72.6622      25 -72.6622
      26 -72.7293      27 -72.7293      28 -72.7909      29 -72.7909      30 -72.6234
      31 -72.6234
 
 
 
 E-fermi :   8.2038     XC(G=0): -10.1707     alpha+bet :-14.9207
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2442      2.00000
      2      -1.1646      2.00000
      3      -1.0274      2.00000
      4      -0.9964      2.00000
      5      -0.9838      2.00000
      6      -0.8557      2.00000
      7      -0.5829      2.00000
      8       1.0607      2.00000
      9       1.0933      2.00000
     10       1.2014      2.00000
     11       1.2099      2.00000
     12       1.2552      2.00000
     13       1.2793      2.00000
     14       1.2913      2.00000
     15       1.3230      2.00000
     16       1.4653      2.00000
     17       1.4848      2.00000
     18       1.5488      2.00000
     19       2.2586      2.00000
     20       3.3002      2.00000
     21       3.4715      2.00000
     22       3.5128      2.00000
     23       3.5276      2.00000
     24       3.6201      2.00000
     25       3.6537      2.00000
     26       3.7859      2.00000
     27       4.4110      2.00000
     28       5.1675      2.00000
     29       5.1832      2.00000
     30       5.2042      2.00000
     31       6.4554      2.00000
     32       6.5419      2.00000
     33       6.7623      2.00000
     34       6.9804      2.00000
     35       7.0706      2.00000
     36       7.1051      2.00000
     37       7.1277      2.00000
     38       7.1297      2.00000
     39       7.2295      2.00000
     40       7.2663      2.00000
     41       7.3325      2.00000
     42       7.4303      2.00000
     43       7.6211      2.00030
     44       7.6319      2.00040
     45       7.6468      2.00059
     46       8.0085      2.04496
     47       8.2828      0.38558
     48       8.2845      0.37473
     49       8.3338      0.11749
     50       8.3360      0.10886
     51       8.5536     -0.03292
     52       9.0827      0.00000
     53       9.1910      0.00000
     54       9.2356      0.00000
     55       9.2677      0.00000
     56       9.3277      0.00000
     57       9.3447      0.00000
     58       9.3633      0.00000
     59       9.3650      0.00000
     60       9.3821      0.00000
     61       9.4231      0.00000
     62       9.4418      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
 
 pseudopotential strength for first ion, spin component:           1
  8.444  -0.006   0.000   0.000   0.000   0.000   0.000   0.000
 -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.988   0.000   0.000  -0.027   0.000   0.000
  0.000   0.000   0.000   1.988   0.000   0.000  -0.027   0.000
  0.000   0.000   0.000   0.000   1.988   0.000   0.000  -0.027
  0.000   0.000  -0.027   0.000   0.000  -0.012   0.000   0.000
  0.000   0.000   0.000  -0.027   0.000   0.000  -0.012   0.000
  0.000   0.000   0.000   0.000  -0.027   0.000   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  1.143  -0.576  -0.006   0.000  -0.006   0.000   0.000   0.000
 -0.576   0.503  -0.007   0.000  -0.007   0.002   0.000   0.002
 -0.006  -0.007   0.861   0.000  -0.012  -0.168   0.000   0.002
  0.000   0.000   0.000   0.797   0.000   0.000  -0.160   0.000
 -0.006  -0.007  -0.012   0.000   0.861   0.002   0.000  -0.168
  0.000   0.002  -0.168   0.000   0.002   0.041   0.000   0.000
  0.000   0.000   0.000  -0.160   0.000   0.000   0.040   0.000
  0.000   0.002   0.002   0.000  -0.168   0.000   0.000   0.041


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.531293 eV

  energy  without entropy=      -99.489516  energy(sigma->0) =      -99.517367
 
    CHARGE:  cpu time    0.41: real time    0.41
    FORLOC:  cpu time    0.27: real time    0.27
    FORNL :  cpu time    1.62: real time    1.62
    STRESS:  cpu time    2.04: real time    2.04
    FORCOR:  cpu time    1.27: real time    1.27
    FORHAR:  cpu time    0.51: real time    0.51
    MIXING:  cpu time    0.03: real time    0.03

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -6.32931    -6.32931    -6.32931
  Ewald    -750.83016  -750.83016  -746.53255    -7.61240     0.00000     0.00000
  Hartree    11.70423    11.70423     6.84721    -0.76029     0.00000     0.00000
  E(xc)    -266.46592  -266.46592  -266.53207     0.08061     0.00000     0.00000
  Local      -8.25241    -8.25241    -4.70145     8.44835     0.00000     0.00000
  n-local   563.24297   563.24297   563.34395    -1.15462     0.00000     0.00000
  augment   -26.63531   -26.63531   -26.42231     0.04057     0.00000     0.00000
  Kinetic   486.24795   486.24796   486.77312     1.26492     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.68203     2.68203     6.44659     0.30713     0.00000     0.00000
  in kB       8.42602     8.42602    20.25295     0.96491     0.00000     0.00000
  external pressure =       12.37 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.00
  volume of cell :      509.98
      direct lattice vectors                 reciprocal lattice vectors
     7.989461639  0.000000000  0.000000000     0.125164879  0.000000000  0.000000000
     0.000000000  7.989461639  0.000000000     0.000000000  0.125164879  0.000000000
     0.000000000  0.000000000  7.989461639     0.000000000  0.000000000  0.125164879

  length of vectors
     7.989461639  7.989461639  7.989461639     0.125164879  0.125164879  0.125164879


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.930E+00 -.930E+00 0.167E-06   0.967E+00 0.967E+00 -.183E-14   0.200E-02 0.200E-02 0.000E+00   0.102E-02 0.102E-02 0.159E-12
   -.127E+02 0.709E+01 0.446E-07   0.116E+02 -.685E+01 -.533E-14   0.119E+01 -.341E+00 0.000E+00   0.100E-02 0.734E-03 -.142E-12
   -.496E+01 0.282E+00 0.796E-07   0.458E+01 -.295E+00 -.344E-14   0.340E+00 0.175E+00 0.000E+00   -.871E-03 -.146E-02 0.144E-12
   0.709E+01 -.127E+02 0.446E-07   -.685E+01 0.116E+02 -.322E-14   -.341E+00 0.119E+01 0.000E+00   0.734E-03 0.100E-02 -.118E-12
   0.282E+00 -.496E+01 0.796E-07   -.295E+00 0.458E+01 -.133E-14   0.175E+00 0.340E+00 0.000E+00   -.146E-02 -.871E-03 0.155E-12
   0.109E+02 0.109E+02 0.906E-09   -.106E+02 -.106E+02 -.211E-14   -.277E+00 -.277E+00 0.000E+00   -.849E-03 -.849E-03 -.135E-12
   0.480E+01 0.480E+01 0.791E-08   -.395E+01 -.395E+01 -.278E-15   -.692E+00 -.692E+00 0.000E+00   0.133E-02 0.133E-02 0.146E-12
   -.263E+01 -.263E+01 -.109E-06   0.480E+01 0.480E+01 0.333E-15   -.250E+01 -.250E+01 0.000E+00   0.242E-03 0.242E-03 -.115E-12
   -.117E+01 -.117E+01 0.664E-07   0.861E+00 0.861E+00 -.183E-14   0.227E+00 0.227E+00 0.000E+00   0.139E-03 0.139E-03 0.129E-12
   0.556E+01 0.111E+01 0.575E-07   -.461E+01 -.631E+00 0.183E-14   -.901E+00 -.309E+00 0.000E+00   0.187E-03 -.237E-02 -.698E-13
   0.311E+01 0.199E+01 0.452E-07   -.279E+01 -.151E+01 0.355E-14   -.326E+00 -.554E+00 0.000E+00   0.224E-02 0.557E-04 0.881E-13
   0.111E+01 0.556E+01 0.575E-07   -.631E+00 -.461E+01 0.133E-14   -.309E+00 -.901E+00 0.000E+00   -.237E-02 0.187E-03 -.163E-12
   0.199E+01 0.311E+01 0.452E-07   -.151E+01 -.279E+01 -.300E-14   -.554E+00 -.326E+00 0.000E+00   0.557E-04 0.224E-02 0.199E-12
   -.492E+01 -.492E+01 0.245E-06   0.493E+01 0.493E+01 0.250E-14   0.279E-01 0.279E-01 0.000E+00   -.374E-03 -.374E-03 -.222E-12
   -.300E+01 -.300E+01 0.520E-07   0.219E+01 0.219E+01 0.150E-14   0.668E+00 0.668E+00 0.000E+00   -.221E-02 -.221E-02 0.233E-12
   0.247E+01 -.115E+02 0.111E+02   -.209E+01 0.103E+02 -.106E+02   -.347E+00 0.116E+01 -.459E+00   0.107E-02 0.144E-03 0.584E-03
   0.247E+01 -.115E+02 -.111E+02   -.209E+01 0.103E+02 0.106E+02   -.347E+00 0.116E+01 0.459E+00   0.107E-02 0.144E-03 -.584E-03
   0.654E+00 0.116E+02 0.126E+02   -.480E+00 -.109E+02 -.120E+02   -.172E+00 -.694E+00 -.608E+00   0.820E-03 0.298E-03 -.985E-03
   0.654E+00 0.116E+02 -.126E+02   -.480E+00 -.109E+02 0.120E+02   -.172E+00 -.694E+00 0.608E+00   0.820E-03 0.298E-03 0.985E-03
   -.393E+01 -.155E+01 0.802E+01   0.359E+01 0.120E+01 -.756E+01   0.398E+00 0.349E+00 -.480E+00   -.137E-02 0.523E-03 -.789E-03
   -.393E+01 -.155E+01 -.802E+01   0.359E+01 0.120E+01 0.756E+01   0.398E+00 0.349E+00 0.480E+00   -.137E-02 0.523E-03 0.789E-03
   0.934E+00 -.277E+00 0.590E+01   -.628E+00 -.315E+00 -.527E+01   -.336E+00 0.625E+00 -.523E+00   -.128E-02 -.256E-03 0.970E-03
   0.934E+00 -.277E+00 -.590E+01   -.628E+00 -.315E+00 0.527E+01   -.336E+00 0.625E+00 0.523E+00   -.128E-02 -.256E-03 -.970E-03
   -.115E+02 0.247E+01 0.111E+02   0.103E+02 -.209E+01 -.106E+02   0.116E+01 -.347E+00 -.459E+00   0.144E-03 0.107E-02 0.584E-03
   -.115E+02 0.247E+01 -.111E+02   0.103E+02 -.209E+01 0.106E+02   0.116E+01 -.347E+00 0.459E+00   0.144E-03 0.107E-02 -.584E-03
   -.155E+01 -.393E+01 0.802E+01   0.120E+01 0.359E+01 -.756E+01   0.349E+00 0.398E+00 -.480E+00   0.523E-03 -.137E-02 -.789E-03
   -.155E+01 -.393E+01 -.802E+01   0.120E+01 0.359E+01 0.756E+01   0.349E+00 0.398E+00 0.480E+00   0.523E-03 -.137E-02 0.789E-03
   0.116E+02 0.654E+00 0.126E+02   -.109E+02 -.480E+00 -.120E+02   -.694E+00 -.172E+00 -.608E+00   0.298E-03 0.820E-03 -.985E-03
   0.116E+02 0.654E+00 -.126E+02   -.109E+02 -.480E+00 0.120E+02   -.694E+00 -.172E+00 0.608E+00   0.298E-03 0.820E-03 0.985E-03
   -.277E+00 0.934E+00 0.590E+01   -.315E+00 -.628E+00 -.527E+01   0.625E+00 -.336E+00 -.523E+00   -.256E-03 -.128E-02 0.970E-03
   -.277E+00 0.934E+00 -.590E+01   -.315E+00 -.628E+00 0.527E+01   0.625E+00 -.336E+00 0.523E+00   -.256E-03 -.128E-02 -.970E-03
 -----------------------------------------------------------------------------------------------
   0.130E+01 0.130E+01 0.152E-05   -.155E-13 -.822E-14 -.151E-13   -.130E+01 -.130E+01 0.111E-15   -.128E-02 -.128E-02 0.176E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04633      0.04633      3.99473         0.039509      0.039509      0.000000
      0.00284      4.06011      0.00000         0.054233     -0.104574      0.000000
      0.01705      4.05099      3.99473        -0.036652      0.160527      0.000000
      4.06011      0.00284      0.00000        -0.104574      0.054233      0.000000
      4.05099      0.01705      3.99473         0.160527     -0.036652      0.000000
      4.07146      4.07146      0.00000         0.008102      0.008102      0.000000
      4.06886      4.06886      3.99473         0.159516      0.159516      0.000000
      0.51440      0.51440      0.00000        -0.332192     -0.332192      0.000000
      2.03652      2.03652      3.99473        -0.086262     -0.086262      0.000000
      2.07426      6.05812      0.00000         0.046942      0.164151      0.000000
      2.06809      6.04402      3.99473        -0.009113     -0.067966      0.000000
      6.05812      2.07426      0.00000         0.164151      0.046942      0.000000
      6.04402      2.06809      3.99473        -0.067966     -0.009113      0.000000
      6.04082      6.04082      0.00000         0.037778      0.037778      0.000000
      6.01469      6.01469      3.99473        -0.147369     -0.147369      0.000000
      2.09190     -0.02039      2.08215         0.034297     -0.015279      0.066543
      2.09190     -0.02039      5.90732         0.034297     -0.015279     -0.066543
      2.05194      4.07954      2.02904         0.003856     -0.017691     -0.043130
      2.05194      4.07954      5.96042         0.003856     -0.017691      0.043130
      6.03426      0.03855      2.00928         0.054918     -0.004520     -0.023945
      6.03426      0.03855      5.98018         0.054918     -0.004520      0.023945
      6.04848      4.02819      2.02458        -0.031922      0.033026      0.111601
      6.04848      4.02819      5.96488        -0.031922      0.033026     -0.111601
     -0.02039      2.09190      2.08215        -0.015279      0.034297      0.066543
     -0.02039      2.09190      5.90732        -0.015279      0.034297     -0.066543
      0.03855      6.03426      2.00928        -0.004520      0.054918     -0.023945
      0.03855      6.03426      5.98018        -0.004520      0.054918      0.023945
      4.07954      2.05194      2.02904        -0.017691      0.003856     -0.043130
      4.07954      2.05194      5.96042        -0.017691      0.003856      0.043130
      4.02819      6.04848      2.02458         0.033026     -0.031922      0.111601
      4.02819      6.04848      5.96488         0.033026     -0.031922     -0.111601
 -----------------------------------------------------------------------------------
    total drift:                                0.000625      0.000625      0.000002
 d Force = 0.6179593E-01[ 0.408E-01, 0.828E-01]  d Energy = 0.6214558E-01-0.350E-03
 d Force =-0.7576777E+00[-0.942E+00,-0.573E+00]  d Ewald  =-0.7577392E+00 0.615E-04


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


    POTLOK:  cpu time    1.12: real time    1.12


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


 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEB: only prev energy greater

 NEB: Tangent
 ----------------------------------------------
      0.03050      0.03050      0.00000
     -0.00708      0.06985      0.00000
      0.02813      0.01178      0.00000
      0.06985     -0.00708      0.00000
      0.01178      0.02813      0.00000
      0.05844      0.05844      0.00000
      0.01111      0.01111      0.00000
     -0.68567     -0.68567      0.00000
     -0.00254     -0.00254      0.00000
      0.02740      0.01905      0.00000
      0.00286      0.04629      0.00000
      0.01905      0.02740      0.00000
      0.04629      0.00286      0.00000
      0.02258      0.02258      0.00000
      0.03176      0.03176      0.00000
     -0.01776      0.03066     -0.01260
     -0.01776      0.03066      0.01260
      0.02265      0.03977      0.01577
      0.02265      0.03977     -0.01577
      0.04326      0.01545     -0.01046
      0.04326      0.01545      0.01046
      0.01369      0.02006     -0.02829
      0.01369      0.02006      0.02829
      0.03066     -0.01776     -0.01260
      0.03066     -0.01776      0.01260
      0.01545      0.04326     -0.01046
      0.01545      0.04326      0.01046
      0.03977      0.02265      0.01577
      0.03977      0.02265     -0.01577
      0.02006      0.01369     -0.02829
      0.02006      0.01369      0.02829

 NEB: forces: par spring, perp REAL, dneb     0.008331    0.637061    0.000000
 NEB: distance to prev, next image, angle between     0.753274    0.751608  170.951287
 NEB: projections on to tangent (spring, REAL)    -0.008331    0.429713

  FORCES: max atom, RMS     0.228084    0.114429
  FORCE total and by dimension    0.637116    0.161280
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.682E-01   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.1031
 eigenvalue spectrum of G is  2.1031


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


    WAVPRE:  cpu time    0.33: real time    0.33
    FEWALD:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.22: real time    0.22
     LOOP+:  cpu time   38.15: real time   38.17
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.56: real time    3.56
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.42
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.12: real time    5.12

 eigenvalue-minimisations  :   132
 total energy-change (2. order) :-0.2882492E-01  (-0.3202158E-01)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9959417 magnetization 

 Broyden mixing:
  rms(total) = 0.27125E-01    rms(broyden)= 0.27125E-01
  rms(prec ) = 0.70575E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2247.98859420
  -1/2 Hartree   DENC   =       -30.46869944
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47620138
  PAW double counting   =      1103.91659395     -113.70573720
  entropy T*S    EENTRO =        -0.03479635
  eigenvalues    EBANDS =       343.84539410
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.56011428 eV

  energy without entropy =      -99.52531793  energy(sigma->0) =      -99.54851550


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.78: real time    3.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.42
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.34: real time    5.34

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.4356424E-02  (-0.4195611E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9958230 magnetization 

 Broyden mixing:
  rms(total) = 0.85606E-02    rms(broyden)= 0.85605E-02
  rms(prec ) = 0.22588E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0032
  1.0032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2247.98859420
  -1/2 Hartree   DENC   =       -30.50652658
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47486057
  PAW double counting   =      1103.94239912     -113.73288787
  entropy T*S    EENTRO =        -0.03616570
  eigenvalues    EBANDS =       343.88895170
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.55575786 eV

  energy without entropy =      -99.51959216  energy(sigma->0) =      -99.54370263


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.94: real time    3.94
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.42
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.50

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.3990724E-03  (-0.2962562E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9957569 magnetization 

 Broyden mixing:
  rms(total) = 0.41988E-02    rms(broyden)= 0.41988E-02
  rms(prec ) = 0.73303E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2040
  0.8105  1.5975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2247.98859420
  -1/2 Hartree   DENC   =       -30.48595781
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47499496
  PAW double counting   =      1103.93988475     -113.73026918
  entropy T*S    EENTRO =        -0.03686483
  eigenvalues    EBANDS =       343.86951121
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.55535879 eV

  energy without entropy =      -99.51849395  energy(sigma->0) =      -99.54307051


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.78: real time    3.78
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.90: real time    4.90

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.3248934E-04  (-0.4015196E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9957569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2247.98859420
  -1/2 Hartree   DENC   =       -30.48967146
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47469894
  PAW double counting   =      1103.94313170     -113.73369120
  entropy T*S    EENTRO =        -0.03698755
  eigenvalues    EBANDS =       343.87325911
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.55532630 eV

  energy without entropy =      -99.51833875  energy(sigma->0) =      -99.54299712


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6059       2 -72.8238       3 -72.4935       4 -72.8238       5 -72.4935
       6 -72.6063       7 -72.5862       8 -72.9260       9 -72.6892      10 -72.8274
      11 -72.2277      12 -72.8274      13 -72.2277      14 -72.3029      15 -72.5423
      16 -72.6635      17 -72.6635      18 -72.7950      19 -72.7950      20 -72.7275
      21 -72.7275      22 -72.6210      23 -72.6210      24 -72.6635      25 -72.6635
      26 -72.7275      27 -72.7275      28 -72.7950      29 -72.7950      30 -72.6210
      31 -72.6210
 
 
 
 E-fermi :   8.2041     XC(G=0): -10.1707     alpha+bet :-14.9207
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2448      2.00000
      2      -1.1712      2.00000
      3      -1.0199      2.00000
      4      -0.9963      2.00000
      5      -0.9788      2.00000
      6      -0.8565      2.00000
      7      -0.5849      2.00000
      8       1.0549      2.00000
      9       1.0972      2.00000
     10       1.2059      2.00000
     11       1.2115      2.00000
     12       1.2582      2.00000
     13       1.2811      2.00000
     14       1.2925      2.00000
     15       1.3228      2.00000
     16       1.4595      2.00000
     17       1.4867      2.00000
     18       1.5530      2.00000
     19       2.2562      2.00000
     20       3.3018      2.00000
     21       3.4712      2.00000
     22       3.5139      2.00000
     23       3.5294      2.00000
     24       3.6219      2.00000
     25       3.6551      2.00000
     26       3.7851      2.00000
     27       4.4145      2.00000
     28       5.1668      2.00000
     29       5.1830      2.00000
     30       5.1993      2.00000
     31       6.4542      2.00000
     32       6.5416      2.00000
     33       6.7619      2.00000
     34       6.9759      2.00000
     35       7.0663      2.00000
     36       7.1195      2.00000
     37       7.1245      2.00000
     38       7.1436      2.00000
     39       7.2292      2.00000
     40       7.2719      2.00000
     41       7.3238      2.00000
     42       7.4356      2.00000
     43       7.6118      2.00023
     44       7.6244      2.00033
     45       7.6511      2.00065
     46       7.9987      2.05545
     47       8.2767      0.42857
     48       8.2861      0.36663
     49       8.3400      0.09501
     50       8.3434      0.08263
     51       8.5625     -0.02950
     52       9.0790      0.00000
     53       9.1987      0.00000
     54       9.2280      0.00000
     55       9.2675      0.00000
     56       9.3287      0.00000
     57       9.3387      0.00000
     58       9.3582      0.00000
     59       9.3683      0.00000
     60       9.3794      0.00000
     61       9.4305      0.00000
     62       9.4502      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
 
 pseudopotential strength for first ion, spin component:           1
  8.444  -0.006   0.000   0.000   0.000   0.000   0.000   0.000
 -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.988   0.000   0.000  -0.027   0.000   0.000
  0.000   0.000   0.000   1.988   0.000   0.000  -0.027   0.000
  0.000   0.000   0.000   0.000   1.988   0.000   0.000  -0.027
  0.000   0.000  -0.027   0.000   0.000  -0.012   0.000   0.000
  0.000   0.000   0.000  -0.027   0.000   0.000  -0.012   0.000
  0.000   0.000   0.000   0.000  -0.027   0.000   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  1.143  -0.571  -0.005   0.000  -0.005  -0.001   0.000  -0.001
 -0.571   0.497  -0.009   0.000  -0.009   0.002   0.000   0.002
 -0.005  -0.009   0.861   0.000  -0.011  -0.168   0.000   0.002
  0.000   0.000   0.000   0.798   0.000   0.000  -0.161   0.000
 -0.005  -0.009  -0.011   0.000   0.861   0.002   0.000  -0.168
 -0.001   0.002  -0.168   0.000   0.002   0.041   0.000   0.000
  0.000   0.000   0.000  -0.161   0.000   0.000   0.040   0.000
 -0.001   0.002   0.002   0.000  -0.168   0.000   0.000   0.041


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.555326 eV

  energy  without entropy=      -99.518339  energy(sigma->0) =      -99.542997
 
    CHARGE:  cpu time    0.42: real time    0.42
    FORLOC:  cpu time    0.27: real time    0.27
    FORNL :  cpu time    1.62: real time    1.62
    STRESS:  cpu time    2.03: real time    2.03
    FORCOR:  cpu time    1.27: real time    1.27
    FORHAR:  cpu time    0.51: real time    0.51
    MIXING:  cpu time    0.03: real time    0.03

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -6.32931    -6.32931    -6.32931
  Ewald    -750.57421  -750.57421  -746.84918    -7.51865     0.00000     0.00000
  Hartree    11.87858    11.87858     6.73959    -0.85134     0.00000     0.00000
  E(xc)    -266.47805  -266.47805  -266.52170     0.07667     0.00000     0.00000
  Local      -8.81097    -8.81097    -4.07353     8.43498     0.00000     0.00000
  n-local   563.42726   563.42726   563.19929    -1.11747     0.00000     0.00000
  augment   -26.64990   -26.64990   -26.40419     0.03670     0.00001     0.00001
  Kinetic   486.20973   486.20973   486.78806     1.42748     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.67313     2.67313     6.54903     0.48838     0.00000     0.00000
  in kB       8.39803     8.39803    20.57477     1.53431     0.00000     0.00000
  external pressure =       12.46 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.00
  volume of cell :      509.98
      direct lattice vectors                 reciprocal lattice vectors
     7.989461639  0.000000000  0.000000000     0.125164879  0.000000000  0.000000000
     0.000000000  7.989461639  0.000000000     0.000000000  0.125164879  0.000000000
     0.000000000  0.000000000  7.989461639     0.000000000  0.000000000  0.125164879

  length of vectors
     7.989461639  7.989461639  7.989461639     0.125164879  0.125164879  0.125164879


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.718E+00 -.718E+00 0.206E-06   0.814E+00 0.814E+00 -.133E-14   -.746E-01 -.746E-01 0.000E+00   -.204E-03 -.204E-03 0.228E-13
   -.127E+02 0.663E+01 0.469E-07   0.116E+02 -.657E+01 -.133E-14   0.117E+01 -.166E+00 0.000E+00   0.126E-03 0.236E-02 -.880E-13
   -.543E+01 0.524E+00 0.669E-07   0.499E+01 -.426E+00 0.777E-15   0.412E+00 0.396E-01 0.000E+00   -.154E-02 -.201E-02 0.113E-12
   0.663E+01 -.127E+02 0.469E-07   -.657E+01 0.116E+02 0.167E-14   -.166E+00 0.117E+01 0.000E+00   0.236E-02 0.126E-03 -.322E-13
   0.524E+00 -.543E+01 0.669E-07   -.426E+00 0.499E+01 0.111E-14   0.396E-01 0.412E+00 0.000E+00   -.201E-02 -.154E-02 -.563E-13
   0.107E+02 0.107E+02 0.359E-08   -.105E+02 -.105E+02 0.777E-15   -.230E+00 -.230E+00 0.000E+00   0.551E-03 0.551E-03 -.155E-12
   0.578E+01 0.578E+01 -.605E-08   -.470E+01 -.470E+01 0.516E-14   -.955E+00 -.955E+00 0.000E+00   0.250E-03 0.250E-03 0.194E-12
   -.271E+01 -.271E+01 -.117E-06   0.487E+01 0.487E+01 -.411E-14   -.246E+01 -.246E+01 0.000E+00   0.647E-03 0.647E-03 -.104E-12
   -.161E+01 -.161E+01 -.935E-08   0.118E+01 0.118E+01 0.361E-14   0.355E+00 0.355E+00 0.000E+00   -.181E-02 -.181E-02 0.117E-12
   0.563E+01 0.149E+01 0.153E-07   -.464E+01 -.848E+00 0.722E-15   -.952E+00 -.505E+00 0.000E+00   -.224E-02 -.614E-03 -.290E-13
   0.338E+01 0.199E+01 0.377E-08   -.305E+01 -.155E+01 -.261E-14   -.349E+00 -.496E+00 0.000E+00   -.836E-04 0.379E-02 0.165E-13
   0.149E+01 0.563E+01 0.152E-07   -.848E+00 -.464E+01 0.150E-14   -.505E+00 -.952E+00 0.000E+00   -.614E-03 -.224E-02 -.234E-12
   0.199E+01 0.338E+01 0.377E-08   -.155E+01 -.305E+01 -.261E-14   -.496E+00 -.349E+00 0.000E+00   0.379E-02 -.836E-04 0.189E-12
   -.472E+01 -.472E+01 0.249E-06   0.477E+01 0.477E+01 -.216E-14   -.272E-01 -.272E-01 0.000E+00   0.133E-02 0.133E-02 0.960E-14
   -.385E+01 -.385E+01 0.438E-08   0.281E+01 0.281E+01 0.205E-14   0.928E+00 0.928E+00 0.000E+00   0.206E-02 0.206E-02 -.583E-13
   0.264E+01 -.116E+02 0.112E+02   -.221E+01 0.104E+02 -.107E+02   -.416E+00 0.120E+01 -.528E+00   -.972E-03 -.976E-03 -.280E-02
   0.264E+01 -.116E+02 -.112E+02   -.221E+01 0.104E+02 0.107E+02   -.416E+00 0.120E+01 0.528E+00   -.972E-03 -.976E-03 0.280E-02
   0.670E+00 0.116E+02 0.125E+02   -.484E+00 -.109E+02 -.120E+02   -.165E+00 -.645E+00 -.566E+00   -.251E-02 0.192E-02 -.433E-02
   0.670E+00 0.116E+02 -.125E+02   -.484E+00 -.109E+02 0.120E+02   -.165E+00 -.645E+00 0.566E+00   -.251E-02 0.192E-02 0.433E-02
   -.383E+01 -.163E+01 0.815E+01   0.355E+01 0.127E+01 -.768E+01   0.346E+00 0.353E+00 -.471E+00   0.211E-03 0.536E-03 -.419E-02
   -.383E+01 -.163E+01 -.815E+01   0.355E+01 0.127E+01 0.768E+01   0.346E+00 0.353E+00 0.471E+00   0.211E-03 0.536E-03 0.419E-02
   0.817E+00 -.161E+00 0.674E+01   -.544E+00 -.415E+00 -.593E+01   -.310E+00 0.618E+00 -.711E+00   0.270E-02 -.725E-03 -.368E-02
   0.817E+00 -.161E+00 -.674E+01   -.544E+00 -.415E+00 0.593E+01   -.310E+00 0.618E+00 0.711E+00   0.270E-02 -.725E-03 0.368E-02
   -.116E+02 0.264E+01 0.112E+02   0.104E+02 -.221E+01 -.107E+02   0.120E+01 -.416E+00 -.528E+00   -.976E-03 -.972E-03 -.280E-02
   -.116E+02 0.264E+01 -.112E+02   0.104E+02 -.221E+01 0.107E+02   0.120E+01 -.416E+00 0.528E+00   -.976E-03 -.972E-03 0.280E-02
   -.163E+01 -.383E+01 0.815E+01   0.127E+01 0.355E+01 -.768E+01   0.353E+00 0.346E+00 -.471E+00   0.536E-03 0.211E-03 -.419E-02
   -.163E+01 -.383E+01 -.815E+01   0.127E+01 0.355E+01 0.768E+01   0.353E+00 0.346E+00 0.471E+00   0.536E-03 0.211E-03 0.419E-02
   0.116E+02 0.670E+00 0.125E+02   -.109E+02 -.484E+00 -.120E+02   -.645E+00 -.165E+00 -.566E+00   0.192E-02 -.251E-02 -.433E-02
   0.116E+02 0.670E+00 -.125E+02   -.109E+02 -.484E+00 0.120E+02   -.645E+00 -.165E+00 0.566E+00   0.192E-02 -.251E-02 0.433E-02
   -.161E+00 0.817E+00 0.674E+01   -.415E+00 -.544E+00 -.593E+01   0.618E+00 -.310E+00 -.711E+00   -.725E-03 0.270E-02 -.368E-02
   -.161E+00 0.817E+00 -.674E+01   -.415E+00 -.544E+00 0.593E+01   0.618E+00 -.310E+00 0.711E+00   -.725E-03 0.270E-02 0.368E-02
 -----------------------------------------------------------------------------------------------
   0.135E+01 0.135E+01 0.123E-05   -.905E-14 -.666E-14 0.888E-15   -.136E+01 -.136E+01 0.000E+00   0.298E-02 0.298E-02 0.164E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04810      0.04810      3.99473         0.020840      0.020840      0.000000
      0.00618      4.05109      0.00000         0.054532     -0.103330      0.000000
      0.01318      4.06040      3.99473        -0.033144      0.136286      0.000000
      4.05109      0.00618      0.00000        -0.103330      0.054532      0.000000
      4.06040      0.01318      3.99473         0.136286     -0.033144      0.000000
      4.06993      4.06993      0.00000         0.008780      0.008780      0.000000
      4.07897      4.07897      3.99473         0.124596      0.124596      0.000000
      0.51222      0.51222      0.00000        -0.294190     -0.294190      0.000000
      2.03096      2.03096      3.99473        -0.068519     -0.068519      0.000000
      2.07687      6.06864      0.00000         0.045112      0.137656      0.000000
      2.06824      6.03891      3.99473        -0.016536     -0.049267      0.000000
      6.06864      2.07687      0.00000         0.137656      0.045112      0.000000
      6.03891      2.06824      3.99473        -0.049267     -0.016536      0.000000
      6.04301      6.04301      0.00000         0.024914      0.024914      0.000000
      6.00406      6.00406      3.99473        -0.108683     -0.108683      0.000000
      2.09563     -0.02308      2.08749         0.008018      0.004697      0.038019
      2.09563     -0.02308      5.90197         0.008018      0.004697     -0.038019
      2.05168      4.07728      2.02555         0.018056     -0.028054     -0.036664
      2.05168      4.07728      5.96391         0.018056     -0.028054      0.036664
      6.03664      0.03778      2.00781         0.064174     -0.012966     -0.011523
      6.03664      0.03778      5.98165         0.064174     -0.012966      0.011523
      6.04659      4.02888      2.03276        -0.034816      0.041367      0.095435
      6.04659      4.02888      5.95671        -0.034816      0.041367     -0.095435
     -0.02308      2.09563      2.08749         0.004697      0.008018      0.038019
     -0.02308      2.09563      5.90197         0.004697      0.008018     -0.038019
      0.03778      6.03664      2.00781        -0.012966      0.064174     -0.011523
      0.03778      6.03664      5.98165        -0.012966      0.064174      0.011523
      4.07728      2.05168      2.02555        -0.028054      0.018056     -0.036664
      4.07728      2.05168      5.96391        -0.028054      0.018056      0.036664
      4.02888      6.04659      2.03276         0.041367     -0.034816      0.095435
      4.02888      6.04659      5.95671         0.041367     -0.034816     -0.095435
 -----------------------------------------------------------------------------------
    total drift:                                0.000077      0.000077      0.000001
 d Force = 0.2402398E-01[ 0.215E-01, 0.265E-01]  d Energy = 0.2403377E-01-0.979E-05
 d Force =-0.1952894E+00[-0.233E+00,-0.157E+00]  d Ewald  =-0.1952575E+00-0.319E-04


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


    POTLOK:  cpu time    1.12: real time    1.12


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


 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEB: only prev energy greater

 NEB: Tangent
 ----------------------------------------------
      0.03327      0.03327      0.00000
     -0.01158      0.07227      0.00000
      0.02263      0.00784      0.00000
      0.07227     -0.01158      0.00000
      0.00784      0.02263      0.00000
      0.06293      0.06293      0.00000
      0.01504      0.01504      0.00000
     -0.68403     -0.68403      0.00000
     -0.01050     -0.01050      0.00000
      0.03960      0.01803      0.00000
      0.00325      0.05553      0.00000
      0.01803      0.03960      0.00000
      0.05553      0.00325      0.00000
      0.01841      0.01841      0.00000
      0.02687      0.02687      0.00000
     -0.01724      0.03141     -0.01770
     -0.01724      0.03141      0.01770
      0.02034      0.04078      0.01452
      0.02034      0.04078     -0.01452
      0.04185      0.01614     -0.00887
      0.04185      0.01614      0.00887
      0.01727      0.01466     -0.02951
      0.01727      0.01466      0.02951
      0.03141     -0.01724     -0.01770
      0.03141     -0.01724      0.01770
      0.01614      0.04185     -0.00887
      0.01614      0.04185      0.00887
      0.04078      0.02034      0.01452
      0.04078      0.02034     -0.01452
      0.01466      0.01727     -0.02951
      0.01466      0.01727      0.02951

 NEB: forces: par spring, perp REAL, dneb     0.008935    0.536558    0.000000
 NEB: distance to prev, next image, angle between     0.758266    0.756479  168.116821
 NEB: projections on to tangent (spring, REAL)    -0.008935    0.383798

  FORCES: max atom, RMS     0.168622    0.096382
  FORCE total and by dimension    0.536633    0.133207
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.444E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.7725
 eigenvalue spectrum of G is  3.2454  4.2997


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


    WAVPRE:  cpu time    0.33: real time    0.33
    FEWALD:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.22: real time    0.22
     LOOP+:  cpu time   32.02: real time   32.04
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.40: real time    3.40
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.42
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    4.96: real time    4.96

 eigenvalue-minimisations  :   124
 total energy-change (2. order) :-0.7462506E-01  (-0.2046001E+00)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9966676 magnetization 

 Broyden mixing:
  rms(total) = 0.69938E-01    rms(broyden)= 0.69937E-01
  rms(prec ) = 0.18180E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2247.65235565
  -1/2 Hartree   DENC   =       -30.82017022
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.48405716
  PAW double counting   =      1103.94500454     -113.73564988
  entropy T*S    EENTRO =        -0.00588749
  eigenvalues    EBANDS =       343.77120578
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.62998384 eV

  energy without entropy =      -99.62409635  energy(sigma->0) =      -99.62802134


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.40: real time    3.40
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.41
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    4.95: real time    4.96

 eigenvalue-minimisations  :   124
 total energy-change (2. order) : 0.3077657E-01  (-0.2532756E-01)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9965313 magnetization 

 Broyden mixing:
  rms(total) = 0.21154E-01    rms(broyden)= 0.21154E-01
  rms(prec ) = 0.51395E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0289
  1.0289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2247.65235565
  -1/2 Hartree   DENC   =       -30.93151518
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47724736
  PAW double counting   =      1104.03773779     -113.83322454
  entropy T*S    EENTRO =        -0.02025526
  eigenvalues    EBANDS =       343.92572669
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.59920727 eV

  energy without entropy =      -99.57895201  energy(sigma->0) =      -99.59245552


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.94: real time    3.94
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.42
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.50

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.2085887E-02  (-0.1661206E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9962205 magnetization 

 Broyden mixing:
  rms(total) = 0.10638E-01    rms(broyden)= 0.10638E-01
  rms(prec ) = 0.18552E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2497
  0.8522  1.6472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2247.65235565
  -1/2 Hartree   DENC   =       -30.89623210
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47608697
  PAW double counting   =      1104.04358267     -113.83955381
  entropy T*S    EENTRO =        -0.02092394
  eigenvalues    EBANDS =       343.89252219
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.59712138 eV

  energy without entropy =      -99.57619744  energy(sigma->0) =      -99.59014673


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.82: real time    3.82
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.42
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.38: real time    5.38

 eigenvalue-minimisations  :   146
 total energy-change (2. order) : 0.2324741E-03  (-0.2500336E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9961400 magnetization 

 Broyden mixing:
  rms(total) = 0.43846E-02    rms(broyden)= 0.43846E-02
  rms(prec ) = 0.64991E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2574
  1.8404  1.0417  0.8901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2247.65235565
  -1/2 Hartree   DENC   =       -30.91359066
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47406603
  PAW double counting   =      1104.06528836     -113.86237593
  entropy T*S    EENTRO =        -0.02125073
  eigenvalues    EBANDS =       343.90953550
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.59688891 eV

  energy without entropy =      -99.57563817  energy(sigma->0) =      -99.58980533


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.32: real time    3.32
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.44: real time    4.44

 eigenvalue-minimisations  :   120
 total energy-change (2. order) :-0.1088805E-04  (-0.1552269E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9961400 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2247.65235565
  -1/2 Hartree   DENC   =       -30.91982048
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47299199
  PAW double counting   =      1104.07682190     -113.87443426
  entropy T*S    EENTRO =        -0.02132691
  eigenvalues    EBANDS =       343.91528136
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.59689979 eV

  energy without entropy =      -99.57557289  energy(sigma->0) =      -99.58979083


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.5949       2 -72.8338       3 -72.4786       4 -72.8338       5 -72.4786
       6 -72.6146       7 -72.5546       8 -72.9469       9 -72.6732      10 -72.8213
      11 -72.2258      12 -72.8213      13 -72.2258      14 -72.3165      15 -72.4743
      16 -72.6704      17 -72.6704      18 -72.8021      19 -72.8021      20 -72.7227
      21 -72.7227      22 -72.6155      23 -72.6155      24 -72.6704      25 -72.6704
      26 -72.7227      27 -72.7227      28 -72.8021      29 -72.8021      30 -72.6155
      31 -72.6155
 
 
 
 E-fermi :   8.2029     XC(G=0): -10.1708     alpha+bet :-14.9207
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2458      2.00000
      2      -1.1754      2.00000
      3      -1.0097      2.00000
      4      -0.9944      2.00000
      5      -0.9583      2.00000
      6      -0.8651      2.00000
      7      -0.5952      2.00000
      8       1.0556      2.00000
      9       1.1112      2.00000
     10       1.2115      2.00000
     11       1.2293      2.00000
     12       1.2632      2.00000
     13       1.2817      2.00000
     14       1.2907      2.00000
     15       1.3254      2.00000
     16       1.4499      2.00000
     17       1.4908      2.00000
     18       1.5508      2.00000
     19       2.2448      2.00000
     20       3.3065      2.00000
     21       3.4735      2.00000
     22       3.5165      2.00000
     23       3.5331      2.00000
     24       3.6262      2.00000
     25       3.6580      2.00000
     26       3.7825      2.00000
     27       4.4199      2.00000
     28       5.1671      2.00000
     29       5.1833      2.00000
     30       5.1885      2.00000
     31       6.4510      2.00000
     32       6.5407      2.00000
     33       6.7593      2.00000
     34       6.9782      2.00000
     35       7.0653      2.00000
     36       7.1034      2.00000
     37       7.1643      2.00000
     38       7.1922      2.00000
     39       7.2220      2.00000
     40       7.2786      2.00000
     41       7.3043      2.00000
     42       7.4403      2.00000
     43       7.5909      2.00013
     44       7.6009      2.00018
     45       7.6510      2.00067
     46       7.9785      2.06718
     47       8.2492      0.61967
     48       8.2983      0.28570
     49       8.3484      0.06163
     50       8.3761     -0.01008
     51       8.5731     -0.02508
     52       9.0827      0.00000
     53       9.1960      0.00000
     54       9.2190      0.00000
     55       9.2681      0.00000
     56       9.3264      0.00000
     57       9.3301      0.00000
     58       9.3421      0.00000
     59       9.3810      0.00000
     60       9.3821      0.00000
     61       9.4472      0.00000
     62       9.4711      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
 
 pseudopotential strength for first ion, spin component:           1
  8.444  -0.006   0.000   0.000   0.000   0.000   0.000   0.000
 -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.988   0.000   0.000  -0.027   0.000   0.000
  0.000   0.000   0.000   1.988   0.000   0.000  -0.027   0.000
  0.000   0.000   0.000   0.000   1.988   0.000   0.000  -0.027
  0.000   0.000  -0.027   0.000   0.000  -0.012   0.000   0.000
  0.000   0.000   0.000  -0.027   0.000   0.000  -0.012   0.000
  0.000   0.000   0.000   0.000  -0.027   0.000   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  1.141  -0.575  -0.005   0.000  -0.005  -0.002   0.000  -0.002
 -0.575   0.501  -0.014   0.000  -0.014   0.005   0.000   0.005
 -0.005  -0.014   0.860   0.000  -0.007  -0.167   0.000   0.001
  0.000   0.000   0.000   0.802   0.000   0.000  -0.161   0.000
 -0.005  -0.014  -0.007   0.000   0.860   0.001   0.000  -0.167
 -0.002   0.005  -0.167   0.000   0.001   0.041   0.000   0.000
  0.000   0.000   0.000  -0.161   0.000   0.000   0.040   0.000
 -0.002   0.005   0.001   0.000  -0.167   0.000   0.000   0.041


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.596900 eV

  energy  without entropy=      -99.575573  energy(sigma->0) =      -99.589791
 
    CHARGE:  cpu time    0.41: real time    0.41
    FORLOC:  cpu time    0.27: real time    0.27
    FORNL :  cpu time    1.62: real time    1.62
    STRESS:  cpu time    2.04: real time    2.04
    FORCOR:  cpu time    1.26: real time    1.26
    FORHAR:  cpu time    0.51: real time    0.51
    MIXING:  cpu time    0.03: real time    0.03

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -6.32931    -6.32931    -6.32931
  Ewald    -749.85617  -749.85617  -747.94885    -7.57971     0.00000     0.00000
  Hartree    12.33433    12.33433     6.25625    -1.34186     0.00000     0.00000
  E(xc)    -266.52199  -266.52199  -266.51288     0.06179     0.00000     0.00000
  Local     -10.33704   -10.33704    -2.04224     9.01065     0.00000     0.00000
  n-local   564.01947   564.01947   563.00020    -0.96038     0.00000     0.00000
  augment   -26.68701   -26.68701   -26.35980     0.02366    -0.00001     0.00000
  Kinetic   486.10479   486.10479   486.90934     1.82257     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.72706     2.72706     6.97271     1.03672     0.00000     0.00000
  in kB       8.56748     8.56748    21.90584     3.25702     0.00000     0.00000
  external pressure =       13.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.00
  volume of cell :      509.98
      direct lattice vectors                 reciprocal lattice vectors
     7.989461639  0.000000000  0.000000000     0.125164879  0.000000000  0.000000000
     0.000000000  7.989461639  0.000000000     0.000000000  0.125164879  0.000000000
     0.000000000  0.000000000  7.989461639     0.000000000  0.000000000  0.125164879

  length of vectors
     7.989461639  7.989461639  7.989461639     0.125164879  0.125164879  0.125164879


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.410E+00 -.410E+00 0.194E-06   0.597E+00 0.597E+00 -.611E-15   -.201E+00 -.201E+00 0.000E+00   0.242E-02 0.242E-02 0.102E-13
   -.125E+02 0.529E+01 -.217E-07   0.115E+02 -.570E+01 -.144E-14   0.109E+01 0.319E+00 0.000E+00   0.233E-02 -.262E-03 -.221E-13
   -.659E+01 0.133E+01 -.523E-07   0.597E+01 -.940E+00 -.427E-14   0.587E+00 -.344E+00 0.000E+00   0.615E-03 -.281E-02 0.131E-13
   0.529E+01 -.125E+02 -.217E-07   -.570E+01 0.115E+02 -.155E-14   0.319E+00 0.109E+01 0.000E+00   -.262E-03 0.233E-02 -.828E-13
   0.133E+01 -.659E+01 -.523E-07   -.940E+00 0.597E+01 0.777E-15   -.344E+00 0.587E+00 0.000E+00   -.281E-02 0.615E-03 0.608E-13
   0.101E+02 0.101E+02 0.246E-07   -.100E+02 -.100E+02 0.400E-14   -.116E+00 -.116E+00 0.000E+00   -.251E-02 -.251E-02 -.958E-13
   0.818E+01 0.818E+01 0.433E-07   -.656E+01 -.656E+01 0.888E-15   -.159E+01 -.159E+01 0.000E+00   0.607E-03 0.607E-03 0.455E-13
   -.278E+01 -.278E+01 -.132E-06   0.496E+01 0.496E+01 0.444E-15   -.240E+01 -.240E+01 0.000E+00   0.227E-02 0.227E-02 -.663E-14
   -.256E+01 -.256E+01 -.131E-06   0.191E+01 0.191E+01 0.117E-14   0.624E+00 0.624E+00 0.000E+00   0.175E-02 0.175E-02 0.122E-13
   0.575E+01 0.258E+01 -.989E-07   -.466E+01 -.149E+01 -.394E-14   -.106E+01 -.101E+01 0.000E+00   0.174E-02 -.431E-02 -.143E-12
   0.386E+01 0.193E+01 -.837E-07   -.352E+01 -.158E+01 0.111E-14   -.362E+00 -.329E+00 0.000E+00   0.372E-02 -.163E-02 0.116E-12
   0.258E+01 0.575E+01 -.989E-07   -.149E+01 -.466E+01 0.194E-14   -.101E+01 -.106E+01 0.000E+00   -.431E-02 0.174E-02 0.866E-13
   0.193E+01 0.386E+01 -.837E-07   -.158E+01 -.352E+01 -.139E-14   -.329E+00 -.362E+00 0.000E+00   -.163E-02 0.372E-02 -.106E-12
   -.425E+01 -.425E+01 0.234E-06   0.438E+01 0.438E+01 0.261E-14   -.136E+00 -.136E+00 0.000E+00   -.131E-02 -.131E-02 -.100E-12
   -.583E+01 -.583E+01 0.207E-07   0.428E+01 0.428E+01 -.311E-14   0.156E+01 0.156E+01 0.000E+00   -.472E-02 -.472E-02 0.829E-13
   0.267E+01 -.115E+02 0.112E+02   -.221E+01 0.104E+02 -.106E+02   -.494E+00 0.120E+01 -.627E+00   0.332E-02 0.100E-02 0.176E-02
   0.267E+01 -.115E+02 -.112E+02   -.221E+01 0.104E+02 0.106E+02   -.494E+00 0.120E+01 0.627E+00   0.332E-02 0.100E-02 -.176E-02
   0.886E+00 0.112E+02 0.123E+02   -.660E+00 -.108E+02 -.119E+02   -.188E+00 -.461E+00 -.455E+00   0.221E-02 -.767E-03 -.192E-03
   0.886E+00 0.112E+02 -.123E+02   -.660E+00 -.108E+02 0.119E+02   -.188E+00 -.461E+00 0.455E+00   0.221E-02 -.767E-03 0.192E-03
   -.327E+01 -.201E+01 0.865E+01   0.319E+01 0.158E+01 -.814E+01   0.145E+00 0.402E+00 -.492E+00   -.331E-02 0.183E-02 -.197E-03
   -.327E+01 -.201E+01 -.865E+01   0.319E+01 0.158E+01 0.814E+01   0.145E+00 0.402E+00 0.492E+00   -.331E-02 0.183E-02 0.197E-03
   0.287E+00 0.431E+00 0.885E+01   -.126E+00 -.906E+00 -.762E+01   -.177E+00 0.509E+00 -.119E+01   -.302E-02 -.152E-02 0.211E-02
   0.287E+00 0.431E+00 -.885E+01   -.126E+00 -.906E+00 0.762E+01   -.177E+00 0.509E+00 0.119E+01   -.302E-02 -.152E-02 -.211E-02
   -.115E+02 0.267E+01 0.112E+02   0.104E+02 -.221E+01 -.106E+02   0.120E+01 -.494E+00 -.627E+00   0.100E-02 0.332E-02 0.176E-02
   -.115E+02 0.267E+01 -.112E+02   0.104E+02 -.221E+01 0.106E+02   0.120E+01 -.494E+00 0.627E+00   0.100E-02 0.332E-02 -.176E-02
   -.201E+01 -.327E+01 0.865E+01   0.158E+01 0.319E+01 -.814E+01   0.402E+00 0.145E+00 -.492E+00   0.183E-02 -.331E-02 -.197E-03
   -.201E+01 -.327E+01 -.865E+01   0.158E+01 0.319E+01 0.814E+01   0.402E+00 0.145E+00 0.492E+00   0.183E-02 -.331E-02 0.197E-03
   0.112E+02 0.886E+00 0.123E+02   -.108E+02 -.660E+00 -.119E+02   -.461E+00 -.188E+00 -.455E+00   -.767E-03 0.221E-02 -.192E-03
   0.112E+02 0.886E+00 -.123E+02   -.108E+02 -.660E+00 0.119E+02   -.461E+00 -.188E+00 0.455E+00   -.767E-03 0.221E-02 0.192E-03
   0.431E+00 0.287E+00 0.885E+01   -.906E+00 -.126E+00 -.762E+01   0.509E+00 -.177E+00 -.119E+01   -.152E-02 -.302E-02 0.211E-02
   0.431E+00 0.287E+00 -.885E+01   -.906E+00 -.126E+00 0.762E+01   0.509E+00 -.177E+00 0.119E+01   -.152E-02 -.302E-02 -.211E-02
 -----------------------------------------------------------------------------------------------
   0.149E+01 0.149E+01 0.477E-06   0.195E-13 -.971E-15 -.977E-14   -.149E+01 -.149E+01 0.000E+00   -.260E-02 -.260E-02 0.550E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.05025      0.05025      3.99473        -0.011447     -0.011447      0.000000
      0.01697      4.02499      0.00000         0.058693     -0.086320      0.000000
      0.00365      4.08577      3.99473        -0.033121      0.042240      0.000000
      4.02499      0.01697      0.00000        -0.086320      0.058693      0.000000
      4.08577      0.00365      3.99473         0.042240     -0.033121      0.000000
      4.06612      4.06612      0.00000         0.008399      0.008399      0.000000
      4.10316      4.10316      3.99473         0.028448      0.028448      0.000000
      0.50690      0.50690      0.00000        -0.217737     -0.217737      0.000000
      2.01780      2.01780      3.99473        -0.031102     -0.031102      0.000000
      2.08334      6.09540      0.00000         0.025118      0.069413      0.000000
      2.06637      6.02567      3.99473        -0.013779      0.017738      0.000000
      6.09540      2.08334      0.00000         0.069413      0.025118      0.000000
      6.02567      2.06637      3.99473         0.017738     -0.013779      0.000000
      6.04737      6.04737      0.00000        -0.006508     -0.006508      0.000000
      5.97945      5.97945      3.99473         0.010407      0.010407      0.000000
      2.10093     -0.02655      2.09811        -0.030401      0.033330     -0.011257
      2.10093     -0.02655      5.89135        -0.030401      0.033330      0.011257
      2.05339      4.06898      2.01670         0.040128     -0.036468     -0.027601
      2.05339      4.06898      5.97276         0.040128     -0.036468      0.027601
      6.04567      0.03419      2.00557         0.070292     -0.020368      0.009203
      6.04567      0.03419      5.98389         0.070292     -0.020368     -0.009203
      6.03955      4.03401      2.05424        -0.019688      0.032953      0.046038
      6.03955      4.03401      5.93522        -0.019688      0.032953     -0.046038
     -0.02655      2.10093      2.09811         0.033330     -0.030401     -0.011257
     -0.02655      2.10093      5.89135         0.033330     -0.030401      0.011257
      0.03419      6.04567      2.00557        -0.020368      0.070292      0.009203
      0.03419      6.04567      5.98389        -0.020368      0.070292     -0.009203
      4.06898      2.05339      2.01670        -0.036468      0.040128     -0.027601
      4.06898      2.05339      5.97276        -0.036468      0.040128      0.027601
      4.03401      6.03955      2.05424         0.032953     -0.019688      0.046038
      4.03401      6.03955      5.93522         0.032953     -0.019688     -0.046038
 -----------------------------------------------------------------------------------
    total drift:                                0.000672      0.000672      0.000000
 d Force = 0.4076099E-01[ 0.248E-01, 0.567E-01]  d Energy = 0.4157350E-01-0.813E-03
 d Force =-0.3372001E+00[-0.589E+00,-0.856E-01]  d Ewald  =-0.3362386E+00-0.962E-03


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


    POTLOK:  cpu time    1.12: real time    1.12


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


 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEB: only prev energy greater

 NEB: Tangent
 ----------------------------------------------
      0.03582      0.03582      0.00000
     -0.01884      0.07506      0.00000
      0.00855      0.00549      0.00000
      0.07506     -0.01884      0.00000
      0.00549      0.00855      0.00000
      0.07030      0.07030      0.00000
      0.02776      0.02776      0.00000
     -0.67848     -0.67848      0.00000
     -0.02772     -0.02772      0.00000
      0.06870      0.01446      0.00000
      0.00209      0.07243      0.00000
      0.01446      0.06870      0.00000
      0.07243      0.00209      0.00000
      0.01027      0.01027      0.00000
      0.01283      0.01283      0.00000
     -0.01607      0.03236     -0.03226
     -0.01607      0.03236      0.03226
      0.01629      0.04210      0.01068
      0.01629      0.04210     -0.01068
      0.03998      0.01710     -0.00372
      0.03998      0.01710      0.00372
      0.02351      0.00535     -0.02636
      0.02351      0.00535      0.02636
      0.03236     -0.01607     -0.03226
      0.03236     -0.01607      0.03226
      0.01710      0.03998     -0.00372
      0.01710      0.03998      0.00372
      0.04210      0.01629      0.01068
      0.04210      0.01629     -0.01068
      0.00535      0.02351     -0.02636
      0.00535      0.02351      0.02636

 NEB: forces: par spring, perp REAL, dneb     0.026345    0.330024    0.000000
 NEB: distance to prev, next image, angle between     0.772317    0.777586  160.398226
 NEB: projections on to tangent (spring, REAL)     0.026345    0.298683

  FORCES: max atom, RMS     0.124384    0.059463
  FORCE total and by dimension    0.331074    0.106762
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.142E-01   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.8619
 eigenvalue spectrum of G is  4.8619


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


    WAVPRE:  cpu time    0.33: real time    0.33
    FEWALD:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.22: real time    0.22
     LOOP+:  cpu time   37.92: real time   37.93
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.63: real time    3.63
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.42
    MIXING:  cpu time    0.02: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.19: real time    5.19

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1034153E-01  (-0.1263722E-01)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9963148 magnetization 

 Broyden mixing:
  rms(total) = 0.18751E-01    rms(broyden)= 0.18751E-01
  rms(prec ) = 0.49093E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2247.83420576
  -1/2 Hartree   DENC   =       -30.79037803
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47875985
  PAW double counting   =      1104.08415438     -113.88207084
  entropy T*S    EENTRO =        -0.01135232
  eigenvalues    EBANDS =       343.95345574
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.60723044 eV

  energy without entropy =      -99.59587812  energy(sigma->0) =      -99.60344633


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.94: real time    3.94
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.41
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.50

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.2283576E-02  (-0.1778681E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9963042 magnetization 

 Broyden mixing:
  rms(total) = 0.49618E-02    rms(broyden)= 0.49617E-02
  rms(prec ) = 0.12592E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0096
  1.0096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2247.83420576
  -1/2 Hartree   DENC   =       -30.80066300
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47681067
  PAW double counting   =      1104.10453774     -113.90354011
  entropy T*S    EENTRO =        -0.01539610
  eigenvalues    EBANDS =       343.96920480
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.60494686 eV

  energy without entropy =      -99.58955076  energy(sigma->0) =      -99.59981483


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.78: real time    3.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.41
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.34: real time    5.34

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.1109129E-03  (-0.9677759E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9962267 magnetization 

 Broyden mixing:
  rms(total) = 0.26192E-02    rms(broyden)= 0.26192E-02
  rms(prec ) = 0.44773E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2477
  0.8596  1.6357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2247.83420576
  -1/2 Hartree   DENC   =       -30.79140001
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47644430
  PAW double counting   =      1104.10496262     -113.90400791
  entropy T*S    EENTRO =        -0.01548236
  eigenvalues    EBANDS =       343.95981554
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.60483595 eV

  energy without entropy =      -99.58935358  energy(sigma->0) =      -99.59967516


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.01: real time    3.01
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.13: real time    4.13

 eigenvalue-minimisations  :   104
 total energy-change (2. order) : 0.1116887E-04  (-0.1015594E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9962267 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2247.83420576
  -1/2 Hartree   DENC   =       -30.79467600
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47595579
  PAW double counting   =      1104.10851813     -113.90773181
  entropy T*S    EENTRO =        -0.01555278
  eigenvalues    EBANDS =       343.96285300
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.60482478 eV

  energy without entropy =      -99.58927200  energy(sigma->0) =      -99.59964052


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.5919       2 -72.8343       3 -72.4769       4 -72.8343       5 -72.4769
       6 -72.6199       7 -72.5493       8 -72.9408       9 -72.6704      10 -72.8178
      11 -72.2278      12 -72.8178      13 -72.2278      14 -72.3236      15 -72.4577
      16 -72.6691      17 -72.6691      18 -72.8047      19 -72.8047      20 -72.7216
      21 -72.7216      22 -72.6150      23 -72.6150      24 -72.6691      25 -72.6691
      26 -72.7216      27 -72.7216      28 -72.8047      29 -72.8047      30 -72.6150
      31 -72.6150
 
 
 
 E-fermi :   8.2012     XC(G=0): -10.1709     alpha+bet :-14.9207
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2450      2.00000
      2      -1.1712      2.00000
      3      -1.0112      2.00000
      4      -0.9928      2.00000
      5      -0.9470      2.00000
      6      -0.8662      2.00000
      7      -0.6040      2.00000
      8       1.0627      2.00000
      9       1.1161      2.00000
     10       1.2138      2.00000
     11       1.2433      2.00000
     12       1.2633      2.00000
     13       1.2734      2.00000
     14       1.2965      2.00000
     15       1.3251      2.00000
     16       1.4507      2.00000
     17       1.4901      2.00000
     18       1.5423      2.00000
     19       2.2384      2.00000
     20       3.3080      2.00000
     21       3.4781      2.00000
     22       3.5157      2.00000
     23       3.5339      2.00000
     24       3.6289      2.00000
     25       3.6586      2.00000
     26       3.7795      2.00000
     27       4.4191      2.00000
     28       5.1685      2.00000
     29       5.1839      2.00000
     30       5.1860      2.00000
     31       6.4512      2.00000
     32       6.5410      2.00000
     33       6.7584      2.00000
     34       6.9844      2.00000
     35       7.0689      2.00000
     36       7.0984      2.00000
     37       7.1789      2.00000
     38       7.2089      2.00000
     39       7.2187      2.00000
     40       7.2764      2.00000
     41       7.3031      2.00000
     42       7.4351      2.00000
     43       7.5883      2.00013
     44       7.5921      2.00014
     45       7.6437      2.00058
     46       7.9807      2.06553
     47       8.2390      0.68667
     48       8.3024      0.25358
     49       8.3495      0.05315
     50       8.3880     -0.03364
     51       8.5685     -0.02615
     52       9.0893      0.00000
     53       9.1881      0.00000
     54       9.2251      0.00000
     55       9.2700      0.00000
     56       9.3259      0.00000
     57       9.3287      0.00000
     58       9.3382      0.00000
     59       9.3830      0.00000
     60       9.3898      0.00000
     61       9.4489      0.00000
     62       9.4687      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
 
 pseudopotential strength for first ion, spin component:           1
  8.444  -0.006   0.000   0.000   0.000   0.000   0.000   0.000
 -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.988   0.000   0.000  -0.027   0.000   0.000
  0.000   0.000   0.000   1.988   0.000   0.000  -0.027   0.000
  0.000   0.000   0.000   0.000   1.988   0.000   0.000  -0.027
  0.000   0.000  -0.027   0.000   0.000  -0.012   0.000   0.000
  0.000   0.000   0.000  -0.027   0.000   0.000  -0.012   0.000
  0.000   0.000   0.000   0.000  -0.027   0.000   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  1.141  -0.574  -0.006   0.000  -0.006  -0.003   0.000  -0.003
 -0.574   0.499  -0.014   0.000  -0.014   0.005   0.000   0.005
 -0.006  -0.014   0.860   0.000  -0.006  -0.168   0.000   0.001
  0.000   0.000   0.000   0.803   0.000   0.000  -0.162   0.000
 -0.006  -0.014  -0.006   0.000   0.860   0.001   0.000  -0.168
 -0.003   0.005  -0.168   0.000   0.001   0.041   0.000   0.000
  0.000   0.000   0.000  -0.162   0.000   0.000   0.040   0.000
 -0.003   0.005   0.001   0.000  -0.168   0.000   0.000   0.041


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.604825 eV

  energy  without entropy=      -99.589272  energy(sigma->0) =      -99.599641
 
    CHARGE:  cpu time    0.41: real time    0.41
    FORLOC:  cpu time    0.27: real time    0.27
    FORNL :  cpu time    1.62: real time    1.62
    STRESS:  cpu time    2.02: real time    2.02
    FORCOR:  cpu time    1.27: real time    1.27
    FORHAR:  cpu time    0.51: real time    0.51
    MIXING:  cpu time    0.03: real time    0.03

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -6.32931    -6.32931    -6.32931
  Ewald    -749.71711  -749.71711  -748.40881    -7.70402     0.00000     0.00000
  Hartree    12.41125    12.41125     5.98032    -1.55180     0.00000     0.00000
  E(xc)    -266.52714  -266.52714  -266.50412     0.05740     0.00000     0.00000
  Local     -10.65092   -10.65092    -1.14115     9.35906     0.00000     0.00000
  n-local   564.15703   564.15703   562.91225    -0.91023     0.00000     0.00000
  augment   -26.69690   -26.69690   -26.34757     0.01966     0.00001     0.00001
  Kinetic   486.00024   486.00024   487.03774     1.91637     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.64714     2.64714     7.19935     1.18643     0.00000     0.00000
  in kB       8.31639     8.31639    22.61784     3.72735     0.00000     0.00000
  external pressure =       13.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.00
  volume of cell :      509.98
      direct lattice vectors                 reciprocal lattice vectors
     7.989461639  0.000000000  0.000000000     0.125164879  0.000000000  0.000000000
     0.000000000  7.989461639  0.000000000     0.000000000  0.125164879  0.000000000
     0.000000000  0.000000000  7.989461639     0.000000000  0.000000000  0.125164879

  length of vectors
     7.989461639  7.989461639  7.989461639     0.125164879  0.125164879  0.125164879


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.450E+00 -.450E+00 0.174E-06   0.640E+00 0.640E+00 0.228E-14   -.196E+00 -.196E+00 0.000E+00   0.256E-03 0.256E-03 0.458E-13
   -.124E+02 0.485E+01 -.269E-07   0.114E+02 -.540E+01 0.222E-15   0.104E+01 0.472E+00 0.000E+00   -.337E-03 0.119E-03 -.493E-13
   -.688E+01 0.150E+01 -.600E-07   0.620E+01 -.106E+01 -.322E-14   0.651E+00 -.418E+00 0.000E+00   -.635E-03 -.108E-02 0.545E-13
   0.485E+01 -.124E+02 -.269E-07   -.540E+01 0.114E+02 0.233E-14   0.472E+00 0.104E+01 0.000E+00   0.119E-03 -.337E-03 0.126E-12
   0.150E+01 -.688E+01 -.600E-07   -.106E+01 0.620E+01 -.128E-14   -.418E+00 0.651E+00 0.000E+00   -.108E-02 -.635E-03 -.301E-13
   0.997E+01 0.997E+01 0.365E-07   -.987E+01 -.987E+01 0.500E-15   -.872E-01 -.872E-01 0.000E+00   0.219E-04 0.219E-04 0.141E-13
   0.858E+01 0.858E+01 0.668E-07   -.686E+01 -.686E+01 -.400E-14   -.169E+01 -.169E+01 0.000E+00   -.306E-03 -.306E-03 0.695E-13
   -.275E+01 -.275E+01 -.134E-06   0.493E+01 0.493E+01 0.649E-14   -.239E+01 -.239E+01 0.000E+00   0.216E-02 0.216E-02 -.403E-13
   -.275E+01 -.275E+01 -.132E-06   0.205E+01 0.205E+01 0.272E-14   0.670E+00 0.670E+00 0.000E+00   -.154E-02 -.154E-02 0.200E-13
   0.573E+01 0.289E+01 -.982E-07   -.464E+01 -.170E+01 -.111E-15   -.107E+01 -.114E+01 0.000E+00   -.677E-03 0.725E-03 0.729E-13
   0.391E+01 0.199E+01 -.924E-07   -.356E+01 -.165E+01 -.611E-15   -.358E+00 -.316E+00 0.000E+00   -.558E-03 0.251E-02 -.215E-13
   0.289E+01 0.573E+01 -.982E-07   -.170E+01 -.464E+01 0.233E-14   -.114E+01 -.107E+01 0.000E+00   0.725E-03 -.677E-03 -.137E-12
   0.199E+01 0.391E+01 -.924E-07   -.165E+01 -.356E+01 -.444E-15   -.316E+00 -.358E+00 0.000E+00   0.251E-02 -.558E-03 0.201E-12
   -.415E+01 -.415E+01 0.229E-06   0.428E+01 0.428E+01 -.333E-15   -.142E+00 -.142E+00 0.000E+00   0.137E-03 0.137E-03 0.981E-13
   -.606E+01 -.606E+01 0.238E-07   0.443E+01 0.443E+01 -.500E-15   0.164E+01 0.164E+01 0.000E+00   0.169E-02 0.169E-02 -.204E-13
   0.252E+01 -.114E+02 0.112E+02   -.207E+01 0.103E+02 -.105E+02   -.477E+00 0.118E+01 -.625E+00   -.201E-02 0.504E-03 -.197E-02
   0.252E+01 -.114E+02 -.112E+02   -.207E+01 0.103E+02 0.105E+02   -.477E+00 0.118E+01 0.625E+00   -.201E-02 0.504E-03 0.197E-02
   0.105E+01 0.110E+02 0.122E+02   -.799E+00 -.106E+02 -.118E+02   -.224E+00 -.384E+00 -.415E+00   -.111E-02 0.385E-03 -.194E-02
   0.105E+01 0.110E+02 -.122E+02   -.799E+00 -.106E+02 0.118E+02   -.224E+00 -.384E+00 0.415E+00   -.111E-02 0.385E-03 0.194E-02
   -.292E+01 -.217E+01 0.885E+01   0.293E+01 0.173E+01 -.832E+01   0.503E-01 0.436E+00 -.519E+00   0.782E-03 0.707E-03 -.105E-02
   -.292E+01 -.217E+01 -.885E+01   0.293E+01 0.173E+01 0.832E+01   0.503E-01 0.436E+00 0.519E+00   0.782E-03 0.707E-03 0.105E-02
   0.923E-01 0.626E+00 0.930E+01   0.182E-01 -.106E+01 -.797E+01   -.125E+00 0.461E+00 -.129E+01   0.164E-02 -.841E-03 -.206E-02
   0.923E-01 0.626E+00 -.930E+01   0.182E-01 -.106E+01 0.797E+01   -.125E+00 0.461E+00 0.129E+01   0.164E-02 -.841E-03 0.206E-02
   -.114E+02 0.252E+01 0.112E+02   0.103E+02 -.207E+01 -.105E+02   0.118E+01 -.477E+00 -.625E+00   0.504E-03 -.201E-02 -.197E-02
   -.114E+02 0.252E+01 -.112E+02   0.103E+02 -.207E+01 0.105E+02   0.118E+01 -.477E+00 0.625E+00   0.504E-03 -.201E-02 0.197E-02
   -.217E+01 -.292E+01 0.885E+01   0.173E+01 0.293E+01 -.832E+01   0.436E+00 0.503E-01 -.519E+00   0.707E-03 0.782E-03 -.105E-02
   -.217E+01 -.292E+01 -.885E+01   0.173E+01 0.293E+01 0.832E+01   0.436E+00 0.503E-01 0.519E+00   0.707E-03 0.782E-03 0.105E-02
   0.110E+02 0.105E+01 0.122E+02   -.106E+02 -.799E+00 -.118E+02   -.384E+00 -.224E+00 -.415E+00   0.385E-03 -.111E-02 -.194E-02
   0.110E+02 0.105E+01 -.122E+02   -.106E+02 -.799E+00 0.118E+02   -.384E+00 -.224E+00 0.415E+00   0.385E-03 -.111E-02 0.194E-02
   0.626E+00 0.923E-01 0.930E+01   -.106E+01 0.182E-01 -.797E+01   0.461E+00 -.125E+00 -.129E+01   -.841E-03 0.164E-02 -.206E-02
   0.626E+00 0.923E-01 -.930E+01   -.106E+01 0.182E-01 0.797E+01   0.461E+00 -.125E+00 0.129E+01   -.841E-03 0.164E-02 0.206E-02
 -----------------------------------------------------------------------------------------------
   0.150E+01 0.150E+01 0.473E-06   -.122E-13 0.365E-14 0.533E-14   -.150E+01 -.150E+01 0.000E+00   0.260E-02 0.260E-02 0.167E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04932      0.04932      3.99473        -0.006213     -0.006213      0.000000
      0.02146      4.01665      0.00000         0.060840     -0.077777      0.000000
      0.00076      4.09042      3.99473        -0.029332      0.021542      0.000000
      4.01665      0.02146      0.00000        -0.077777      0.060840      0.000000
      4.09042      0.00076      3.99473         0.021542     -0.029332      0.000000
      4.06514      4.06514      0.00000         0.010555      0.010555      0.000000
      4.10666      4.10666      3.99473         0.029947      0.029947      0.000000
      0.50458      0.50458      0.00000        -0.204054     -0.204054      0.000000
      2.01523      2.01523      3.99473        -0.028929     -0.028929      0.000000
      2.08433      6.10159      0.00000         0.016808      0.054311      0.000000
      2.06545      6.02430      3.99473        -0.010092      0.026910      0.000000
      6.10159      2.08433      0.00000         0.054311      0.016808      0.000000
      6.02430      2.06545      3.99473         0.026910     -0.010092      0.000000
      6.04731      6.04731      0.00000        -0.012151     -0.012151      0.000000
      5.97741      5.97741      3.99473         0.014458      0.014458      0.000000
      2.10010     -0.02562      2.09906        -0.029634      0.031365     -0.019281
      2.10010     -0.02562      5.89040        -0.029634      0.031365      0.019281
      2.05549      4.06558      2.01416         0.030362     -0.023101     -0.025569
      2.05549      4.06558      5.97530         0.030362     -0.023101      0.025569
      6.04977      0.03249      2.00589         0.054980     -0.006002      0.008980
      6.04977      0.03249      5.98357         0.054980     -0.006002     -0.008980
      6.03748      4.03616      2.05923        -0.013312      0.021929      0.039493
      6.03748      4.03616      5.93023        -0.013312      0.021929     -0.039493
     -0.02562      2.10010      2.09906         0.031365     -0.029634     -0.019281
     -0.02562      2.10010      5.89040         0.031365     -0.029634      0.019281
      0.03249      6.04977      2.00589        -0.006002      0.054980      0.008980
      0.03249      6.04977      5.98357        -0.006002      0.054980     -0.008980
      4.06558      2.05549      2.01416        -0.023101      0.030362     -0.025569
      4.06558      2.05549      5.97530        -0.023101      0.030362      0.025569
      4.03616      6.03748      2.05923         0.021929     -0.013312      0.039493
      4.03616      6.03748      5.93023         0.021929     -0.013312     -0.039493
 -----------------------------------------------------------------------------------
    total drift:                                0.000422      0.000422      0.000000
 d Force = 0.7923413E-02[ 0.711E-02, 0.873E-02]  d Energy = 0.7924983E-02-0.157E-05
 d Force = 0.1818314E+00[ 0.165E+00, 0.199E+00]  d Ewald  = 0.1818501E+00-0.187E-04


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


    POTLOK:  cpu time    1.12: real time    1.12


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


 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEB: only prev energy greater

 NEB: Tangent
 ----------------------------------------------
      0.03337      0.03337      0.00000
     -0.01692      0.07451      0.00000
      0.00587      0.00918      0.00000
      0.07451     -0.01692      0.00000
      0.00918      0.00587      0.00000
      0.06841      0.06841      0.00000
      0.03042      0.03042      0.00000
     -0.67812     -0.67812      0.00000
     -0.02982     -0.02982      0.00000
      0.07361      0.01179      0.00000
     -0.00018      0.07259      0.00000
      0.01179      0.07361      0.00000
      0.07259     -0.00018      0.00000
      0.01043      0.01043      0.00000
      0.01186      0.01186      0.00000
     -0.01624      0.03259     -0.03601
     -0.01624      0.03259      0.03601
      0.01660      0.04156      0.00920
      0.01660      0.04156     -0.00920
      0.04101      0.01714     -0.00146
      0.04101      0.01714      0.00146
      0.02301      0.00583     -0.02244
      0.02301      0.00583      0.02244
      0.03259     -0.01624     -0.03601
      0.03259     -0.01624      0.03601
      0.01714      0.04101     -0.00146
      0.01714      0.04101      0.00146
      0.04156      0.01660      0.00920
      0.04156      0.01660     -0.00920
      0.00583      0.02301     -0.02244
      0.00583      0.02301      0.02244

 NEB: forces: par spring, perp REAL, dneb     0.028917    0.274120    0.000000
 NEB: distance to prev, next image, angle between     0.776144    0.781928  158.801965
 NEB: projections on to tangent (spring, REAL)     0.028917    0.285802

  FORCES: max atom, RMS     0.116801    0.049507
  FORCE total and by dimension    0.275641    0.096918
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.103E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   6.5189
 eigenvalue spectrum of G is  6.5189  6.5189


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


    WAVPRE:  cpu time    0.33: real time    0.33
    FEWALD:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.22: real time    0.22
     LOOP+:  cpu time   30.50: real time   30.51
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.63: real time    3.63
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.41
    MIXING:  cpu time    0.02: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.19: real time    5.19

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2168500E-01  (-0.5269734E-01)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9966371 magnetization 

 Broyden mixing:
  rms(total) = 0.35977E-01    rms(broyden)= 0.35976E-01
  rms(prec ) = 0.94898E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.33908588
  -1/2 Hartree   DENC   =       -30.38897265
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.48981062
  PAW double counting   =      1104.11114389     -113.91047262
  entropy T*S    EENTRO =         0.00591992
  eigenvalues    EBANDS =       344.03283077
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.62652095 eV

  energy without entropy =      -99.63244087  energy(sigma->0) =      -99.62849425


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




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


    POTLOK:  cpu time    1.04: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.94: real time    3.94
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.41
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.50

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.8884545E-02  (-0.6863400E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9966449 magnetization 

 Broyden mixing:
  rms(total) = 0.93851E-02    rms(broyden)= 0.93850E-02
  rms(prec ) = 0.22986E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0380
  1.0380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.33908588
  -1/2 Hartree   DENC   =       -30.39650084
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.48598768
  PAW double counting   =      1104.14930560     -113.95067989
  entropy T*S    EENTRO =        -0.00240730
  eigenvalues    EBANDS =       344.05579335
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.61763640 eV

  energy without entropy =      -99.61522910  energy(sigma->0) =      -99.61683397


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.78: real time    3.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.41
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.34: real time    5.34

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.3667060E-03  (-0.3577802E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9964867 magnetization 

 Broyden mixing:
  rms(total) = 0.49171E-02    rms(broyden)= 0.49171E-02
  rms(prec ) = 0.86785E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2407
  0.8811  1.6003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.33908588
  -1/2 Hartree   DENC   =       -30.38484180
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.48502201
  PAW double counting   =      1104.15181368     -113.95338542
  entropy T*S    EENTRO =        -0.00260806
  eigenvalues    EBANDS =       344.04393356
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.61726970 eV

  energy without entropy =      -99.61466163  energy(sigma->0) =      -99.61640034


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.94: real time    3.94
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.06: real time    5.06

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.4477534E-04  (-0.4217586E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9964867 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.33908588
  -1/2 Hartree   DENC   =       -30.39291417
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.48409322
  PAW double counting   =      1104.15894921     -113.96087257
  entropy T*S    EENTRO =        -0.00279481
  eigenvalues    EBANDS =       344.05166029
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.61722492 eV

  energy without entropy =      -99.61443011  energy(sigma->0) =      -99.61629332


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.5851       2 -72.8341       3 -72.4735       4 -72.8341       5 -72.4735
       6 -72.6310       7 -72.5389       8 -72.9291       9 -72.6629      10 -72.8125
      11 -72.2325      12 -72.8125      13 -72.2325      14 -72.3407      15 -72.4304
      16 -72.6671      17 -72.6671      18 -72.8076      19 -72.8076      20 -72.7194
      21 -72.7194      22 -72.6153      23 -72.6153      24 -72.6671      25 -72.6671
      26 -72.7194      27 -72.7194      28 -72.8076      29 -72.8076      30 -72.6153
      31 -72.6153
 
 
 
 E-fermi :   8.1957     XC(G=0): -10.1713     alpha+bet :-14.9207
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2432      2.00000
      2      -1.1635      2.00000
      3      -1.0195      2.00000
      4      -0.9897      2.00000
      5      -0.9221      2.00000
      6      -0.8637      2.00000
      7      -0.6214      2.00000
      8       1.0772      2.00000
      9       1.1229      2.00000
     10       1.2178      2.00000
     11       1.2532      2.00000
     12       1.2599      2.00000
     13       1.2726      2.00000
     14       1.3087      2.00000
     15       1.3262      2.00000
     16       1.4563      2.00000
     17       1.4898      2.00000
     18       1.5269      2.00000
     19       2.2257      2.00000
     20       3.3100      2.00000
     21       3.4872      2.00000
     22       3.5146      2.00000
     23       3.5347      2.00000
     24       3.6338      2.00000
     25       3.6593      2.00000
     26       3.7731      2.00000
     27       4.4149      2.00000
     28       5.1712      2.00000
     29       5.1823      2.00000
     30       5.1858      2.00000
     31       6.4527      2.00000
     32       6.5422      2.00000
     33       6.7564      2.00000
     34       6.9962      2.00000
     35       7.0758      2.00000
     36       7.0872      2.00000
     37       7.2056      2.00000
     38       7.2105      2.00000
     39       7.2445      2.00000
     40       7.2702      2.00000
     41       7.3048      2.00000
     42       7.4274      2.00000
     43       7.5736      2.00010
     44       7.5835      2.00013
     45       7.6301      2.00047
     46       7.9837      2.06061
     47       8.2174      0.81780
     48       8.3107      0.18297
     49       8.3518      0.03027
     50       8.4155     -0.06517
     51       8.5602     -0.02718
     52       9.1037      0.00000
     53       9.1672      0.00000
     54       9.2368      0.00000
     55       9.2730      0.00000
     56       9.3241      0.00000
     57       9.3254      0.00000
     58       9.3306      0.00000
     59       9.3879      0.00000
     60       9.4052      0.00000
     61       9.4526      0.00000
     62       9.4597      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
 
 pseudopotential strength for first ion, spin component:           1
  8.444  -0.006   0.000   0.000   0.000   0.000   0.000   0.000
 -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.988   0.000   0.000  -0.027   0.000   0.000
  0.000   0.000   0.000   1.989   0.000   0.000  -0.027   0.000
  0.000   0.000   0.000   0.000   1.988   0.000   0.000  -0.027
  0.000   0.000  -0.027   0.000   0.000  -0.012   0.000   0.000
  0.000   0.000   0.000  -0.027   0.000   0.000  -0.012   0.000
  0.000   0.000   0.000   0.000  -0.027   0.000   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  1.141  -0.574  -0.007   0.000  -0.007  -0.003   0.000  -0.003
 -0.574   0.499  -0.014   0.000  -0.014   0.005   0.000   0.005
 -0.007  -0.014   0.862   0.000  -0.006  -0.169   0.000   0.001
  0.000   0.000   0.000   0.806   0.000   0.000  -0.164   0.000
 -0.007  -0.014  -0.006   0.000   0.862   0.001   0.000  -0.169
 -0.003   0.005  -0.169   0.000   0.001   0.041   0.000   0.000
  0.000   0.000   0.000  -0.164   0.000   0.000   0.041   0.000
 -0.003   0.005   0.001   0.000  -0.169   0.000   0.000   0.041


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.617225 eV

  energy  without entropy=      -99.614430  energy(sigma->0) =      -99.616293
 
    CHARGE:  cpu time    0.41: real time    0.41
    FORLOC:  cpu time    0.27: real time    0.27
    FORNL :  cpu time    1.62: real time    1.62
    STRESS:  cpu time    2.03: real time    2.03
    FORCOR:  cpu time    1.27: real time    1.27
    FORHAR:  cpu time    0.51: real time    0.51
    MIXING:  cpu time    0.03: real time    0.03

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -6.32931    -6.32931    -6.32931
  Ewald    -749.55276  -749.55276  -749.24230    -7.87451     0.00000     0.00000
  Hartree    12.49274    12.49274     5.42332    -1.96413     0.00000     0.00000
  E(xc)    -266.53667  -266.53667  -266.48544     0.04808     0.00000     0.00000
  Local     -11.11251   -11.11251     0.61036     9.99501     0.00000     0.00000
  n-local   564.44666   564.44666   562.74993    -0.80462     0.00000     0.00000
  augment   -26.71846   -26.71846   -26.32184     0.01261     0.00000     0.00001
  Kinetic   485.79690   485.79691   487.27791     2.03711    -0.00001    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.48659     2.48659     7.68263     1.44954     0.00000     0.00000
  in kB       7.81200     7.81200    24.13615     4.55395     0.00000     0.00000
  external pressure =       13.25 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.00
  volume of cell :      509.98
      direct lattice vectors                 reciprocal lattice vectors
     7.989461639  0.000000000  0.000000000     0.125164879  0.000000000  0.000000000
     0.000000000  7.989461639  0.000000000     0.000000000  0.125164879  0.000000000
     0.000000000  0.000000000  7.989461639     0.000000000  0.000000000  0.125164879

  length of vectors
     7.989461639  7.989461639  7.989461639     0.125164879  0.125164879  0.125164879


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.560E+00 -.560E+00 0.135E-06   0.727E+00 0.727E+00 0.289E-14   -.171E+00 -.171E+00 0.000E+00   0.224E-04 0.224E-04 -.126E-12
   -.119E+02 0.388E+01 0.437E-07   0.111E+02 -.473E+01 0.305E-14   0.903E+00 0.791E+00 0.000E+00   -.165E-02 0.535E-03 0.135E-12
   -.749E+01 0.175E+01 -.476E-07   0.668E+01 -.123E+01 -.167E-14   0.799E+00 -.522E+00 0.000E+00   -.204E-02 -.830E-03 -.126E-12
   0.388E+01 -.119E+02 0.437E-07   -.473E+01 0.111E+02 0.266E-14   0.791E+00 0.903E+00 0.000E+00   0.535E-03 -.165E-02 0.629E-13
   0.175E+01 -.749E+01 -.476E-07   -.123E+01 0.668E+01 0.555E-16   -.522E+00 0.799E+00 0.000E+00   -.830E-03 -.204E-02 -.130E-12
   0.957E+01 0.957E+01 0.694E-07   -.952E+01 -.952E+01 -.333E-15   -.365E-01 -.365E-01 0.000E+00   -.226E-04 -.226E-04 0.185E-12
   0.929E+01 0.929E+01 0.110E-06   -.741E+01 -.741E+01 -.777E-15   -.186E+01 -.186E+01 0.000E+00   0.536E-03 0.536E-03 -.201E-12
   -.261E+01 -.261E+01 -.126E-06   0.480E+01 0.480E+01 0.339E-14   -.238E+01 -.238E+01 0.000E+00   0.428E-02 0.428E-02 0.716E-13
   -.312E+01 -.312E+01 -.112E-06   0.237E+01 0.237E+01 -.144E-14   0.755E+00 0.755E+00 0.000E+00   -.450E-02 -.450E-02 -.593E-13
   0.557E+01 0.352E+01 -.647E-07   -.452E+01 -.212E+01 0.000E+00   -.107E+01 -.137E+01 0.000E+00   -.167E-02 0.257E-02 0.582E-13
   0.397E+01 0.222E+01 -.104E-06   -.361E+01 -.188E+01 0.611E-15   -.357E+00 -.324E+00 0.000E+00   -.255E-02 0.595E-02 -.754E-13
   0.352E+01 0.557E+01 -.647E-07   -.212E+01 -.452E+01 -.150E-14   -.137E+01 -.107E+01 0.000E+00   0.257E-02 -.167E-02 0.204E-12
   0.222E+01 0.397E+01 -.104E-06   -.188E+01 -.361E+01 -.944E-15   -.324E+00 -.357E+00 0.000E+00   0.595E-02 -.255E-02 -.256E-12
   -.399E+01 -.399E+01 0.216E-06   0.410E+01 0.410E+01 0.416E-14   -.119E+00 -.119E+00 0.000E+00   0.124E-02 0.124E-02 0.143E-12
   -.636E+01 -.636E+01 0.276E-07   0.464E+01 0.464E+01 0.333E-15   0.173E+01 0.173E+01 0.000E+00   0.407E-02 0.407E-02 -.206E-12
   0.209E+01 -.111E+02 0.109E+02   -.169E+01 0.100E+02 -.103E+02   -.417E+00 0.112E+01 -.592E+00   -.495E-02 0.690E-03 -.365E-02
   0.209E+01 -.111E+02 -.109E+02   -.169E+01 0.100E+02 0.103E+02   -.417E+00 0.112E+01 0.592E+00   -.495E-02 0.690E-03 0.365E-02
   0.136E+01 0.105E+02 0.119E+02   -.106E+01 -.102E+02 -.116E+02   -.292E+00 -.240E+00 -.324E+00   -.305E-02 0.816E-03 -.400E-02
   0.136E+01 0.105E+02 -.119E+02   -.106E+01 -.102E+02 0.116E+02   -.292E+00 -.240E+00 0.324E+00   -.305E-02 0.816E-03 0.400E-02
   -.216E+01 -.238E+01 0.927E+01   0.232E+01 0.192E+01 -.868E+01   -.141E+00 0.480E+00 -.587E+00   0.241E-02 0.572E-03 -.129E-02
   -.216E+01 -.238E+01 -.927E+01   0.232E+01 0.192E+01 0.868E+01   -.141E+00 0.480E+00 0.587E+00   0.241E-02 0.572E-03 0.129E-02
   -.290E+00 0.957E+00 0.102E+02   0.309E+00 -.132E+01 -.863E+01   -.185E-01 0.366E+00 -.149E+01   0.449E-02 -.751E-03 -.377E-02
   -.290E+00 0.957E+00 -.102E+02   0.309E+00 -.132E+01 0.863E+01   -.185E-01 0.366E+00 0.149E+01   0.449E-02 -.751E-03 0.377E-02
   -.111E+02 0.209E+01 0.109E+02   0.100E+02 -.169E+01 -.103E+02   0.112E+01 -.417E+00 -.592E+00   0.690E-03 -.495E-02 -.365E-02
   -.111E+02 0.209E+01 -.109E+02   0.100E+02 -.169E+01 0.103E+02   0.112E+01 -.417E+00 0.592E+00   0.690E-03 -.495E-02 0.365E-02
   -.238E+01 -.216E+01 0.927E+01   0.192E+01 0.232E+01 -.868E+01   0.480E+00 -.141E+00 -.587E+00   0.572E-03 0.241E-02 -.129E-02
   -.238E+01 -.216E+01 -.927E+01   0.192E+01 0.232E+01 0.868E+01   0.480E+00 -.141E+00 0.587E+00   0.572E-03 0.241E-02 0.129E-02
   0.105E+02 0.136E+01 0.119E+02   -.102E+02 -.106E+01 -.116E+02   -.240E+00 -.292E+00 -.324E+00   0.816E-03 -.305E-02 -.400E-02
   0.105E+02 0.136E+01 -.119E+02   -.102E+02 -.106E+01 0.116E+02   -.240E+00 -.292E+00 0.324E+00   0.816E-03 -.305E-02 0.400E-02
   0.957E+00 -.290E+00 0.102E+02   -.132E+01 0.309E+00 -.863E+01   0.366E+00 -.185E-01 -.149E+01   -.751E-03 0.449E-02 -.377E-02
   0.957E+00 -.290E+00 -.102E+02   -.132E+01 0.309E+00 0.863E+01   0.366E+00 -.185E-01 0.149E+01   -.751E-03 0.449E-02 0.377E-02
 -----------------------------------------------------------------------------------------------
   0.151E+01 0.151E+01 0.692E-06   0.244E-14 -.766E-14 0.533E-14   -.152E+01 -.152E+01 -.222E-15   0.638E-02 0.638E-02 -.158E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04723      0.04723      3.99473        -0.004665     -0.004665      0.000000
      0.03304      3.99804      0.00000         0.064712     -0.054027      0.000000
     -0.00537      4.09672      3.99473        -0.015608     -0.002528      0.000000
      3.99804      0.03304      0.00000        -0.054027      0.064712      0.000000
      4.09672     -0.00537      3.99473        -0.002528     -0.015608      0.000000
      4.06351      4.06351      0.00000         0.008585      0.008585      0.000000
      4.11318      4.11318      3.99473         0.025768      0.025768      0.000000
      0.49917      0.49917      0.00000        -0.184228     -0.184228      0.000000
      2.01021      2.01021      3.99473        -0.005348     -0.005348      0.000000
      2.08490      6.11315      0.00000        -0.010569      0.028615      0.000000
      2.06367      6.02391      3.99473        -0.005877      0.026042      0.000000
      6.11315      2.08490      0.00000         0.028615     -0.010569      0.000000
      6.02391      2.06367      3.99473         0.026042     -0.005877      0.000000
      6.04559      6.04559      0.00000        -0.009453     -0.009453      0.000000
      5.97608      5.97608      3.99473         0.015807      0.015807      0.000000
      2.09683     -0.02248      2.09892        -0.021225      0.024069     -0.035203
      2.09683     -0.02248      5.89054        -0.021225      0.024069      0.035203
      2.05989      4.05912      2.00862         0.008543      0.004152     -0.009520
      2.05989      4.05912      5.98084         0.008543      0.004152      0.009520
      6.05801      0.03030      2.00707         0.019985      0.020695      0.004551
      6.05801      0.03030      5.98239         0.019985      0.020695     -0.004551
      6.03357      4.04003      2.06911         0.004964      0.000204      0.028238
      6.03357      4.04003      5.92035         0.004964      0.000204     -0.028238
     -0.02248      2.09683      2.09892         0.024069     -0.021225     -0.035203
     -0.02248      2.09683      5.89054         0.024069     -0.021225      0.035203
      0.03030      6.05801      2.00707         0.020695      0.019985      0.004551
      0.03030      6.05801      5.98239         0.020695      0.019985     -0.004551
      4.05912      2.05989      2.00862         0.004152      0.008543     -0.009520
      4.05912      2.05989      5.98084         0.004152      0.008543      0.009520
      4.04003      6.03357      2.06911         0.000204      0.004964      0.028238
      4.04003      6.03357      5.92035         0.000204      0.004964     -0.028238
 -----------------------------------------------------------------------------------
    total drift:                               -0.000352     -0.000352      0.000001
 d Force = 0.1234441E-01[ 0.908E-02, 0.156E-01]  d Energy = 0.1240014E-01-0.557E-04
 d Force = 0.5047399E+00[ 0.432E+00, 0.577E+00]  d Ewald  = 0.5048801E+00-0.140E-03


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


    POTLOK:  cpu time    1.11: real time    1.11


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


 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEB: only prev energy greater

 NEB: Tangent
 ----------------------------------------------
      0.02585      0.02585      0.00000
     -0.00962      0.07198      0.00000
      0.00028      0.01792      0.00000
      0.07198     -0.00962      0.00000
      0.01792      0.00028      0.00000
      0.06126      0.06126      0.00000
      0.03430      0.03430      0.00000
     -0.67812     -0.67812      0.00000
     -0.03140     -0.03140      0.00000
      0.08122      0.00445      0.00000
     -0.00475      0.07056      0.00000
      0.00445      0.08122      0.00000
      0.07056     -0.00475      0.00000
      0.01249      0.01249      0.00000
      0.01416      0.01416      0.00000
     -0.01535      0.03136     -0.04346
     -0.01535      0.03136      0.04346
      0.01792      0.04116      0.00548
      0.01792      0.04116     -0.00548
      0.04285      0.01829      0.00351
      0.04285      0.01829     -0.00351
      0.02119      0.00730     -0.01269
      0.02119      0.00730      0.01269
      0.03136     -0.01535     -0.04346
      0.03136     -0.01535      0.04346
      0.01829      0.04285      0.00351
      0.01829      0.04285     -0.00351
      0.04116      0.01792      0.00548
      0.04116      0.01792     -0.00548
      0.00730      0.02119     -0.01269
      0.00730      0.02119      0.01269

 NEB: forces: par spring, perp REAL, dneb     0.032537    0.190135    0.000000
 NEB: distance to prev, next image, angle between     0.784118    0.790625  155.499935
 NEB: projections on to tangent (spring, REAL)     0.032537    0.261657

  FORCES: max atom, RMS     0.097214    0.034646
  FORCE total and by dimension    0.192899    0.070519
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.544E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.4962
 eigenvalue spectrum of G is  5.4962


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


    WAVPRE:  cpu time    0.33: real time    0.33
    FEWALD:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.22: real time    0.22
     LOOP+:  cpu time   31.93: real time   31.95
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.63: real time    3.63
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.41
    MIXING:  cpu time    0.02: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.19: real time    5.19

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.5808434E-02  (-0.9401675E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9966102 magnetization 

 Broyden mixing:
  rms(total) = 0.15267E-01    rms(broyden)= 0.15266E-01
  rms(prec ) = 0.39609E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.60712782
  -1/2 Hartree   DENC   =       -30.17351494
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.48935674
  PAW double counting   =      1104.16509650     -113.96727329
  entropy T*S    EENTRO =         0.00506131
  eigenvalues    EBANDS =       344.09211061
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.62307813 eV

  energy without entropy =      -99.62813944  energy(sigma->0) =      -99.62476523


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.82: real time    3.82
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.41
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.38: real time    5.39

 eigenvalue-minimisations  :   146
 total energy-change (2. order) : 0.1495966E-02  (-0.1271821E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9965795 magnetization 

 Broyden mixing:
  rms(total) = 0.39756E-02    rms(broyden)= 0.39756E-02
  rms(prec ) = 0.87941E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0606
  1.0606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.60712782
  -1/2 Hartree   DENC   =       -30.16228497
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.48786403
  PAW double counting   =      1104.18066149     -113.98365595
  entropy T*S    EENTRO =         0.00186980
  eigenvalues    EBANDS =       344.08489308
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.62158216 eV

  energy without entropy =      -99.62345196  energy(sigma->0) =      -99.62220543


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.78: real time    3.78
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.90: real time    4.90

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.4140528E-04  (-0.5396571E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9965795 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.60712782
  -1/2 Hartree   DENC   =       -30.16096344
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.48737731
  PAW double counting   =      1104.18286656     -113.98596350
  entropy T*S    EENTRO =         0.00185985
  eigenvalues    EBANDS =       344.08323866
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.62154076 eV

  energy without entropy =      -99.62340061  energy(sigma->0) =      -99.62216071


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.5842       2 -72.8342       3 -72.4723       4 -72.8342       5 -72.4723
       6 -72.6351       7 -72.5333       8 -72.9210       9 -72.6589      10 -72.8109
      11 -72.2349      12 -72.8109      13 -72.2349      14 -72.3493      15 -72.4237
      16 -72.6666      17 -72.6666      18 -72.8058      19 -72.8058      20 -72.7191
      21 -72.7191      22 -72.6166      23 -72.6166      24 -72.6666      25 -72.6666
      26 -72.7191      27 -72.7191      28 -72.8058      29 -72.8058      30 -72.6166
      31 -72.6166
 
 
 
 E-fermi :   8.1944     XC(G=0): -10.1714     alpha+bet :-14.9207
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2425      2.00000
      2      -1.1619      2.00000
      3      -1.0221      2.00000
      4      -0.9887      2.00000
      5      -0.9148      2.00000
      6      -0.8615      2.00000
      7      -0.6258      2.00000
      8       1.0808      2.00000
      9       1.1246      2.00000
     10       1.2178      2.00000
     11       1.2465      2.00000
     12       1.2588      2.00000
     13       1.2805      2.00000
     14       1.3124      2.00000
     15       1.3276      2.00000
     16       1.4584      2.00000
     17       1.4914      2.00000
     18       1.5250      2.00000
     19       2.2219      2.00000
     20       3.3102      2.00000
     21       3.4898      2.00000
     22       3.5151      2.00000
     23       3.5349      2.00000
     24       3.6345      2.00000
     25       3.6593      2.00000
     26       3.7711      2.00000
     27       4.4122      2.00000
     28       5.1721      2.00000
     29       5.1817      2.00000
     30       5.1868      2.00000
     31       6.4540      2.00000
     32       6.5429      2.00000
     33       6.7558      2.00000
     34       6.9992      2.00000
     35       7.0769      2.00000
     36       7.0825      2.00000
     37       7.2084      2.00000
     38       7.2143      2.00000
     39       7.2588      2.00000
     40       7.2694      2.00000
     41       7.3040      2.00000
     42       7.4272      2.00000
     43       7.5666      2.00008
     44       7.5801      2.00012
     45       7.6276      2.00046
     46       7.9819      2.06093
     47       8.2114      0.85709
     48       8.3154      0.15555
     49       8.3537      0.02174
     50       8.4242     -0.06895
     51       8.5593     -0.02702
     52       9.1088      0.00000
     53       9.1562      0.00000
     54       9.2413      0.00000
     55       9.2734      0.00000
     56       9.3223      0.00000
     57       9.3251      0.00000
     58       9.3281      0.00000
     59       9.3894      0.00000
     60       9.4086      0.00000
     61       9.4509      0.00000
     62       9.4554      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
 
 pseudopotential strength for first ion, spin component:           1
  8.444  -0.006   0.000   0.000   0.000   0.000   0.000   0.000
 -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.988   0.000   0.000  -0.027   0.000   0.000
  0.000   0.000   0.000   1.989   0.000   0.000  -0.027   0.000
  0.000   0.000   0.000   0.000   1.988   0.000   0.000  -0.027
  0.000   0.000  -0.027   0.000   0.000  -0.012   0.000   0.000
  0.000   0.000   0.000  -0.027   0.000   0.000  -0.012   0.000
  0.000   0.000   0.000   0.000  -0.027   0.000   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  1.140  -0.582  -0.007   0.000  -0.007  -0.003   0.000  -0.003
 -0.582   0.510  -0.012   0.000  -0.012   0.005   0.000   0.005
 -0.007  -0.012   0.862   0.000  -0.006  -0.168   0.000   0.001
  0.000   0.000   0.000   0.808   0.000   0.000  -0.164   0.000
 -0.007  -0.012  -0.006   0.000   0.862   0.001   0.000  -0.168
 -0.003   0.005  -0.168   0.000   0.001   0.041   0.000   0.000
  0.000   0.000   0.000  -0.164   0.000   0.000   0.041   0.000
 -0.003   0.005   0.001   0.000  -0.168   0.000   0.000   0.041


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.621541 eV

  energy  without entropy=      -99.623401  energy(sigma->0) =      -99.622161
 
    CHARGE:  cpu time    0.41: real time    0.41
    FORLOC:  cpu time    0.27: real time    0.27
    FORNL :  cpu time    1.62: real time    1.62
    STRESS:  cpu time    2.02: real time    2.03
    FORCOR:  cpu time    1.27: real time    1.27
    FORHAR:  cpu time    0.51: real time    0.51
    MIXING:  cpu time    0.03: real time    0.03

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -6.32931    -6.32931    -6.32931
  Ewald    -749.56460  -749.56460  -749.48667    -7.78619     0.00000     0.00000
  Hartree    12.48802    12.48802     5.20610    -2.06532     0.00000     0.00000
  E(xc)    -266.53797  -266.53797  -266.48207     0.04425     0.00000     0.00000
  Local     -11.15573   -11.15573     1.17170    10.03080     0.00000     0.00000
  n-local   564.52614   564.52614   562.73988    -0.75455     0.00000     0.00000
  augment   -26.72503   -26.72503   -26.31549     0.01016     0.00001     0.00001
  Kinetic   485.76218   485.76218   487.27262     2.04605    -0.00001    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.46370     2.46370     7.77676     1.52520     0.00000     0.00000
  in kB       7.74008     7.74008    24.43187     4.79165     0.00000     0.00000
  external pressure =       13.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.00
  volume of cell :      509.98
      direct lattice vectors                 reciprocal lattice vectors
     7.989461639  0.000000000  0.000000000     0.125164879  0.000000000  0.000000000
     0.000000000  7.989461639  0.000000000     0.000000000  0.125164879  0.000000000
     0.000000000  0.000000000  7.989461639     0.000000000  0.000000000  0.125164879

  length of vectors
     7.989461639  7.989461639  7.989461639     0.125164879  0.125164879  0.125164879


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.626E+00 -.626E+00 0.124E-06   0.765E+00 0.765E+00 -.189E-14   -.151E+00 -.151E+00 0.000E+00   0.194E-02 0.194E-02 0.929E-14
   -.117E+02 0.348E+01 0.101E-06   0.109E+02 -.445E+01 0.333E-15   0.813E+00 0.926E+00 0.000E+00   0.213E-02 -.154E-02 -.133E-13
   -.772E+01 0.182E+01 -.373E-07   0.684E+01 -.128E+01 0.105E-14   0.867E+00 -.545E+00 0.000E+00   0.293E-02 -.172E-02 -.789E-14
   0.348E+01 -.117E+02 0.101E-06   -.445E+01 0.109E+02 0.200E-14   0.926E+00 0.813E+00 0.000E+00   -.154E-02 0.213E-02 0.251E-13
   0.182E+01 -.772E+01 -.373E-07   -.128E+01 0.684E+01 0.339E-14   -.545E+00 0.867E+00 0.000E+00   -.172E-02 0.293E-02 -.496E-13
   0.937E+01 0.937E+01 0.877E-07   -.935E+01 -.935E+01 0.189E-14   -.137E-01 -.137E-01 0.000E+00   -.588E-02 -.588E-02 0.208E-13
   0.954E+01 0.954E+01 0.125E-06   -.759E+01 -.759E+01 -.133E-14   -.192E+01 -.192E+01 0.000E+00   -.584E-02 -.584E-02 -.860E-13
   -.252E+01 -.252E+01 -.114E-06   0.472E+01 0.472E+01 0.233E-14   -.238E+01 -.238E+01 0.000E+00   0.883E-02 0.883E-02 0.298E-13
   -.323E+01 -.323E+01 -.105E-06   0.246E+01 0.246E+01 -.305E-14   0.771E+00 0.771E+00 0.000E+00   0.838E-02 0.838E-02 -.399E-13
   0.537E+01 0.379E+01 -.385E-07   -.437E+01 -.230E+01 0.888E-15   -.102E+01 -.146E+01 0.000E+00   0.426E-02 -.474E-02 0.898E-16
   0.398E+01 0.232E+01 -.106E-06   -.363E+01 -.196E+01 -.516E-14   -.364E+00 -.332E+00 0.000E+00   0.657E-02 -.825E-02 -.387E-13
   0.379E+01 0.537E+01 -.385E-07   -.230E+01 -.437E+01 -.444E-15   -.146E+01 -.102E+01 0.000E+00   -.474E-02 0.426E-02 0.257E-13
   0.232E+01 0.398E+01 -.106E-06   -.196E+01 -.363E+01 -.594E-14   -.332E+00 -.364E+00 0.000E+00   -.825E-02 0.657E-02 0.262E-13
   -.390E+01 -.390E+01 0.209E-06   0.400E+01 0.400E+01 -.699E-14   -.991E-01 -.991E-01 0.000E+00   -.305E-02 -.305E-02 -.335E-13
   -.645E+01 -.645E+01 0.289E-07   0.471E+01 0.471E+01 0.411E-14   0.176E+01 0.176E+01 0.000E+00   -.490E-02 -.490E-02 -.832E-14
   0.190E+01 -.110E+02 0.107E+02   -.153E+01 0.994E+01 -.102E+02   -.392E+00 0.109E+01 -.552E+00   0.242E-02 0.460E-02 -.624E-02
   0.190E+01 -.110E+02 -.107E+02   -.153E+01 0.994E+01 0.102E+02   -.392E+00 0.109E+01 0.552E+00   0.242E-02 0.460E-02 0.624E-02
   0.139E+01 0.103E+02 0.117E+02   -.109E+01 -.101E+02 -.115E+02   -.304E+00 -.199E+00 -.285E+00   0.698E-02 -.300E-02 -.200E-03
   0.139E+01 0.103E+02 -.117E+02   -.109E+01 -.101E+02 0.115E+02   -.304E+00 -.199E+00 0.285E+00   0.698E-02 -.300E-02 0.200E-03
   -.187E+01 -.234E+01 0.941E+01   0.209E+01 0.189E+01 -.880E+01   -.202E+00 0.462E+00 -.609E+00   -.588E-02 0.350E-02 -.228E-02
   -.187E+01 -.234E+01 -.941E+01   0.209E+01 0.189E+01 0.880E+01   -.202E+00 0.462E+00 0.609E+00   -.588E-02 0.350E-02 0.228E-02
   -.390E+00 0.102E+01 0.105E+02   0.392E+00 -.136E+01 -.892E+01   0.147E-01 0.341E+00 -.158E+01   -.462E-02 -.474E-02 -.673E-03
   -.390E+00 0.102E+01 -.105E+02   0.392E+00 -.136E+01 0.892E+01   0.147E-01 0.341E+00 0.158E+01   -.462E-02 -.474E-02 0.673E-03
   -.110E+02 0.190E+01 0.107E+02   0.994E+01 -.153E+01 -.102E+02   0.109E+01 -.392E+00 -.552E+00   0.460E-02 0.242E-02 -.624E-02
   -.110E+02 0.190E+01 -.107E+02   0.994E+01 -.153E+01 0.102E+02   0.109E+01 -.392E+00 0.552E+00   0.460E-02 0.242E-02 0.624E-02
   -.234E+01 -.187E+01 0.941E+01   0.189E+01 0.209E+01 -.880E+01   0.462E+00 -.202E+00 -.609E+00   0.350E-02 -.588E-02 -.228E-02
   -.234E+01 -.187E+01 -.941E+01   0.189E+01 0.209E+01 0.880E+01   0.462E+00 -.202E+00 0.609E+00   0.350E-02 -.588E-02 0.228E-02
   0.103E+02 0.139E+01 0.117E+02   -.101E+02 -.109E+01 -.115E+02   -.199E+00 -.304E+00 -.285E+00   -.300E-02 0.698E-02 -.200E-03
   0.103E+02 0.139E+01 -.117E+02   -.101E+02 -.109E+01 0.115E+02   -.199E+00 -.304E+00 0.285E+00   -.300E-02 0.698E-02 0.200E-03
   0.102E+01 -.390E+00 0.105E+02   -.136E+01 0.392E+00 -.892E+01   0.341E+00 0.147E-01 -.158E+01   -.474E-02 -.462E-02 -.673E-03
   0.102E+01 -.390E+00 -.105E+02   -.136E+01 0.392E+00 0.892E+01   0.341E+00 0.147E-01 0.158E+01   -.474E-02 -.462E-02 0.673E-03
 -----------------------------------------------------------------------------------------------
   0.152E+01 0.152E+01 0.876E-06   0.822E-14 -.152E-13 0.000E+00   -.152E+01 -.152E+01 0.000E+00   -.237E-02 -.237E-02 -.372E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04616      0.04616      3.99473        -0.009411     -0.009411      0.000000
      0.03972      3.98951      0.00000         0.061152     -0.043878      0.000000
     -0.00773      4.09790      3.99473        -0.009990     -0.005300      0.000000
      3.98951      0.03972      0.00000        -0.043878      0.061152      0.000000
      4.09790     -0.00773      3.99473        -0.005300     -0.009990      0.000000
      4.06278      4.06278      0.00000         0.003911      0.003911      0.000000
      4.11590      4.11590      3.99473         0.015864      0.015864      0.000000
      0.49619      0.49619      0.00000        -0.177740     -0.177740      0.000000
      2.00914      2.00914      3.99473         0.008266      0.008266      0.000000
      2.08327      6.11756      0.00000        -0.020542      0.020438      0.000000
      2.06298      6.02430      3.99473        -0.007965      0.024959      0.000000
      6.11756      2.08327      0.00000         0.020438     -0.020542      0.000000
      6.02430      2.06298      3.99473         0.024959     -0.007965      0.000000
      6.04452      6.04452      0.00000        -0.002002     -0.002002      0.000000
      5.97631      5.97631      3.99473         0.018266      0.018266      0.000000
      2.09512     -0.02083      2.09745        -0.018263      0.021625     -0.039037
      2.09512     -0.02083      5.89202        -0.018263      0.021625      0.039037
      2.06110      4.05737      2.00671         0.004846      0.009895     -0.001440
      2.06110      4.05737      5.98276         0.004846      0.009895      0.001440
      6.06044      0.03083      2.00752         0.012873      0.022709      0.002974
      6.06044      0.03083      5.98194         0.012873      0.022709     -0.002974
      6.03269      4.04079      2.07333         0.011862     -0.003562      0.020887
      6.03269      4.04079      5.91613         0.011862     -0.003562     -0.020887
     -0.02083      2.09512      2.09745         0.021625     -0.018263     -0.039037
     -0.02083      2.09512      5.89202         0.021625     -0.018263      0.039037
      0.03083      6.06044      2.00752         0.022709      0.012873      0.002974
      0.03083      6.06044      5.98194         0.022709      0.012873     -0.002974
      4.05737      2.06110      2.00671         0.009895      0.004846     -0.001440
      4.05737      2.06110      5.98276         0.009895      0.004846      0.001440
      4.04079      6.03269      2.07333        -0.003562      0.011862      0.020887
      4.04079      6.03269      5.91613        -0.003562      0.011862     -0.020887
 -----------------------------------------------------------------------------------
    total drift:                                0.000575      0.000575      0.000001
 d Force = 0.4358650E-02[ 0.397E-02, 0.474E-02]  d Energy = 0.4315838E-02 0.428E-04
 d Force = 0.2680362E+00[ 0.256E+00, 0.280E+00]  d Ewald  = 0.2680419E+00-0.571E-05


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


    POTLOK:  cpu time    1.12: real time    1.12


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


 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEB: only prev energy greater

 NEB: Tangent
 ----------------------------------------------
      0.02213      0.02213      0.00000
     -0.00475      0.07010      0.00000
     -0.00190      0.02096      0.00000
      0.07010     -0.00475      0.00000
      0.02096     -0.00190      0.00000
      0.05676      0.05676      0.00000
      0.03436      0.03436      0.00000
     -0.67848     -0.67848      0.00000
     -0.03037     -0.03037      0.00000
      0.08239      0.00073      0.00000
     -0.00640      0.06905      0.00000
      0.00073      0.08239      0.00000
      0.06905     -0.00640      0.00000
      0.01435      0.01435      0.00000
      0.01761      0.01761      0.00000
     -0.01376      0.02961     -0.04700
     -0.01376      0.02961      0.04700
      0.01789      0.04209      0.00414
      0.01789      0.04209     -0.00414
      0.04236      0.02034      0.00518
      0.04236      0.02034     -0.00518
      0.02086      0.00734     -0.00835
      0.02086      0.00734      0.00835
      0.02961     -0.01376     -0.04700
      0.02961     -0.01376      0.04700
      0.02034      0.04236      0.00518
      0.02034      0.04236     -0.00518
      0.04209      0.01789      0.00414
      0.04209      0.01789     -0.00414
      0.00734      0.02086     -0.00835
      0.00734      0.02086      0.00835

 NEB: forces: par spring, perp REAL, dneb     0.025487    0.174159    0.000000
 NEB: distance to prev, next image, angle between     0.788086    0.793184  154.333801
 NEB: projections on to tangent (spring, REAL)     0.025487    0.252836

  FORCES: max atom, RMS     0.086318    0.031613
  FORCE total and by dimension    0.176015    0.062232
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.433E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   6.5443
 eigenvalue spectrum of G is  6.5443


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


    WAVPRE:  cpu time    0.33: real time    0.33
    FEWALD:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.22: real time    0.22
     LOOP+:  cpu time   25.87: real time   25.88
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.40: real time    3.40
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.41
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    4.96: real time    4.96

 eigenvalue-minimisations  :   124
 total energy-change (2. order) :-0.7830965E-02  (-0.1651753E-01)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9967258 magnetization 

 Broyden mixing:
  rms(total) = 0.19767E-01    rms(broyden)= 0.19767E-01
  rms(prec ) = 0.51464E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.02897577
  -1/2 Hartree   DENC   =       -29.80967514
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.49522886
  PAW double counting   =      1104.18579359     -113.98901696
  entropy T*S    EENTRO =         0.01121338
  eigenvalues    EBANDS =       344.14455039
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.62941313 eV

  energy without entropy =      -99.64062651  energy(sigma->0) =      -99.63315092


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.94: real time    3.94
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.41
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.50

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.2538773E-02  (-0.2169312E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9966939 magnetization 

 Broyden mixing:
  rms(total) = 0.51339E-02    rms(broyden)= 0.51338E-02
  rms(prec ) = 0.10696E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0818
  1.0818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.02897577
  -1/2 Hartree   DENC   =       -29.78037753
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.49373774
  PAW double counting   =      1104.20119658     -114.00524276
  entropy T*S    EENTRO =         0.00719401
  eigenvalues    EBANDS =       344.12114261
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.62687436 eV

  energy without entropy =      -99.63406837  energy(sigma->0) =      -99.62927236


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.78: real time    3.78
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.90: real time    4.90

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.5356313E-04  (-0.8459660E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9966939 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.02897577
  -1/2 Hartree   DENC   =       -29.78226457
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.49314007
  PAW double counting   =      1104.20325719     -114.00739994
  entropy T*S    EENTRO =         0.00719272
  eigenvalues    EBANDS =       344.12258341
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.62682079 eV

  energy without entropy =      -99.63401352  energy(sigma->0) =      -99.62921837


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.5792       2 -72.8337       3 -72.4720       4 -72.8337       5 -72.4720
       6 -72.6412       7 -72.5296       8 -72.9086       9 -72.6548      10 -72.8100
      11 -72.2390      12 -72.8100      13 -72.2390      14 -72.3600      15 -72.4197
      16 -72.6650      17 -72.6650      18 -72.8035      19 -72.8035      20 -72.7180
      21 -72.7180      22 -72.6195      23 -72.6195      24 -72.6650      25 -72.6650
      26 -72.7180      27 -72.7180      28 -72.8035      29 -72.8035      30 -72.6195
      31 -72.6195
 
 
 
 E-fermi :   8.1949     XC(G=0): -10.1717     alpha+bet :-14.9207
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2414      2.00000
      2      -1.1602      2.00000
      3      -1.0224      2.00000
      4      -0.9875      2.00000
      5      -0.9089      2.00000
      6      -0.8589      2.00000
      7      -0.6303      2.00000
      8       1.0840      2.00000
      9       1.1266      2.00000
     10       1.2164      2.00000
     11       1.2404      2.00000
     12       1.2595      2.00000
     13       1.2868      2.00000
     14       1.3161      2.00000
     15       1.3305      2.00000
     16       1.4603      2.00000
     17       1.4937      2.00000
     18       1.5244      2.00000
     19       2.2174      2.00000
     20       3.3102      2.00000
     21       3.4928      2.00000
     22       3.5153      2.00000
     23       3.5354      2.00000
     24       3.6350      2.00000
     25       3.6590      2.00000
     26       3.7688      2.00000
     27       4.4078      2.00000
     28       5.1733      2.00000
     29       5.1816      2.00000
     30       5.1881      2.00000
     31       6.4561      2.00000
     32       6.5440      2.00000
     33       6.7552      2.00000
     34       7.0023      2.00000
     35       7.0773      2.00000
     36       7.0773      2.00000
     37       7.2090      2.00000
     38       7.2228      2.00000
     39       7.2703      2.00000
     40       7.2761      2.00000
     41       7.3018      2.00000
     42       7.4268      2.00000
     43       7.5587      2.00007
     44       7.5746      2.00010
     45       7.6253      2.00043
     46       7.9783      2.06344
     47       8.2074      0.89411
     48       8.3233      0.12372
     49       8.3565      0.01587
     50       8.4307     -0.07023
     51       8.5585     -0.02750
     52       9.1149      0.00000
     53       9.1419      0.00000
     54       9.2460      0.00000
     55       9.2734      0.00000
     56       9.3202      0.00000
     57       9.3254      0.00000
     58       9.3256      0.00000
     59       9.3903      0.00000
     60       9.4108      0.00000
     61       9.4439      0.00000
     62       9.4599      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
 
 pseudopotential strength for first ion, spin component:           1
  8.444  -0.006   0.000   0.000   0.000   0.000   0.000   0.000
 -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.988   0.000   0.000  -0.027   0.000   0.000
  0.000   0.000   0.000   1.989   0.000   0.000  -0.027   0.000
  0.000   0.000   0.000   0.000   1.988   0.000   0.000  -0.027
  0.000   0.000  -0.027   0.000   0.000  -0.012   0.000   0.000
  0.000   0.000   0.000  -0.027   0.000   0.000  -0.012   0.000
  0.000   0.000   0.000   0.000  -0.027   0.000   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  1.140  -0.583  -0.008   0.000  -0.008  -0.003   0.000  -0.003
 -0.583   0.512  -0.012   0.000  -0.012   0.005   0.000   0.005
 -0.008  -0.012   0.863   0.000  -0.006  -0.168   0.000   0.001
  0.000   0.000   0.000   0.810   0.000   0.000  -0.164   0.000
 -0.008  -0.012  -0.006   0.000   0.863   0.001   0.000  -0.168
 -0.003   0.005  -0.168   0.000   0.001   0.041   0.000   0.000
  0.000   0.000   0.000  -0.164   0.000   0.000   0.041   0.000
 -0.003   0.005   0.001   0.000  -0.168   0.000   0.000   0.041


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.626821 eV

  energy  without entropy=      -99.634014  energy(sigma->0) =      -99.629218
 
    CHARGE:  cpu time    0.41: real time    0.41
    FORLOC:  cpu time    0.27: real time    0.27
    FORNL :  cpu time    1.62: real time    1.62
    STRESS:  cpu time    2.02: real time    2.02
    FORCOR:  cpu time    1.27: real time    1.27
    FORHAR:  cpu time    0.51: real time    0.51
    MIXING:  cpu time    0.03: real time    0.03

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -6.32931    -6.32931    -6.32931
  Ewald    -749.65189  -749.65189  -749.73393    -7.54649     0.00000     0.00000
  Hartree    12.45711    12.45711     4.89953    -2.12438     0.00000     0.00000
  E(xc)    -266.53344  -266.53344  -266.48047     0.03890     0.00000     0.00000
  Local     -11.06774   -11.06774     1.77394     9.86775     0.00000     0.00000
  n-local   564.56829   564.56829   562.80815    -0.68800     0.00000     0.00000
  augment   -26.72927   -26.72927   -26.31574     0.00709     0.00000     0.00000
  Kinetic   485.76156   485.76156   487.16598     2.04181    -0.00002    -0.00002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.47531     2.47531     7.78815     1.59668     0.00000     0.00000
  in kB       7.77656     7.77656    24.46765     5.01621     0.00000     0.00000
  external pressure =       13.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.00
  volume of cell :      509.98
      direct lattice vectors                 reciprocal lattice vectors
     7.989461639  0.000000000  0.000000000     0.125164879  0.000000000  0.000000000
     0.000000000  7.989461639  0.000000000     0.000000000  0.125164879  0.000000000
     0.000000000  0.000000000  7.989461639     0.000000000  0.000000000  0.125164879

  length of vectors
     7.989461639  7.989461639  7.989461639     0.125164879  0.125164879  0.125164879


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.763E+00 -.763E+00 0.110E-06   0.851E+00 0.851E+00 0.999E-15   -.104E+00 -.104E+00 0.000E+00   0.348E-02 0.348E-02 0.232E-13
   -.112E+02 0.297E+01 0.159E-06   0.106E+02 -.409E+01 0.294E-14   0.681E+00 0.109E+01 0.000E+00   0.388E-02 -.237E-02 0.116E-13
   -.795E+01 0.190E+01 -.232E-07   0.700E+01 -.134E+01 -.833E-15   0.949E+00 -.566E+00 0.000E+00   0.457E-02 -.190E-02 -.122E-13
   0.297E+01 -.112E+02 0.159E-06   -.409E+01 0.106E+02 0.161E-14   0.109E+01 0.681E+00 0.000E+00   -.237E-02 0.388E-02 -.617E-13
   0.190E+01 -.795E+01 -.232E-07   -.134E+01 0.700E+01 0.500E-15   -.566E+00 0.949E+00 0.000E+00   -.190E-02 0.457E-02 0.130E-12
   0.908E+01 0.908E+01 0.114E-06   -.909E+01 -.909E+01 0.405E-14   0.199E-01 0.199E-01 0.000E+00   -.957E-02 -.957E-02 0.448E-13
   0.973E+01 0.973E+01 0.138E-06   -.774E+01 -.774E+01 -.167E-14   -.198E+01 -.198E+01 0.000E+00   -.721E-02 -.721E-02 -.124E-13
   -.238E+01 -.238E+01 -.917E-07   0.459E+01 0.459E+01 0.455E-14   -.239E+01 -.239E+01 0.000E+00   0.113E-01 0.113E-01 0.118E-13
   -.325E+01 -.325E+01 -.105E-06   0.250E+01 0.250E+01 0.777E-15   0.759E+00 0.759E+00 0.000E+00   0.102E-01 0.102E-01 0.255E-13
   0.500E+01 0.412E+01 0.224E-08   -.410E+01 -.255E+01 -.450E-14   -.931E+00 -.156E+01 0.000E+00   0.595E-02 -.686E-02 0.413E-13
   0.398E+01 0.239E+01 -.107E-06   -.363E+01 -.202E+01 0.178E-14   -.368E+00 -.338E+00 0.000E+00   0.840E-02 -.116E-01 0.197E-13
   0.412E+01 0.500E+01 0.224E-08   -.255E+01 -.410E+01 -.222E-14   -.156E+01 -.931E+00 0.000E+00   -.686E-02 0.595E-02 0.150E-14
   0.239E+01 0.398E+01 -.107E-06   -.202E+01 -.363E+01 -.350E-14   -.338E+00 -.368E+00 0.000E+00   -.116E-01 0.840E-02 -.724E-13
   -.375E+01 -.375E+01 0.199E-06   0.384E+01 0.384E+01 -.777E-15   -.797E-01 -.797E-01 0.000E+00   -.290E-02 -.290E-02 -.641E-13
   -.650E+01 -.650E+01 0.305E-07   0.475E+01 0.475E+01 -.150E-14   0.178E+01 0.178E+01 0.000E+00   -.718E-02 -.718E-02 0.131E-12
   0.168E+01 -.109E+02 0.104E+02   -.134E+01 0.984E+01 -.998E+01   -.359E+00 0.107E+01 -.478E+00   0.271E-02 0.727E-02 -.824E-02
   0.168E+01 -.109E+02 -.104E+02   -.134E+01 0.984E+01 0.998E+01   -.359E+00 0.107E+01 0.478E+00   0.271E-02 0.727E-02 0.824E-02
   0.139E+01 0.101E+02 0.116E+02   -.108E+01 -.989E+01 -.113E+02   -.307E+00 -.157E+00 -.244E+00   0.100E-01 -.519E-02 -.158E-02
   0.139E+01 0.101E+02 -.116E+02   -.108E+01 -.989E+01 0.113E+02   -.307E+00 -.157E+00 0.244E+00   0.100E-01 -.519E-02 0.158E-02
   -.153E+01 -.219E+01 0.955E+01   0.181E+01 0.178E+01 -.892E+01   -.265E+00 0.422E+00 -.629E+00   -.699E-02 0.453E-02 -.358E-02
   -.153E+01 -.219E+01 -.955E+01   0.181E+01 0.178E+01 0.892E+01   -.265E+00 0.422E+00 0.629E+00   -.699E-02 0.453E-02 0.358E-02
   -.468E+00 0.103E+01 0.110E+02   0.450E+00 -.135E+01 -.929E+01   0.388E-01 0.320E+00 -.168E+01   -.722E-02 -.646E-02 -.726E-03
   -.468E+00 0.103E+01 -.110E+02   0.450E+00 -.135E+01 0.929E+01   0.388E-01 0.320E+00 0.168E+01   -.722E-02 -.646E-02 0.726E-03
   -.109E+02 0.168E+01 0.104E+02   0.984E+01 -.134E+01 -.998E+01   0.107E+01 -.359E+00 -.478E+00   0.727E-02 0.271E-02 -.824E-02
   -.109E+02 0.168E+01 -.104E+02   0.984E+01 -.134E+01 0.998E+01   0.107E+01 -.359E+00 0.478E+00   0.727E-02 0.271E-02 0.824E-02
   -.219E+01 -.153E+01 0.955E+01   0.178E+01 0.181E+01 -.892E+01   0.422E+00 -.265E+00 -.629E+00   0.453E-02 -.699E-02 -.358E-02
   -.219E+01 -.153E+01 -.955E+01   0.178E+01 0.181E+01 0.892E+01   0.422E+00 -.265E+00 0.629E+00   0.453E-02 -.699E-02 0.358E-02
   0.101E+02 0.139E+01 0.116E+02   -.989E+01 -.108E+01 -.113E+02   -.157E+00 -.307E+00 -.244E+00   -.519E-02 0.100E-01 -.158E-02
   0.101E+02 0.139E+01 -.116E+02   -.989E+01 -.108E+01 0.113E+02   -.157E+00 -.307E+00 0.244E+00   -.519E-02 0.100E-01 0.158E-02
   0.103E+01 -.468E+00 0.110E+02   -.135E+01 0.450E+00 -.929E+01   0.320E+00 0.388E-01 -.168E+01   -.646E-02 -.722E-02 -.726E-03
   0.103E+01 -.468E+00 -.110E+02   -.135E+01 0.450E+00 0.929E+01   0.320E+00 0.388E-01 0.168E+01   -.646E-02 -.722E-02 0.726E-03
 -----------------------------------------------------------------------------------------------
   0.152E+01 0.152E+01 0.110E-05   0.215E-13 -.112E-13 -.355E-14   -.152E+01 -.152E+01 0.000E+00   -.447E-02 -.447E-02 0.251E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04413      0.04413      3.99473        -0.013017     -0.013017      0.000000
      0.04957      3.97812      0.00000         0.053887     -0.033058      0.000000
     -0.01037      4.09849      3.99473        -0.003536     -0.005405      0.000000
      3.97812      0.04957      0.00000        -0.033058      0.053887      0.000000
      4.09849     -0.01037      3.99473        -0.005405     -0.003536      0.000000
      4.06140      4.06140      0.00000        -0.003729     -0.003729      0.000000
      4.11868      4.11868      3.99473         0.004393      0.004393      0.000000
      0.49218      0.49218      0.00000        -0.169897     -0.169897      0.000000
      2.00942      2.00942      3.99473         0.021531      0.021531      0.000000
      2.07913      6.12285      0.00000        -0.025777      0.009045      0.000000
      2.06186      6.02512      3.99473        -0.009712      0.022248      0.000000
      6.12285      2.07913      0.00000         0.009045     -0.025777      0.000000
      6.02512      2.06186      3.99473         0.022248     -0.009712      0.000000
      6.04349      6.04349      0.00000         0.006246      0.006246      0.000000
      5.97733      5.97733      3.99473         0.016285      0.016285      0.000000
      2.09271     -0.01846      2.09435        -0.015231      0.021204     -0.040481
      2.09271     -0.01846      5.89511        -0.015231      0.021204      0.040481
      2.06223      4.05580      2.00499         0.006960      0.014197      0.006286
      2.06223      4.05580      5.98447         0.006960      0.014197     -0.006286
      6.06283      0.03235      2.00799         0.008039      0.020505      0.001792
      6.06283      0.03235      5.98147         0.008039      0.020505     -0.001792
      6.03247      4.04115      2.07849         0.013925     -0.004351      0.012161
      6.03247      4.04115      5.91097         0.013925     -0.004351     -0.012161
     -0.01846      2.09271      2.09435         0.021204     -0.015231     -0.040481
     -0.01846      2.09271      5.89511         0.021204     -0.015231      0.040481
      0.03235      6.06283      2.00799         0.020505      0.008039      0.001792
      0.03235      6.06283      5.98147         0.020505      0.008039     -0.001792
      4.05580      2.06223      2.00499         0.014197      0.006960      0.006286
      4.05580      2.06223      5.98447         0.014197      0.006960     -0.006286
      4.04115      6.03247      2.07849        -0.004351      0.013925      0.012161
      4.04115      6.03247      5.91097        -0.004351      0.013925     -0.012161
 -----------------------------------------------------------------------------------
    total drift:                                0.001024      0.001024      0.000001
 d Force = 0.5334475E-02[ 0.487E-02, 0.580E-02]  d Energy = 0.5280035E-02 0.544E-04
 d Force = 0.4218437E+00[ 0.402E+00, 0.442E+00]  d Ewald  = 0.4218480E+00-0.427E-05


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


    POTLOK:  cpu time    1.11: real time    1.12


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


 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEB: only prev energy greater

 NEB: Tangent
 ----------------------------------------------
      0.01728      0.01728      0.00000
      0.00220      0.06722      0.00000
     -0.00456      0.02435      0.00000
      0.06722      0.00220      0.00000
      0.02435     -0.00456      0.00000
      0.05031      0.05031      0.00000
      0.03303      0.03303      0.00000
     -0.67884     -0.67884      0.00000
     -0.02767     -0.02767      0.00000
      0.08210     -0.00458      0.00000
     -0.00844      0.06682      0.00000
     -0.00458      0.08210      0.00000
      0.06682     -0.00844      0.00000
      0.01727      0.01727      0.00000
      0.02337      0.02337      0.00000
     -0.01121      0.02690     -0.05220
     -0.01121      0.02690      0.05220
      0.01749      0.04434      0.00285
      0.01749      0.04434     -0.00285
      0.04057      0.02381      0.00663
      0.04057      0.02381     -0.00663
      0.02067      0.00751     -0.00315
      0.02067      0.00751      0.00315
      0.02690     -0.01121     -0.05220
      0.02690     -0.01121      0.05220
      0.02381      0.04057      0.00663
      0.02381      0.04057     -0.00663
      0.04434      0.01749      0.00285
      0.04434      0.01749     -0.00285
      0.00751      0.02067     -0.00315
      0.00751      0.02067      0.00315

 NEB: forces: par spring, perp REAL, dneb     0.010756    0.158813    0.000000
 NEB: distance to prev, next image, angle between     0.793586    0.795737  153.072244
 NEB: projections on to tangent (spring, REAL)     0.010756    0.242966

  FORCES: max atom, RMS     0.072231    0.028589
  FORCE total and by dimension    0.159176    0.053375
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.316E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   7.2907
 eigenvalue spectrum of G is  7.2907


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


    WAVPRE:  cpu time    0.33: real time    0.33
    FEWALD:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.22: real time    0.22
     LOOP+:  cpu time   30.13: real time   30.15
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.63: real time    3.63
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.41
    MIXING:  cpu time    0.02: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.19: real time    5.19

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.5789160E-02  (-0.1181687E-01)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9967610 magnetization 

 Broyden mixing:
  rms(total) = 0.16730E-01    rms(broyden)= 0.16730E-01
  rms(prec ) = 0.43355E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.44878584
  -1/2 Hartree   DENC   =       -29.43606433
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.50026478
  PAW double counting   =      1104.20573836     -114.00998640
  entropy T*S    EENTRO =         0.01414491
  eigenvalues    EBANDS =       344.19062832
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.63266352 eV

  energy without entropy =      -99.64680843  energy(sigma->0) =      -99.63737849


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.94: real time    3.94
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.41
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.50

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.1777875E-02  (-0.1526414E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9967521 magnetization 

 Broyden mixing:
  rms(total) = 0.45304E-02    rms(broyden)= 0.45303E-02
  rms(prec ) = 0.87320E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1095
  1.1095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.44878584
  -1/2 Hartree   DENC   =       -29.39971862
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.49928282
  PAW double counting   =      1104.21483501     -114.01956211
  entropy T*S    EENTRO =         0.01103703
  eigenvalues    EBANDS =       344.15866548
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.63088564 eV

  energy without entropy =      -99.64192267  energy(sigma->0) =      -99.63456465


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.78: real time    3.78
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.90: real time    4.91

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.2450347E-04  (-0.5755399E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9967521 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.44878584
  -1/2 Hartree   DENC   =       -29.40425554
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.49876710
  PAW double counting   =      1104.21583445     -114.02060048
  entropy T*S    EENTRO =         0.01105387
  eigenvalues    EBANDS =       344.16273326
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.63086114 eV

  energy without entropy =      -99.64191501  energy(sigma->0) =      -99.63454576


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.5749       2 -72.8331       3 -72.4722       4 -72.8331       5 -72.4722
       6 -72.6460       7 -72.5291       8 -72.8973       9 -72.6512      10 -72.8097
      11 -72.2427      12 -72.8097      13 -72.2427      14 -72.3674      15 -72.4202
      16 -72.6633      17 -72.6633      18 -72.8008      19 -72.8008      20 -72.7167
      21 -72.7167      22 -72.6225      23 -72.6225      24 -72.6633      25 -72.6633
      26 -72.7167      27 -72.7167      28 -72.8008      29 -72.8008      30 -72.6225
      31 -72.6225
 
 
 
 E-fermi :   8.1973     XC(G=0): -10.1719     alpha+bet :-14.9207
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2403      2.00000
      2      -1.1581      2.00000
      3      -1.0205      2.00000
      4      -0.9866      2.00000
      5      -0.9065      2.00000
      6      -0.8568      2.00000
      7      -0.6337      2.00000
      8       1.0863      2.00000
      9       1.1284      2.00000
     10       1.2143      2.00000
     11       1.2372      2.00000
     12       1.2619      2.00000
     13       1.2894      2.00000
     14       1.3191      2.00000
     15       1.3342      2.00000
     16       1.4609      2.00000
     17       1.4952      2.00000
     18       1.5245      2.00000
     19       2.2137      2.00000
     20       3.3103      2.00000
     21       3.4951      2.00000
     22       3.5151      2.00000
     23       3.5360      2.00000
     24       3.6349      2.00000
     25       3.6585      2.00000
     26       3.7676      2.00000
     27       4.4033      2.00000
     28       5.1746      2.00000
     29       5.1819      2.00000
     30       5.1892      2.00000
     31       6.4580      2.00000
     32       6.5450      2.00000
     33       6.7548      2.00000
     34       7.0051      2.00000
     35       7.0737      2.00000
     36       7.0777      2.00000
     37       7.2121      2.00000
     38       7.2267      2.00000
     39       7.2726      2.00000
     40       7.2889      2.00000
     41       7.3001      2.00000
     42       7.4254      2.00000
     43       7.5532      2.00005
     44       7.5702      2.00009
     45       7.6232      2.00038
     46       7.9751      2.06626
     47       8.2072      0.91582
     48       8.3317      0.10053
     49       8.3588      0.01591
     50       8.4320     -0.07006
     51       8.5570     -0.02897
     52       9.1200      0.00000
     53       9.1303      0.00000
     54       9.2490      0.00000
     55       9.2736      0.00000
     56       9.3198      0.00000
     57       9.3237      0.00000
     58       9.3265      0.00000
     59       9.3904      0.00000
     60       9.4116      0.00000
     61       9.4378      0.00000
     62       9.4639      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
 
 pseudopotential strength for first ion, spin component:           1
  8.444  -0.006   0.000   0.000   0.000   0.000   0.000   0.000
 -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.988   0.000   0.000  -0.027   0.000   0.000
  0.000   0.000   0.000   1.989   0.000   0.000  -0.027   0.000
  0.000   0.000   0.000   0.000   1.988   0.000   0.000  -0.027
  0.000   0.000  -0.027   0.000   0.000  -0.012   0.000   0.000
  0.000   0.000   0.000  -0.027   0.000   0.000  -0.012   0.000
  0.000   0.000   0.000   0.000  -0.027   0.000   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  1.140  -0.583  -0.009   0.000  -0.009  -0.002   0.000  -0.002
 -0.583   0.513  -0.012   0.000  -0.012   0.004   0.000   0.004
 -0.009  -0.012   0.863   0.000  -0.007  -0.169   0.000   0.001
  0.000   0.000   0.000   0.811   0.000   0.000  -0.164   0.000
 -0.009  -0.012  -0.007   0.000   0.863   0.001   0.000  -0.169
 -0.002   0.004  -0.169   0.000   0.001   0.041   0.000   0.000
  0.000   0.000   0.000  -0.164   0.000   0.000   0.041   0.000
 -0.002   0.004   0.001   0.000  -0.169   0.000   0.000   0.041


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.630861 eV

  energy  without entropy=      -99.641915  energy(sigma->0) =      -99.634546
 
    CHARGE:  cpu time    0.41: real time    0.41
    FORLOC:  cpu time    0.27: real time    0.27
    FORNL :  cpu time    1.62: real time    1.62
    STRESS:  cpu time    2.03: real time    2.03
    FORCOR:  cpu time    1.27: real time    1.27
    FORHAR:  cpu time    0.51: real time    0.51
    MIXING:  cpu time    0.03: real time    0.03

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -6.32931    -6.32931    -6.32931
  Ewald    -749.78207  -749.78207  -749.89337    -7.28458     0.00000     0.00000
  Hartree    12.40802    12.40802     4.61913    -2.12699     0.00000     0.00000
  E(xc)    -266.52427  -266.52427  -266.48282     0.03483     0.00000     0.00000
  Local     -10.86637   -10.86637     2.17641     9.61177     0.00000     0.00000
  n-local   564.54330   564.54330   562.93596    -0.63554     0.00000     0.00000
  augment   -26.72841   -26.72841   -26.32327     0.00428     0.00000     0.00000
  Kinetic   485.79143   485.79143   487.00251     2.04384     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.51231     2.51231     7.70524     1.64761     0.00000     0.00000
  in kB       7.89280     7.89280    24.20718     5.17621     0.00000     0.00000
  external pressure =       13.33 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.00
  volume of cell :      509.98
      direct lattice vectors                 reciprocal lattice vectors
     7.989461639  0.000000000  0.000000000     0.125164879  0.000000000  0.000000000
     0.000000000  7.989461639  0.000000000     0.000000000  0.125164879  0.000000000
     0.000000000  0.000000000  7.989461639     0.000000000  0.000000000  0.125164879

  length of vectors
     7.989461639  7.989461639  7.989461639     0.125164879  0.125164879  0.125164879


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.918E+00 -.918E+00 0.987E-07   0.951E+00 0.951E+00 0.777E-15   -.488E-01 -.488E-01 0.000E+00   0.374E-02 0.374E-02 -.315E-12
   -.108E+02 0.258E+01 0.162E-06   0.103E+02 -.381E+01 0.105E-14   0.566E+00 0.121E+01 0.000E+00   0.422E-02 -.245E-02 0.272E-12
   -.807E+01 0.196E+01 -.132E-07   0.706E+01 -.139E+01 -.611E-15   0.101E+01 -.577E+00 0.000E+00   0.377E-02 -.131E-02 -.288E-12
   0.258E+01 -.108E+02 0.162E-06   -.381E+01 0.103E+02 -.189E-14   0.121E+01 0.566E+00 0.000E+00   -.245E-02 0.422E-02 0.320E-12
   0.196E+01 -.807E+01 -.132E-07   -.139E+01 0.706E+01 0.944E-15   -.577E+00 0.101E+01 0.000E+00   -.131E-02 0.377E-02 -.322E-12
   0.879E+01 0.879E+01 0.138E-06   -.885E+01 -.885E+01 0.555E-16   0.567E-01 0.567E-01 0.000E+00   -.908E-02 -.908E-02 0.459E-13
   0.977E+01 0.977E+01 0.142E-06   -.777E+01 -.777E+01 -.250E-14   -.200E+01 -.200E+01 0.000E+00   -.465E-02 -.465E-02 -.584E-13
   -.224E+01 -.224E+01 -.716E-07   0.448E+01 0.448E+01 -.394E-14   -.241E+01 -.241E+01 0.000E+00   0.902E-02 0.902E-02 0.295E-12
   -.314E+01 -.314E+01 -.114E-06   0.244E+01 0.244E+01 0.222E-15   0.716E+00 0.716E+00 0.000E+00   0.734E-02 0.734E-02 -.240E-12
   0.462E+01 0.437E+01 0.379E-07   -.382E+01 -.275E+01 0.427E-14   -.829E+00 -.162E+01 0.000E+00   0.541E-02 -.619E-02 0.150E-12
   0.395E+01 0.239E+01 -.106E-06   -.360E+01 -.202E+01 0.172E-14   -.365E+00 -.337E+00 0.000E+00   0.719E-02 -.993E-02 -.170E-12
   0.437E+01 0.462E+01 0.379E-07   -.275E+01 -.382E+01 0.389E-15   -.162E+01 -.829E+00 0.000E+00   -.619E-02 0.541E-02 0.484E-12
   0.239E+01 0.395E+01 -.106E-06   -.202E+01 -.360E+01 -.239E-14   -.337E+00 -.365E+00 0.000E+00   -.993E-02 0.719E-02 -.465E-12
   -.359E+01 -.359E+01 0.189E-06   0.368E+01 0.368E+01 -.583E-14   -.745E-01 -.745E-01 0.000E+00   -.191E-02 -.191E-02 0.310E-12
   -.650E+01 -.650E+01 0.316E-07   0.474E+01 0.474E+01 0.339E-14   0.178E+01 0.178E+01 0.000E+00   -.703E-02 -.703E-02 -.316E-12
   0.151E+01 -.108E+02 0.101E+02   -.119E+01 0.975E+01 -.973E+01   -.331E+00 0.104E+01 -.398E+00   0.229E-02 0.686E-02 -.752E-02
   0.151E+01 -.108E+02 -.101E+02   -.119E+01 0.975E+01 0.973E+01   -.331E+00 0.104E+01 0.398E+00   0.229E-02 0.686E-02 0.752E-02
   0.137E+01 0.989E+01 0.115E+02   -.106E+01 -.974E+01 -.112E+02   -.310E+00 -.131E+00 -.222E+00   0.865E-02 -.524E-02 -.356E-02
   0.137E+01 0.989E+01 -.115E+02   -.106E+01 -.974E+01 0.112E+02   -.310E+00 -.131E+00 0.222E+00   0.865E-02 -.524E-02 0.356E-02
   -.129E+01 -.202E+01 0.963E+01   0.161E+01 0.165E+01 -.898E+01   -.304E+00 0.380E+00 -.637E+00   -.543E-02 0.355E-02 -.414E-02
   -.129E+01 -.202E+01 -.963E+01   0.161E+01 0.165E+01 0.898E+01   -.304E+00 0.380E+00 0.637E+00   -.543E-02 0.355E-02 0.414E-02
   -.504E+00 0.993E+00 0.113E+02   0.476E+00 -.130E+01 -.957E+01   0.473E-01 0.308E+00 -.176E+01   -.699E-02 -.520E-02 -.101E-02
   -.504E+00 0.993E+00 -.113E+02   0.476E+00 -.130E+01 0.957E+01   0.473E-01 0.308E+00 0.176E+01   -.699E-02 -.520E-02 0.101E-02
   -.108E+02 0.151E+01 0.101E+02   0.975E+01 -.119E+01 -.973E+01   0.104E+01 -.331E+00 -.398E+00   0.686E-02 0.229E-02 -.752E-02
   -.108E+02 0.151E+01 -.101E+02   0.975E+01 -.119E+01 0.973E+01   0.104E+01 -.331E+00 0.398E+00   0.686E-02 0.229E-02 0.752E-02
   -.202E+01 -.129E+01 0.963E+01   0.165E+01 0.161E+01 -.898E+01   0.380E+00 -.304E+00 -.637E+00   0.355E-02 -.543E-02 -.414E-02
   -.202E+01 -.129E+01 -.963E+01   0.165E+01 0.161E+01 0.898E+01   0.380E+00 -.304E+00 0.637E+00   0.355E-02 -.543E-02 0.414E-02
   0.989E+01 0.137E+01 0.115E+02   -.974E+01 -.106E+01 -.112E+02   -.131E+00 -.310E+00 -.222E+00   -.524E-02 0.865E-02 -.356E-02
   0.989E+01 0.137E+01 -.115E+02   -.974E+01 -.106E+01 0.112E+02   -.131E+00 -.310E+00 0.222E+00   -.524E-02 0.865E-02 0.356E-02
   0.993E+00 -.504E+00 0.113E+02   -.130E+01 0.476E+00 -.957E+01   0.308E+00 0.473E-01 -.176E+01   -.520E-02 -.699E-02 -.101E-02
   0.993E+00 -.504E+00 -.113E+02   -.130E+01 0.476E+00 0.957E+01   0.308E+00 0.473E-01 0.176E+01   -.520E-02 -.699E-02 0.101E-02
 -----------------------------------------------------------------------------------------------
   0.153E+01 0.153E+01 0.120E-05   0.231E-13 0.323E-13 -.888E-14   -.152E+01 -.152E+01 -.222E-15   -.483E-02 -.483E-02 -.404E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04190      0.04190      3.99473        -0.012739     -0.012739      0.000000
      0.05833      3.96864      0.00000         0.045326     -0.026449      0.000000
     -0.01201      4.09831      3.99473        -0.000548     -0.004160      0.000000
      3.96864      0.05833      0.00000        -0.026449      0.045326      0.000000
      4.09831     -0.01201      3.99473        -0.004160     -0.000548      0.000000
      4.05954      4.05954      0.00000        -0.009277     -0.009277      0.000000
      4.11999      4.11999      3.99473        -0.000265     -0.000265      0.000000
      0.48930      0.48930      0.00000        -0.163814     -0.163814      0.000000
      2.01136      2.01136      3.99473         0.023884      0.023884      0.000000
      2.07407      6.12649      0.00000        -0.022079      0.000396      0.000000
      2.06070      6.02591      3.99473        -0.010473      0.022525      0.000000
      6.12649      2.07407      0.00000         0.000396     -0.022079      0.000000
      6.02591      2.06070      3.99473         0.022525     -0.010473      0.000000
      6.04316      6.04316      0.00000         0.009204      0.009204      0.000000
      5.97842      5.97842      3.99473         0.011918      0.011918      0.000000
      2.09059     -0.01618      2.09095        -0.013964      0.021844     -0.037964
      2.09059     -0.01618      5.89851        -0.013964      0.021844      0.037964
      2.06317      4.05508      2.00439         0.011447      0.016041      0.007798
      2.06317      4.05508      5.98508         0.011447      0.016041     -0.007798
      6.06419      0.03397      2.00826         0.007690      0.016352      0.002803
      6.06419      0.03397      5.98121         0.007690      0.016352     -0.002803
      6.03282      4.04107      2.08218         0.011566     -0.002700      0.005863
      6.03282      4.04107      5.90728         0.011566     -0.002700     -0.005863
     -0.01618      2.09059      2.09095         0.021844     -0.013964     -0.037964
     -0.01618      2.09059      5.89851         0.021844     -0.013964      0.037964
      0.03397      6.06419      2.00826         0.016352      0.007690      0.002803
      0.03397      6.06419      5.98121         0.016352      0.007690     -0.002803
      4.05508      2.06317      2.00439         0.016041      0.011447      0.007798
      4.05508      2.06317      5.98508         0.016041      0.011447     -0.007798
      4.04107      6.03282      2.08218        -0.002700      0.011566      0.005863
      4.04107      6.03282      5.90728        -0.002700      0.011566     -0.005863
 -----------------------------------------------------------------------------------
    total drift:                                0.001174      0.001174      0.000001
 d Force = 0.4081339E-02[ 0.380E-02, 0.437E-02]  d Energy = 0.4040345E-02 0.410E-04
 d Force = 0.4198123E+00[ 0.406E+00, 0.434E+00]  d Ewald  = 0.4198101E+00 0.226E-05


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


    POTLOK:  cpu time    1.11: real time    1.11


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


 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEB: only prev energy greater

 NEB: Tangent
 ----------------------------------------------
      0.01416      0.01416      0.00000
      0.00764      0.06397      0.00000
     -0.00634      0.02615      0.00000
      0.06397      0.00764      0.00000
      0.02615     -0.00634      0.00000
      0.04479      0.04479      0.00000
      0.03108      0.03108      0.00000
     -0.67883     -0.67883      0.00000
     -0.02487     -0.02487      0.00000
      0.08086     -0.00898      0.00000
     -0.01008      0.06529      0.00000
     -0.00898      0.08086      0.00000
      0.06529     -0.01008      0.00000
      0.01969      0.01969      0.00000
      0.02802      0.02802      0.00000
     -0.00923      0.02505     -0.05695
     -0.00923      0.02505      0.05695
      0.01728      0.04643      0.00217
      0.01728      0.04643     -0.00217
      0.03881      0.02702      0.00702
      0.03881      0.02702     -0.00702
      0.02048      0.00789      0.00021
      0.02048      0.00789     -0.00021
      0.02505     -0.00923     -0.05695
      0.02505     -0.00923      0.05695
      0.02702      0.03881      0.00702
      0.02702      0.03881     -0.00702
      0.04643      0.01728      0.00217
      0.04643      0.01728     -0.00217
      0.00789      0.02048      0.00021
      0.00789      0.02048     -0.00021

 NEB: forces: par spring, perp REAL, dneb     0.000324    0.140447    0.000000
 NEB: distance to prev, next image, angle between     0.797835    0.797770  152.190580
 NEB: projections on to tangent (spring, REAL)    -0.000324    0.236808

  FORCES: max atom, RMS     0.060214    0.025225
  FORCE total and by dimension    0.140447    0.043515
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.239E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   8.9192
 eigenvalue spectrum of G is  8.9192


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


    WAVPRE:  cpu time    0.33: real time    0.33
    FEWALD:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.22: real time    0.22
     LOOP+:  cpu time   26.40: real time   26.41
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.79: real time    3.79
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.41
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.35: real time    5.35

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.7243156E-02  (-0.1919833E-01)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9968390 magnetization 

 Broyden mixing:
  rms(total) = 0.20767E-01    rms(broyden)= 0.20766E-01
  rms(prec ) = 0.55608E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2250.01769551
  -1/2 Hartree   DENC   =       -28.93055610
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.50846179
  PAW double counting   =      1104.21688213     -114.02168185
  entropy T*S    EENTRO =         0.01961218
  eigenvalues    EBANDS =       344.25184590
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.63812880 eV

  energy without entropy =      -99.65774097  energy(sigma->0) =      -99.64466619


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.82: real time    3.82
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.41
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.39: real time    5.39

 eigenvalue-minimisations  :   146
 total energy-change (2. order) : 0.2893086E-02  (-0.2486961E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9968639 magnetization 

 Broyden mixing:
  rms(total) = 0.56217E-02    rms(broyden)= 0.56216E-02
  rms(prec ) = 0.12305E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0891
  1.0891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2250.01769551
  -1/2 Hartree   DENC   =       -28.86905920
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.50765207
  PAW double counting   =      1104.22794530     -114.03330446
  entropy T*S    EENTRO =         0.01576152
  eigenvalues    EBANDS =       344.19684247
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.63523571 eV

  energy without entropy =      -99.65099723  energy(sigma->0) =      -99.64048955


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.09: real time    4.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.41
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.65: real time    5.66

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.6634472E-04  (-0.1022505E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9968221 magnetization 

 Broyden mixing:
  rms(total) = 0.32262E-02    rms(broyden)= 0.32261E-02
  rms(prec ) = 0.55336E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3028
  0.9134  1.6921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2250.01769551
  -1/2 Hartree   DENC   =       -28.88761773
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.50682743
  PAW double counting   =      1104.22781372     -114.03317926
  entropy T*S    EENTRO =         0.01578280
  eigenvalues    EBANDS =       344.21462780
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.63516937 eV

  energy without entropy =      -99.65095217  energy(sigma->0) =      -99.64043030


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    2.89: real time    2.89
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.02: real time    4.02

 eigenvalue-minimisations  :    98
 total energy-change (2. order) : 0.1240753E-04  (-0.1103009E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9968221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2250.01769551
  -1/2 Hartree   DENC   =       -28.89311196
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.50638186
  PAW double counting   =      1104.22756005     -114.03290095
  entropy T*S    EENTRO =         0.01578865
  eigenvalues    EBANDS =       344.21965838
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.63515696 eV

  energy without entropy =      -99.65094561  energy(sigma->0) =      -99.64041984


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.5679       2 -72.8328       3 -72.4723       4 -72.8328       5 -72.4723
       6 -72.6525       7 -72.5307       8 -72.8830       9 -72.6462      10 -72.8103
      11 -72.2471      12 -72.8103      13 -72.2471      14 -72.3752      15 -72.4233
      16 -72.6601      17 -72.6601      18 -72.7976      19 -72.7976      20 -72.7149
      21 -72.7149      22 -72.6262      23 -72.6262      24 -72.6601      25 -72.6601
      26 -72.7149      27 -72.7149      28 -72.7976      29 -72.7976      30 -72.6262
      31 -72.6262
 
 
 
 E-fermi :   8.2012     XC(G=0): -10.1722     alpha+bet :-14.9207
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2386      2.00000
      2      -1.1545      2.00000
      3      -1.0181      2.00000
      4      -0.9855      2.00000
      5      -0.9042      2.00000
      6      -0.8534      2.00000
      7      -0.6384      2.00000
      8       1.0900      2.00000
      9       1.1301      2.00000
     10       1.2111      2.00000
     11       1.2333      2.00000
     12       1.2655      2.00000
     13       1.2921      2.00000
     14       1.3240      2.00000
     15       1.3402      2.00000
     16       1.4616      2.00000
     17       1.4965      2.00000
     18       1.5239      2.00000
     19       2.2087      2.00000
     20       3.3107      2.00000
     21       3.4980      2.00000
     22       3.5146      2.00000
     23       3.5370      2.00000
     24       3.6346      2.00000
     25       3.6578      2.00000
     26       3.7666      2.00000
     27       4.3966      2.00000
     28       5.1763      2.00000
     29       5.1827      2.00000
     30       5.1907      2.00000
     31       6.4604      2.00000
     32       6.5466      2.00000
     33       6.7543      2.00000
     34       7.0097      2.00000
     35       7.0691      2.00000
     36       7.0792      2.00000
     37       7.2175      2.00000
     38       7.2276      2.00000
     39       7.2763      2.00000
     40       7.3011      2.00000
     41       7.3042      2.00000
     42       7.4224      2.00000
     43       7.5468      2.00004
     44       7.5655      2.00007
     45       7.6196      2.00031
     46       7.9707      2.06913
     47       8.2082      0.94118
     48       8.3437      0.07164
     49       8.3617      0.01863
     50       8.4321     -0.06924
     51       8.5539     -0.03176
     52       9.1158      0.00000
     53       9.1269      0.00000
     54       9.2523      0.00000
     55       9.2742      0.00000
     56       9.3208      0.00000
     57       9.3217      0.00000
     58       9.3270      0.00000
     59       9.3903      0.00000
     60       9.4127      0.00000
     61       9.4308      0.00000
     62       9.4690      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
 
 pseudopotential strength for first ion, spin component:           1
  8.443  -0.006   0.000   0.000   0.000   0.000   0.000   0.000
 -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.988   0.000   0.000  -0.027   0.000   0.000
  0.000   0.000   0.000   1.989   0.000   0.000  -0.027   0.000
  0.000   0.000   0.000   0.000   1.988   0.000   0.000  -0.027
  0.000   0.000  -0.027   0.000   0.000  -0.012   0.000   0.000
  0.000   0.000   0.000  -0.027   0.000   0.000  -0.012   0.000
  0.000   0.000   0.000   0.000  -0.027   0.000   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  1.140  -0.579  -0.010   0.000  -0.010   0.000   0.000   0.000
 -0.579   0.508  -0.010   0.000  -0.010   0.003   0.000   0.003
 -0.010  -0.010   0.863   0.000  -0.008  -0.169   0.000   0.001
  0.000   0.000   0.000   0.813   0.000   0.000  -0.165   0.000
 -0.010  -0.010  -0.008   0.000   0.863   0.001   0.000  -0.169
  0.000   0.003  -0.169   0.000   0.001   0.041   0.000   0.000
  0.000   0.000   0.000  -0.165   0.000   0.000   0.041   0.000
  0.000   0.003   0.001   0.000  -0.169   0.000   0.000   0.041


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.635157 eV

  energy  without entropy=      -99.650946  energy(sigma->0) =      -99.640420
 
    CHARGE:  cpu time    0.41: real time    0.41
    FORLOC:  cpu time    0.27: real time    0.27
    FORNL :  cpu time    1.62: real time    1.62
    STRESS:  cpu time    2.03: real time    2.03
    FORCOR:  cpu time    1.27: real time    1.27
    FORHAR:  cpu time    0.51: real time    0.51
    MIXING:  cpu time    0.03: real time    0.03

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -6.32931    -6.32931    -6.32931
  Ewald    -749.98529  -749.98529  -750.05582    -6.96214     0.00000     0.00000
  Hartree    12.32429    12.32429     4.25313    -2.11761     0.00000     0.00000
  E(xc)    -266.51032  -266.51032  -266.48871     0.03001     0.00000     0.00000
  Local     -10.52321   -10.52321     2.60459     9.27398     0.00000     0.00000
  n-local   564.47993   564.47993   563.15683    -0.57343     0.00000     0.00000
  augment   -26.72478   -26.72478   -26.33863     0.00056     0.00001     0.00001
  Kinetic   485.84702   485.84702   486.75341     2.05440     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.57833     2.57833     7.55549     1.70578     0.00000     0.00000
  in kB       8.10022     8.10022    23.73673     5.35896     0.00000     0.00000
  external pressure =       13.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.00
  volume of cell :      509.98
      direct lattice vectors                 reciprocal lattice vectors
     7.989461639  0.000000000  0.000000000     0.125164879  0.000000000  0.000000000
     0.000000000  7.989461639  0.000000000     0.000000000  0.125164879  0.000000000
     0.000000000  0.000000000  7.989461639     0.000000000  0.000000000  0.125164879

  length of vectors
     7.989461639  7.989461639  7.989461639     0.125164879  0.125164879  0.125164879


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.113E+01 -.113E+01 0.831E-07   0.109E+01 0.109E+01 -.222E-15   0.278E-01 0.278E-01 0.000E+00   0.998E-03 0.998E-03 0.112E-13
   -.103E+02 0.211E+01 0.960E-07   0.989E+01 -.347E+01 0.611E-15   0.421E+00 0.135E+01 0.000E+00   -.539E-03 -.666E-03 0.256E-13
   -.816E+01 0.203E+01 -.259E-08   0.709E+01 -.145E+01 0.372E-14   0.107E+01 -.586E+00 0.000E+00   0.330E-03 -.281E-04 -.206E-13
   0.211E+01 -.103E+02 0.960E-07   -.347E+01 0.989E+01 -.150E-14   0.135E+01 0.421E+00 0.000E+00   -.666E-03 -.539E-03 -.174E-13
   0.203E+01 -.816E+01 -.259E-08   -.145E+01 0.709E+01 0.427E-14   -.586E+00 0.107E+01 0.000E+00   -.281E-04 0.330E-03 0.527E-13
   0.840E+01 0.840E+01 0.163E-06   -.852E+01 -.852E+01 -.122E-14   0.114E+00 0.114E+00 0.000E+00   -.151E-02 -.151E-02 0.115E-12
   0.973E+01 0.973E+01 0.143E-06   -.773E+01 -.773E+01 0.161E-14   -.200E+01 -.200E+01 0.000E+00   0.128E-03 0.128E-03 -.535E-13
   -.204E+01 -.204E+01 -.502E-07   0.431E+01 0.431E+01 0.200E-14   -.244E+01 -.244E+01 0.000E+00   0.213E-02 0.213E-02 -.375E-13
   -.291E+01 -.291E+01 -.123E-06   0.229E+01 0.229E+01 0.411E-14   0.644E+00 0.644E+00 0.000E+00   -.383E-02 -.383E-02 0.125E-12
   0.413E+01 0.464E+01 0.750E-07   -.345E+01 -.297E+01 0.150E-14   -.686E+00 -.168E+01 0.000E+00   -.844E-03 0.259E-02 0.351E-13
   0.390E+01 0.234E+01 -.100E-06   -.356E+01 -.199E+01 -.322E-14   -.353E+00 -.332E+00 0.000E+00   -.254E-02 0.287E-02 0.886E-14
   0.464E+01 0.413E+01 0.750E-07   -.297E+01 -.345E+01 0.278E-15   -.168E+01 -.686E+00 0.000E+00   0.259E-02 -.844E-03 -.893E-13
   0.234E+01 0.390E+01 -.100E-06   -.199E+01 -.356E+01 -.117E-14   -.332E+00 -.353E+00 0.000E+00   0.287E-02 -.254E-02 0.147E-12
   -.339E+01 -.339E+01 0.172E-06   0.347E+01 0.347E+01 -.178E-14   -.771E-01 -.771E-01 0.000E+00   0.270E-02 0.270E-02 0.273E-12
   -.649E+01 -.649E+01 0.332E-07   0.471E+01 0.471E+01 -.488E-14   0.178E+01 0.178E+01 0.000E+00   0.273E-02 0.273E-02 -.223E-12
   0.129E+01 -.106E+02 0.966E+01   -.101E+01 0.962E+01 -.940E+01   -.292E+00 0.100E+01 -.287E+00   -.332E-02 0.122E-02 0.356E-03
   0.129E+01 -.106E+02 -.966E+01   -.101E+01 0.962E+01 0.940E+01   -.292E+00 0.100E+01 0.287E+00   -.332E-02 0.122E-02 -.356E-03
   0.140E+01 0.966E+01 0.114E+02   -.106E+01 -.954E+01 -.111E+02   -.323E+00 -.102E+00 -.198E+00   -.236E-02 -.102E-02 -.749E-04
   0.140E+01 0.966E+01 -.114E+02   -.106E+01 -.954E+01 0.111E+02   -.323E+00 -.102E+00 0.198E+00   -.236E-02 -.102E-02 0.749E-04
   -.101E+01 -.179E+01 0.970E+01   0.137E+01 0.147E+01 -.906E+01   -.349E+00 0.329E+00 -.643E+00   0.258E-02 0.615E-03 0.152E-02
   -.101E+01 -.179E+01 -.970E+01   0.137E+01 0.147E+01 0.906E+01   -.349E+00 0.329E+00 0.643E+00   0.258E-02 0.615E-03 -.152E-02
   -.566E+00 0.932E+00 0.117E+02   0.512E+00 -.123E+01 -.989E+01   0.572E-01 0.294E+00 -.184E+01   0.292E-02 -.136E-02 0.509E-03
   -.566E+00 0.932E+00 -.117E+02   0.512E+00 -.123E+01 0.989E+01   0.572E-01 0.294E+00 0.184E+01   0.292E-02 -.136E-02 -.509E-03
   -.106E+02 0.129E+01 0.966E+01   0.962E+01 -.101E+01 -.940E+01   0.100E+01 -.292E+00 -.287E+00   0.122E-02 -.332E-02 0.356E-03
   -.106E+02 0.129E+01 -.966E+01   0.962E+01 -.101E+01 0.940E+01   0.100E+01 -.292E+00 0.287E+00   0.122E-02 -.332E-02 -.356E-03
   -.179E+01 -.101E+01 0.970E+01   0.147E+01 0.137E+01 -.906E+01   0.329E+00 -.349E+00 -.643E+00   0.615E-03 0.258E-02 0.152E-02
   -.179E+01 -.101E+01 -.970E+01   0.147E+01 0.137E+01 0.906E+01   0.329E+00 -.349E+00 0.643E+00   0.615E-03 0.258E-02 -.152E-02
   0.966E+01 0.140E+01 0.114E+02   -.954E+01 -.106E+01 -.111E+02   -.102E+00 -.323E+00 -.198E+00   -.102E-02 -.236E-02 -.749E-04
   0.966E+01 0.140E+01 -.114E+02   -.954E+01 -.106E+01 0.111E+02   -.102E+00 -.323E+00 0.198E+00   -.102E-02 -.236E-02 0.749E-04
   0.932E+00 -.566E+00 0.117E+02   -.123E+01 0.512E+00 -.989E+01   0.294E+00 0.572E-01 -.184E+01   -.136E-02 0.292E-02 0.509E-03
   0.932E+00 -.566E+00 -.117E+02   -.123E+01 0.512E+00 0.989E+01   0.294E+00 0.572E-01 0.184E+01   -.136E-02 0.292E-02 -.509E-03
 -----------------------------------------------------------------------------------------------
   0.152E+01 0.152E+01 0.115E-05   -.266E-13 -.666E-15 -.355E-14   -.152E+01 -.152E+01 -.444E-15   0.307E-02 0.307E-02 -.460E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.03872      0.03872      3.99473        -0.008902     -0.008902      0.000000
      0.06949      3.95665      0.00000         0.034473     -0.018711      0.000000
     -0.01356      4.09765      3.99473         0.002504     -0.002367      0.000000
      3.95665      0.06949      0.00000        -0.018711      0.034473      0.000000
      4.09765     -0.01356      3.99473        -0.002367      0.002504      0.000000
      4.05632      4.05632      0.00000        -0.014309     -0.014309      0.000000
      4.12083      4.12083      3.99473        -0.001678     -0.001678      0.000000
      0.48652      0.48652      0.00000        -0.158319     -0.158319      0.000000
      2.01502      2.01502      3.99473         0.020642      0.020642      0.000000
      2.06674      6.13019      0.00000        -0.012027     -0.010452      0.000000
      2.05903      6.02712      3.99473        -0.009407      0.022128      0.000000
      6.13019      2.06674      0.00000        -0.010452     -0.012027      0.000000
      6.02712      2.05903      3.99473         0.022128     -0.009407      0.000000
      6.04314      6.04314      0.00000         0.008908      0.008908      0.000000
      5.97956      5.97956      3.99473         0.005303      0.005303      0.000000
      2.08776     -0.01287      2.08626        -0.011429      0.022860     -0.031367
      2.08776     -0.01287      5.90320        -0.011429      0.022860      0.031367
      2.06480      4.05459      2.00417         0.016970      0.017628      0.006000
      2.06480      4.05459      5.98530         0.016970      0.017628     -0.006000
      6.06559      0.03595      2.00865         0.008365      0.010795      0.004064
      6.06559      0.03595      5.98081         0.008365      0.010795     -0.004064
      6.03340      4.04084      2.08613         0.006061     -0.000142     -0.001039
      6.03340      4.04084      5.90334         0.006061     -0.000142      0.001039
     -0.01287      2.08776      2.08626         0.022860     -0.011429     -0.031367
     -0.01287      2.08776      5.90320         0.022860     -0.011429      0.031367
      0.03595      6.06559      2.00865         0.010795      0.008365      0.004064
      0.03595      6.06559      5.98081         0.010795      0.008365     -0.004064
      4.05459      2.06480      2.00417         0.017628      0.016970      0.006000
      4.05459      2.06480      5.98530         0.017628      0.016970     -0.006000
      4.04084      6.03340      2.08613        -0.000142      0.006061     -0.001039
      4.04084      6.03340      5.90334        -0.000142      0.006061      0.001039
 -----------------------------------------------------------------------------------
    total drift:                                0.000395      0.000395      0.000001
 d Force = 0.4316161E-02[ 0.381E-02, 0.482E-02]  d Energy = 0.4295821E-02 0.203E-04
 d Force = 0.5689153E+00[ 0.546E+00, 0.592E+00]  d Ewald  = 0.5689097E+00 0.563E-05


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


    POTLOK:  cpu time    1.12: real time    1.12


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


 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEB: only prev energy greater

 NEB: Tangent
 ----------------------------------------------
      0.01124      0.01124      0.00000
      0.01353      0.05904      0.00000
     -0.00849      0.02754      0.00000
      0.05904      0.01353      0.00000
      0.02754     -0.00849      0.00000
      0.03796      0.03796      0.00000
      0.02869      0.02869      0.00000
     -0.67829     -0.67829      0.00000
     -0.02128     -0.02128      0.00000
      0.07921     -0.01471      0.00000
     -0.01185      0.06406      0.00000
     -0.01471      0.07921      0.00000
      0.06406     -0.01185      0.00000
      0.02210      0.02210      0.00000
      0.03252      0.03252      0.00000
     -0.00735      0.02367     -0.06317
     -0.00735      0.02367      0.06317
      0.01808      0.04889      0.00132
      0.01808      0.04889     -0.00132
      0.03698      0.03046      0.00691
      0.03698      0.03046     -0.00691
      0.01978      0.00886      0.00349
      0.01978      0.00886     -0.00349
      0.02367     -0.00735     -0.06317
      0.02367     -0.00735      0.06317
      0.03046      0.03698      0.00691
      0.03046      0.03698     -0.00691
      0.04889      0.01808      0.00132
      0.04889      0.01808     -0.00132
      0.00886      0.01978      0.00349
      0.00886      0.01978     -0.00349

 NEB: forces: par spring, perp REAL, dneb     0.005832    0.113954    0.000000
 NEB: distance to prev, next image, angle between     0.802573    0.801407  150.999754
 NEB: projections on to tangent (spring, REAL)    -0.005832    0.231519

  FORCES: max atom, RMS     0.045257    0.020493
  FORCE total and by dimension    0.114103    0.032726
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.161E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   9.8124
 eigenvalue spectrum of G is  9.8124


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


    WAVPRE:  cpu time    0.33: real time    0.33
    FEWALD:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.22: real time    0.22
     LOOP+:  cpu time   31.47: real time   31.49
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.79: real time    3.79
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.41
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.35: real time    5.35

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.3926325E-02  (-0.9771404E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9968899 magnetization 

 Broyden mixing:
  rms(total) = 0.14369E-01    rms(broyden)= 0.14369E-01
  rms(prec ) = 0.39258E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2250.45745451
  -1/2 Hartree   DENC   =       -28.52705443
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.51364485
  PAW double counting   =      1104.22797513     -114.03332186
  entropy T*S    EENTRO =         0.02178876
  eigenvalues    EBANDS =       344.29068982
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.63909569 eV

  energy without entropy =      -99.66088446  energy(sigma->0) =      -99.64635861


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.82: real time    3.82
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.41
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.38: real time    5.38

 eigenvalue-minimisations  :   146
 total energy-change (2. order) : 0.1437567E-02  (-0.1248635E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9969123 magnetization 

 Broyden mixing:
  rms(total) = 0.37232E-02    rms(broyden)= 0.37231E-02
  rms(prec ) = 0.83555E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0782
  1.0782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2250.45745451
  -1/2 Hartree   DENC   =       -28.47935673
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.51313090
  PAW double counting   =      1104.23428237     -114.03994318
  entropy T*S    EENTRO =         0.01905888
  eigenvalues    EBANDS =       344.24695971
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.63765813 eV

  energy without entropy =      -99.65671701  energy(sigma->0) =      -99.64401109


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.78: real time    3.78
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.91: real time    4.91

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.2726304E-04  (-0.4974561E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9969123 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2250.45745451
  -1/2 Hartree   DENC   =       -28.49236865
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.51256674
  PAW double counting   =      1104.23392199     -114.03957274
  entropy T*S    EENTRO =         0.01910800
  eigenvalues    EBANDS =       344.25937554
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.63763086 eV

  energy without entropy =      -99.65673887  energy(sigma->0) =      -99.64400020


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.5674       2 -72.8327       3 -72.4743       4 -72.8327       5 -72.4743
       6 -72.6546       7 -72.5272       8 -72.8686       9 -72.6444      10 -72.8104
      11 -72.2520      12 -72.8104      13 -72.2520      14 -72.3842      15 -72.4228
      16 -72.6595      17 -72.6595      18 -72.7925      19 -72.7925      20 -72.7147
      21 -72.7147      22 -72.6289      23 -72.6289      24 -72.6595      25 -72.6595
      26 -72.7147      27 -72.7147      28 -72.7925      29 -72.7925      30 -72.6289
      31 -72.6289
 
 
 
 E-fermi :   8.2044     XC(G=0): -10.1724     alpha+bet :-14.9207
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2374      2.00000
      2      -1.1513      2.00000
      3      -1.0173      2.00000
      4      -0.9848      2.00000
      5      -0.9027      2.00000
      6      -0.8499      2.00000
      7      -0.6421      2.00000
      8       1.0931      2.00000
      9       1.1312      2.00000
     10       1.2092      2.00000
     11       1.2301      2.00000
     12       1.2675      2.00000
     13       1.2942      2.00000
     14       1.3279      2.00000
     15       1.3444      2.00000
     16       1.4622      2.00000
     17       1.4971      2.00000
     18       1.5227      2.00000
     19       2.2052      2.00000
     20       3.3111      2.00000
     21       3.5004      2.00000
     22       3.5140      2.00000
     23       3.5380      2.00000
     24       3.6341      2.00000
     25       3.6571      2.00000
     26       3.7664      2.00000
     27       4.3915      2.00000
     28       5.1776      2.00000
     29       5.1833      2.00000
     30       5.1917      2.00000
     31       6.4620      2.00000
     32       6.5478      2.00000
     33       6.7538      2.00000
     34       7.0137      2.00000
     35       7.0660      2.00000
     36       7.0812      2.00000
     37       7.2211      2.00000
     38       7.2257      2.00000
     39       7.2786      2.00000
     40       7.3041      2.00000
     41       7.3136      2.00000
     42       7.4195      2.00000
     43       7.5429      2.00003
     44       7.5635      2.00006
     45       7.6158      2.00026
     46       7.9679      2.07033
     47       8.2093      0.95891
     48       8.3529      0.05233
     49       8.3640      0.02088
     50       8.4320     -0.06831
     51       8.5505     -0.03449
     52       9.1061      0.00000
     53       9.1325      0.00000
     54       9.2540      0.00000
     55       9.2751      0.00000
     56       9.3208      0.00000
     57       9.3224      0.00000
     58       9.3262      0.00000
     59       9.3902      0.00000
     60       9.4139      0.00000
     61       9.4258      0.00000
     62       9.4717      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
 
 pseudopotential strength for first ion, spin component:           1
  8.443  -0.006   0.000   0.000   0.000   0.000   0.000   0.000
 -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.989   0.000   0.000  -0.027   0.000   0.000
  0.000   0.000   0.000   1.989   0.000   0.000  -0.027   0.000
  0.000   0.000   0.000   0.000   1.989   0.000   0.000  -0.027
  0.000   0.000  -0.027   0.000   0.000  -0.012   0.000   0.000
  0.000   0.000   0.000  -0.027   0.000   0.000  -0.012   0.000
  0.000   0.000   0.000   0.000  -0.027   0.000   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  1.139  -0.583  -0.011   0.000  -0.011   0.000   0.000   0.000
 -0.583   0.513  -0.010   0.000  -0.010   0.003   0.000   0.003
 -0.011  -0.010   0.863   0.000  -0.009  -0.168   0.000   0.002
  0.000   0.000   0.000   0.814   0.000   0.000  -0.165   0.000
 -0.011  -0.010  -0.009   0.000   0.863   0.002   0.000  -0.168
  0.000   0.003  -0.168   0.000   0.002   0.041   0.000   0.000
  0.000   0.000   0.000  -0.165   0.000   0.000   0.041   0.000
  0.000   0.003   0.002   0.000  -0.168   0.000   0.000   0.041


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.637631 eV

  energy  without entropy=      -99.656739  energy(sigma->0) =      -99.644000
 
    CHARGE:  cpu time    0.41: real time    0.41
    FORLOC:  cpu time    0.27: real time    0.27
    FORNL :  cpu time    1.62: real time    1.62
    STRESS:  cpu time    2.03: real time    2.03
    FORCOR:  cpu time    1.27: real time    1.27
    FORHAR:  cpu time    0.51: real time    0.51
    MIXING:  cpu time    0.03: real time    0.03

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -6.32931    -6.32931    -6.32931
  Ewald    -750.15695  -750.15695  -750.15233    -6.76490     0.00000     0.00000
  Hartree    12.26815    12.26815     3.97257    -2.11208     0.00000     0.00000
  E(xc)    -266.49813  -266.49813  -266.49383     0.02650     0.00000     0.00000
  Local     -10.24181   -10.24181     2.89036     9.05232     0.00000     0.00000
  n-local   564.41249   564.41249   563.33669    -0.53055     0.00000     0.00000
  augment   -26.72092   -26.72092   -26.35196    -0.00235     0.00000     0.00000
  Kinetic   485.89457   485.89457   486.55749     2.06991     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.62809     2.62809     7.42968     1.73886     0.00000     0.00000
  in kB       8.25653     8.25653    23.34146     5.46290     0.00000     0.00000
  external pressure =       13.28 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.00
  volume of cell :      509.98
      direct lattice vectors                 reciprocal lattice vectors
     7.989461639  0.000000000  0.000000000     0.125164879  0.000000000  0.000000000
     0.000000000  7.989461639  0.000000000     0.000000000  0.125164879  0.000000000
     0.000000000  0.000000000  7.989461639     0.000000000  0.000000000  0.125164879

  length of vectors
     7.989461639  7.989461639  7.989461639     0.125164879  0.125164879  0.125164879


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.128E+01 -.128E+01 0.727E-07   0.119E+01 0.119E+01 0.261E-14   0.887E-01 0.887E-01 0.000E+00   -.331E-02 -.331E-02 -.781E-13
   -.989E+01 0.178E+01 0.213E-07   0.960E+01 -.324E+01 -.105E-14   0.319E+00 0.144E+01 0.000E+00   0.556E-03 0.243E-02 0.513E-13
   -.817E+01 0.206E+01 0.290E-08   0.708E+01 -.148E+01 -.944E-15   0.110E+01 -.587E+00 0.000E+00   -.271E-02 0.612E-02 -.681E-13
   0.178E+01 -.989E+01 0.213E-07   -.324E+01 0.960E+01 0.167E-15   0.144E+01 0.319E+00 0.000E+00   0.243E-02 0.556E-03 -.171E-13
   0.206E+01 -.817E+01 0.290E-08   -.148E+01 0.708E+01 -.222E-15   -.587E+00 0.110E+01 0.000E+00   0.612E-02 -.271E-02 -.154E-13
   0.810E+01 0.810E+01 0.173E-06   -.828E+01 -.828E+01 -.483E-14   0.166E+00 0.166E+00 0.000E+00   -.350E-02 -.350E-02 -.553E-13
   0.965E+01 0.965E+01 0.143E-06   -.766E+01 -.766E+01 0.128E-14   -.199E+01 -.199E+01 0.000E+00   0.341E-02 0.341E-02 -.178E-13
   -.188E+01 -.188E+01 -.392E-07   0.418E+01 0.418E+01 0.155E-14   -.246E+01 -.246E+01 0.000E+00   0.123E-02 0.123E-02 0.872E-13
   -.272E+01 -.272E+01 -.123E-06   0.215E+01 0.215E+01 0.278E-14   0.580E+00 0.580E+00 0.000E+00   0.472E-02 0.472E-02 -.204E-12
   0.377E+01 0.479E+01 0.909E-07   -.320E+01 -.309E+01 0.144E-14   -.579E+00 -.170E+01 0.000E+00   0.266E-02 -.433E-02 -.485E-13
   0.384E+01 0.229E+01 -.926E-07   -.351E+01 -.193E+01 0.228E-14   -.340E+00 -.329E+00 0.000E+00   0.515E-02 -.830E-02 -.143E-13
   0.479E+01 0.377E+01 0.909E-07   -.309E+01 -.320E+01 0.144E-14   -.170E+01 -.579E+00 0.000E+00   -.433E-02 0.266E-02 0.168E-12
   0.229E+01 0.384E+01 -.926E-07   -.193E+01 -.351E+01 0.483E-14   -.329E+00 -.340E+00 0.000E+00   -.830E-02 0.515E-02 -.201E-12
   -.324E+01 -.324E+01 0.157E-06   0.332E+01 0.332E+01 -.555E-16   -.795E-01 -.795E-01 0.000E+00   0.520E-03 0.520E-03 -.237E-12
   -.646E+01 -.646E+01 0.356E-07   0.469E+01 0.469E+01 -.311E-14   0.178E+01 0.178E+01 0.000E+00   -.480E-02 -.480E-02 0.146E-12
   0.113E+01 -.105E+02 0.935E+01   -.873E+00 0.950E+01 -.917E+01   -.264E+00 0.969E+00 -.203E+00   0.875E-03 0.128E-02 -.629E-02
   0.113E+01 -.105E+02 -.935E+01   -.873E+00 0.950E+01 0.917E+01   -.264E+00 0.969E+00 0.203E+00   0.875E-03 0.128E-02 0.629E-02
   0.145E+01 0.949E+01 0.113E+02   -.110E+01 -.938E+01 -.111E+02   -.345E+00 -.886E-01 -.183E+00   0.653E-02 -.407E-03 -.360E-02
   0.145E+01 0.949E+01 -.113E+02   -.110E+01 -.938E+01 0.111E+02   -.345E+00 -.886E-01 0.183E+00   0.653E-02 -.407E-03 0.360E-02
   -.811E+00 -.163E+01 0.976E+01   0.120E+01 0.135E+01 -.910E+01   -.380E+00 0.295E+00 -.650E+00   -.270E-02 -.392E-02 -.251E-02
   -.811E+00 -.163E+01 -.976E+01   0.120E+01 0.135E+01 0.910E+01   -.380E+00 0.295E+00 0.650E+00   -.270E-02 -.392E-02 0.251E-02
   -.621E+00 0.885E+00 0.120E+02   0.563E+00 -.117E+01 -.101E+02   0.690E-01 0.281E+00 -.189E+01   -.624E-02 0.274E-02 0.157E-02
   -.621E+00 0.885E+00 -.120E+02   0.563E+00 -.117E+01 0.101E+02   0.690E-01 0.281E+00 0.189E+01   -.624E-02 0.274E-02 -.157E-02
   -.105E+02 0.113E+01 0.935E+01   0.950E+01 -.873E+00 -.917E+01   0.969E+00 -.264E+00 -.203E+00   0.128E-02 0.875E-03 -.629E-02
   -.105E+02 0.113E+01 -.935E+01   0.950E+01 -.873E+00 0.917E+01   0.969E+00 -.264E+00 0.203E+00   0.128E-02 0.875E-03 0.629E-02
   -.163E+01 -.811E+00 0.976E+01   0.135E+01 0.120E+01 -.910E+01   0.295E+00 -.380E+00 -.650E+00   -.392E-02 -.270E-02 -.251E-02
   -.163E+01 -.811E+00 -.976E+01   0.135E+01 0.120E+01 0.910E+01   0.295E+00 -.380E+00 0.650E+00   -.392E-02 -.270E-02 0.251E-02
   0.949E+01 0.145E+01 0.113E+02   -.938E+01 -.110E+01 -.111E+02   -.886E-01 -.345E+00 -.183E+00   -.407E-03 0.653E-02 -.360E-02
   0.949E+01 0.145E+01 -.113E+02   -.938E+01 -.110E+01 0.111E+02   -.886E-01 -.345E+00 0.183E+00   -.407E-03 0.653E-02 0.360E-02
   0.885E+00 -.621E+00 0.120E+02   -.117E+01 0.563E+00 -.101E+02   0.281E+00 0.690E-01 -.189E+01   0.274E-02 -.624E-02 0.157E-02
   0.885E+00 -.621E+00 -.120E+02   -.117E+01 0.563E+00 0.101E+02   0.281E+00 0.690E-01 0.189E+01   0.274E-02 -.624E-02 -.157E-02
 -----------------------------------------------------------------------------------------------
   0.152E+01 0.152E+01 0.102E-05   0.264E-13 0.110E-13 -.160E-13   -.152E+01 -.152E+01 0.000E+00   -.384E-02 -.384E-02 -.729E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.03637      0.03637      3.99473        -0.005829     -0.005829      0.000000
      0.07742      3.94804      0.00000         0.025550     -0.014868      0.000000
     -0.01419      4.09686      3.99473         0.002456     -0.001287      0.000000
      3.94804      0.07742      0.00000        -0.014868      0.025550      0.000000
      4.09686     -0.01419      3.99473        -0.001287      0.002456      0.000000
      4.05313      4.05313      0.00000        -0.013123     -0.013123      0.000000
      4.12090      4.12090      3.99473        -0.000861     -0.000861      0.000000
      0.48512      0.48512      0.00000        -0.155180     -0.155180      0.000000
      2.01836      2.01836      3.99473         0.013479      0.013479      0.000000
      2.06110      6.13182      0.00000        -0.003066     -0.012947      0.000000
      2.05774      6.02819      3.99473        -0.008848      0.024107      0.000000
      6.13182      2.06110      0.00000        -0.012947     -0.003066      0.000000
      6.02819      2.05774      3.99473         0.024107     -0.008848      0.000000
      6.04328      6.04328      0.00000         0.005838      0.005838      0.000000
      5.97992      5.97992      3.99473         0.003498      0.003498      0.000000
      2.08563     -0.00998      2.08286        -0.008534      0.019543     -0.024421
      2.08563     -0.00998      5.90661        -0.008534      0.019543      0.024421
      2.06656      4.05461      2.00426         0.015850      0.018719      0.004028
      2.06656      4.05461      5.98520         0.015850      0.018719     -0.004028
      6.06645      0.03715      2.00904         0.010391      0.009419      0.006926
      6.06645      0.03715      5.98042         0.010391      0.009419     -0.006926
      6.03367      4.04066      2.08821         0.004845      0.000308     -0.004644
      6.03367      4.04066      5.90125         0.004845      0.000308      0.004644
     -0.00998      2.08563      2.08286         0.019543     -0.008534     -0.024421
     -0.00998      2.08563      5.90661         0.019543     -0.008534      0.024421
      0.03715      6.06645      2.00904         0.009419      0.010391      0.006926
      0.03715      6.06645      5.98042         0.009419      0.010391     -0.006926
      4.05461      2.06656      2.00426         0.018719      0.015850      0.004028
      4.05461      2.06656      5.98520         0.018719      0.015850     -0.004028
      4.04066      6.03367      2.08821         0.000308      0.004845     -0.004644
      4.04066      6.03367      5.90125         0.000308      0.004845      0.004644
 -----------------------------------------------------------------------------------
    total drift:                                0.000882      0.000882      0.000001
 d Force = 0.2464366E-02[ 0.217E-02, 0.276E-02]  d Energy = 0.2473902E-02-0.954E-05
 d Force = 0.4397583E+00[ 0.428E+00, 0.451E+00]  d Ewald  = 0.4397590E+00-0.663E-06


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


    POTLOK:  cpu time    1.12: real time    1.12


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


 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEB: only prev energy greater

 NEB: Tangent
 ----------------------------------------------
      0.01014      0.01014      0.00000
      0.01695      0.05454      0.00000
     -0.00979      0.02772      0.00000
      0.05454      0.01695      0.00000
      0.02772     -0.00979      0.00000
      0.03325      0.03325      0.00000
      0.02757      0.02757      0.00000
     -0.67760     -0.67760      0.00000
     -0.01892     -0.01892      0.00000
      0.07831     -0.01903      0.00000
     -0.01286      0.06390      0.00000
     -0.01903      0.07831      0.00000
      0.06390     -0.01286      0.00000
      0.02282      0.02282      0.00000
      0.03396      0.03396      0.00000
     -0.00662      0.02381     -0.06771
     -0.00662      0.02381      0.06771
      0.01966      0.05007      0.00047
      0.01966      0.05007     -0.00047
      0.03659      0.03236      0.00641
      0.03659      0.03236     -0.00641
      0.01884      0.00980      0.00493
      0.01884      0.00980     -0.00493
      0.02381     -0.00662     -0.06771
      0.02381     -0.00662      0.06771
      0.03236      0.03659      0.00641
      0.03236      0.03659     -0.00641
      0.05007      0.01966      0.00047
      0.05007      0.01966     -0.00047
      0.00980      0.01884      0.00493
      0.00980      0.01884     -0.00493

 NEB: forces: par spring, perp REAL, dneb     0.003514    0.089665    0.000000
 NEB: distance to prev, next image, angle between     0.805455    0.804752  150.055177
 NEB: projections on to tangent (spring, REAL)    -0.003514    0.228610

  FORCES: max atom, RMS     0.035001    0.016117
  FORCE total and by dimension    0.089733    0.027529
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.100E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  11.7967
 eigenvalue spectrum of G is 11.7967


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


    WAVPRE:  cpu time    0.33: real time    0.33
    FEWALD:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.22: real time    0.22
     LOOP+:  cpu time   26.13: real time   26.14
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.55: real time    3.55
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.41
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.11: real time    5.12

 eigenvalue-minimisations  :   132
 total energy-change (2. order) :-0.6272404E-02  (-0.2527903E-01)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9970225 magnetization 

 Broyden mixing:
  rms(total) = 0.22273E-01    rms(broyden)= 0.22272E-01
  rms(prec ) = 0.61012E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.13293726
  -1/2 Hartree   DENC   =       -27.92117183
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.52415950
  PAW double counting   =      1104.23322841     -114.03883955
  entropy T*S    EENTRO =         0.02879380
  eigenvalues    EBANDS =       344.35922916
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.64393053 eV

  energy without entropy =      -99.67272433  energy(sigma->0) =      -99.65352846


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.78: real time    3.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.41
    MIXING:  cpu time    0.02: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.34: real time    5.34

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.3398770E-02  (-0.2335096E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9970681 magnetization 

 Broyden mixing:
  rms(total) = 0.63477E-02    rms(broyden)= 0.63476E-02
  rms(prec ) = 0.14327E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1019
  1.1019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.13293726
  -1/2 Hartree   DENC   =       -27.84917795
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.52315402
  PAW double counting   =      1104.24448997     -114.05066462
  entropy T*S    EENTRO =         0.02454113
  eigenvalues    EBANDS =       344.29444477
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.64053176 eV

  energy without entropy =      -99.66507289  energy(sigma->0) =      -99.64871213


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.98: real time    3.98
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.41: real time    0.41
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.54: real time    5.54

 eigenvalue-minimisations  :   154
 total energy-change (2. order) : 0.8932660E-04  (-0.1379216E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9970428 magnetization 

 Broyden mixing:
  rms(total) = 0.35766E-02    rms(broyden)= 0.35766E-02
  rms(prec ) = 0.59900E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2652
  0.9002  1.6302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.13293726
  -1/2 Hartree   DENC   =       -27.87087590
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.52212364
  PAW double counting   =      1104.24568055     -114.05193820
  entropy T*S    EENTRO =         0.02455073
  eigenvalues    EBANDS =       344.31527505
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.64044243 eV

  energy without entropy =      -99.66499316  energy(sigma->0) =      -99.64862601


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    2.85: real time    2.85
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.97: real time    3.98

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.1274033E-04  (-0.1407003E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9970428 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.13293726
  -1/2 Hartree   DENC   =       -27.87684710
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.52156346
  PAW double counting   =      1104.24532874     -114.05156887
  entropy T*S    EENTRO =         0.02457087
  eigenvalues    EBANDS =       344.32066115
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.64042969 eV

  energy without entropy =      -99.66500057  energy(sigma->0) =      -99.64861998


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.5614       2 -72.8318       3 -72.4762       4 -72.8318       5 -72.4762
       6 -72.6607       7 -72.5276       8 -72.8504       9 -72.6363      10 -72.8113
      11 -72.2581      12 -72.8113      13 -72.2581      14 -72.3958      15 -72.4303
      16 -72.6550      17 -72.6550      18 -72.7856      19 -72.7856      20 -72.7145
      21 -72.7145      22 -72.6342      23 -72.6342      24 -72.6550      25 -72.6550
      26 -72.7145      27 -72.7145      28 -72.7856      29 -72.7856      30 -72.6342
      31 -72.6342
 
 
 
 E-fermi :   8.2088     XC(G=0): -10.1728     alpha+bet :-14.9207
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2355      2.00000
      2      -1.1456      2.00000
      3      -1.0182      2.00000
      4      -0.9839      2.00000
      5      -0.8993      2.00000
      6      -0.8428      2.00000
      7      -0.6492      2.00000
      8       1.0987      2.00000
      9       1.1319      2.00000
     10       1.2056      2.00000
     11       1.2236      2.00000
     12       1.2705      2.00000
     13       1.2987      2.00000
     14       1.3350      2.00000
     15       1.3525      2.00000
     16       1.4649      2.00000
     17       1.4979      2.00000
     18       1.5199      2.00000
     19       2.1984      2.00000
     20       3.3118      2.00000
     21       3.5047      2.00000
     22       3.5132      2.00000
     23       3.5394      2.00000
     24       3.6333      2.00000
     25       3.6559      2.00000
     26       3.7660      2.00000
     27       4.3832      2.00000
     28       5.1795      2.00000
     29       5.1841      2.00000
     30       5.1934      2.00000
     31       6.4644      2.00000
     32       6.5497      2.00000
     33       6.7528      2.00000
     34       7.0208      2.00000
     35       7.0603      2.00000
     36       7.0849      2.00000
     37       7.2199      2.00000
     38       7.2269      2.00000
     39       7.2822      2.00000
     40       7.3125      2.00000
     41       7.3293      2.00000
     42       7.4146      2.00000
     43       7.5365      2.00002
     44       7.5611      2.00005
     45       7.6090      2.00019
     46       7.9621      2.07089
     47       8.2100      0.98946
     48       8.3671      0.02426
     49       8.3684      0.02100
     50       8.4329     -0.06706
     51       8.5449     -0.03881
     52       9.0899      0.00000
     53       9.1416      0.00000
     54       9.2567      0.00000
     55       9.2771      0.00000
     56       9.3187      0.00000
     57       9.3239      0.00000
     58       9.3257      0.00000
     59       9.3903      0.00000
     60       9.4169      0.00000
     61       9.4175      0.00000
     62       9.4763      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
 
 pseudopotential strength for first ion, spin component:           1
  8.443  -0.006   0.000   0.000   0.000   0.000   0.000   0.000
 -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.989   0.000   0.000  -0.027   0.000   0.000
  0.000   0.000   0.000   1.989   0.000   0.000  -0.027   0.000
  0.000   0.000   0.000   0.000   1.989   0.000   0.000  -0.027
  0.000   0.000  -0.027   0.000   0.000  -0.012   0.000   0.000
  0.000   0.000   0.000  -0.027   0.000   0.000  -0.012   0.000
  0.000   0.000   0.000   0.000  -0.027   0.000   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  1.140  -0.580  -0.012   0.000  -0.012   0.001   0.000   0.001
 -0.580   0.509  -0.007   0.000  -0.007   0.002   0.000   0.002
 -0.012  -0.007   0.863   0.000  -0.011  -0.169   0.000   0.002
  0.000   0.000   0.000   0.816   0.000   0.000  -0.166   0.000
 -0.012  -0.007  -0.011   0.000   0.863   0.002   0.000  -0.169
  0.001   0.002  -0.169   0.000   0.002   0.041   0.000   0.000
  0.000   0.000   0.000  -0.166   0.000   0.000   0.041   0.000
  0.001   0.002   0.002   0.000  -0.169   0.000   0.000   0.041


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.640430 eV

  energy  without entropy=      -99.665001  energy(sigma->0) =      -99.648620
 
    CHARGE:  cpu time    0.41: real time    0.41
    FORLOC:  cpu time    0.27: real time    0.27
    FORNL :  cpu time    1.62: real time    1.62
    STRESS:  cpu time    2.04: real time    2.04
    FORCOR:  cpu time    1.27: real time    1.27
    FORHAR:  cpu time    0.51: real time    0.51
    MIXING:  cpu time    0.03: real time    0.03

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -6.32931    -6.32931    -6.32931
  Ewald    -750.42764  -750.42764  -750.28647    -6.47193     0.00000     0.00000
  Hartree    12.17183    12.17183     3.54309    -2.11797     0.00000     0.00000
  E(xc)    -266.48017  -266.48017  -266.50559     0.02064     0.00000     0.00000
  Local      -9.78368    -9.78368     3.27977     8.73244     0.00000     0.00000
  n-local   564.31334   564.31334   563.66579    -0.45884     0.00000     0.00000
  augment   -26.71466   -26.71466   -26.37594    -0.00754     0.00000     0.00000
  Kinetic   485.97624   485.97624   486.24133     2.10218     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.72595     2.72595     7.23266     1.79898     0.00000     0.00000
  in kB       8.56399     8.56399    22.72249     5.65178     0.00000     0.00000
  external pressure =       13.28 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.00
  volume of cell :      509.98
      direct lattice vectors                 reciprocal lattice vectors
     7.989461639  0.000000000  0.000000000     0.125164879  0.000000000  0.000000000
     0.000000000  7.989461639  0.000000000     0.000000000  0.125164879  0.000000000
     0.000000000  0.000000000  7.989461639     0.000000000  0.000000000  0.125164879

  length of vectors
     7.989461639  7.989461639  7.989461639     0.125164879  0.125164879  0.125164879


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.152E+01 -.152E+01 0.567E-07   0.134E+01 0.134E+01 0.144E-14   0.182E+00 0.182E+00 0.000E+00   0.149E-02 0.149E-02 -.128E-13
   -.928E+01 0.124E+01 -.788E-07   0.914E+01 -.285E+01 -.566E-14   0.158E+00 0.160E+01 0.000E+00   0.427E-03 -.901E-03 0.490E-14
   -.818E+01 0.211E+01 0.107E-07   0.703E+01 -.152E+01 0.777E-15   0.115E+01 -.584E+00 0.000E+00   0.790E-03 -.538E-04 -.714E-14
   0.124E+01 -.928E+01 -.788E-07   -.285E+01 0.914E+01 0.422E-14   0.160E+01 0.158E+00 0.000E+00   -.901E-03 0.427E-03 -.758E-13
   0.211E+01 -.818E+01 0.107E-07   -.152E+01 0.703E+01 -.316E-14   -.584E+00 0.115E+01 0.000E+00   -.538E-04 0.790E-03 0.141E-13
   0.760E+01 0.760E+01 0.162E-06   -.787E+01 -.787E+01 0.377E-14   0.259E+00 0.259E+00 0.000E+00   -.228E-02 -.228E-02 -.728E-14
   0.950E+01 0.950E+01 0.141E-06   -.753E+01 -.753E+01 0.255E-14   -.197E+01 -.197E+01 0.000E+00   -.141E-03 -.141E-03 -.494E-13
   -.162E+01 -.162E+01 -.230E-07   0.395E+01 0.395E+01 -.117E-14   -.249E+01 -.249E+01 0.000E+00   0.244E-02 0.244E-02 -.172E-13
   -.241E+01 -.241E+01 -.101E-06   0.193E+01 0.193E+01 0.305E-14   0.484E+00 0.484E+00 0.000E+00   -.261E-02 -.261E-02 0.468E-13
   0.325E+01 0.498E+01 0.937E-07   -.283E+01 -.327E+01 -.666E-15   -.408E+00 -.173E+01 0.000E+00   0.152E-03 0.145E-02 0.242E-13
   0.373E+01 0.221E+01 -.753E-07   -.342E+01 -.186E+01 0.167E-15   -.312E+00 -.333E+00 0.000E+00   -.110E-02 0.973E-03 -.524E-13
   0.498E+01 0.325E+01 0.937E-07   -.327E+01 -.283E+01 0.522E-14   -.173E+01 -.408E+00 0.000E+00   0.145E-02 0.152E-03 -.657E-13
   0.221E+01 0.373E+01 -.753E-07   -.186E+01 -.342E+01 -.500E-15   -.333E+00 -.312E+00 0.000E+00   0.973E-03 -.110E-02 0.217E-13
   -.303E+01 -.303E+01 0.127E-06   0.311E+01 0.311E+01 -.333E-15   -.833E-01 -.833E-01 0.000E+00   0.194E-02 0.194E-02 0.160E-13
   -.642E+01 -.642E+01 0.405E-07   0.463E+01 0.463E+01 0.339E-14   0.179E+01 0.179E+01 0.000E+00   0.136E-02 0.136E-02 -.698E-13
   0.859E+00 -.102E+02 0.886E+01   -.645E+00 0.930E+01 -.880E+01   -.216E+00 0.908E+00 -.757E-01   -.251E-02 0.192E-02 0.734E-03
   0.859E+00 -.102E+02 -.886E+01   -.645E+00 0.930E+01 0.880E+01   -.216E+00 0.908E+00 0.757E-01   -.251E-02 0.192E-02 -.734E-03
   0.158E+01 0.922E+01 0.111E+02   -.118E+01 -.913E+01 -.110E+02   -.387E+00 -.701E-01 -.155E+00   -.789E-03 -.203E-02 0.327E-03
   0.158E+01 0.922E+01 -.111E+02   -.118E+01 -.913E+01 0.110E+02   -.387E+00 -.701E-01 0.155E+00   -.789E-03 -.203E-02 -.327E-03
   -.486E+00 -.138E+01 0.985E+01   0.928E+00 0.114E+01 -.919E+01   -.433E+00 0.245E+00 -.662E+00   0.176E-02 0.817E-03 0.176E-02
   -.486E+00 -.138E+01 -.985E+01   0.928E+00 0.114E+01 0.919E+01   -.433E+00 0.245E+00 0.662E+00   0.176E-02 0.817E-03 -.176E-02
   -.751E+00 0.811E+00 0.123E+02   0.659E+00 -.107E+01 -.104E+02   0.913E-01 0.261E+00 -.195E+01   0.107E-02 -.166E-02 0.147E-02
   -.751E+00 0.811E+00 -.123E+02   0.659E+00 -.107E+01 0.104E+02   0.913E-01 0.261E+00 0.195E+01   0.107E-02 -.166E-02 -.147E-02
   -.102E+02 0.859E+00 0.886E+01   0.930E+01 -.645E+00 -.880E+01   0.908E+00 -.216E+00 -.757E-01   0.192E-02 -.251E-02 0.734E-03
   -.102E+02 0.859E+00 -.886E+01   0.930E+01 -.645E+00 0.880E+01   0.908E+00 -.216E+00 0.757E-01   0.192E-02 -.251E-02 -.734E-03
   -.138E+01 -.486E+00 0.985E+01   0.114E+01 0.928E+00 -.919E+01   0.245E+00 -.433E+00 -.662E+00   0.817E-03 0.176E-02 0.176E-02
   -.138E+01 -.486E+00 -.985E+01   0.114E+01 0.928E+00 0.919E+01   0.245E+00 -.433E+00 0.662E+00   0.817E-03 0.176E-02 -.176E-02
   0.922E+01 0.158E+01 0.111E+02   -.913E+01 -.118E+01 -.110E+02   -.701E-01 -.387E+00 -.155E+00   -.203E-02 -.789E-03 0.327E-03
   0.922E+01 0.158E+01 -.111E+02   -.913E+01 -.118E+01 0.110E+02   -.701E-01 -.387E+00 0.155E+00   -.203E-02 -.789E-03 -.327E-03
   0.811E+00 -.751E+00 0.123E+02   -.107E+01 0.659E+00 -.104E+02   0.261E+00 0.913E-01 -.195E+01   -.166E-02 0.107E-02 0.147E-02
   0.811E+00 -.751E+00 -.123E+02   -.107E+01 0.659E+00 0.104E+02   0.261E+00 0.913E-01 0.195E+01   -.166E-02 0.107E-02 -.147E-02
 -----------------------------------------------------------------------------------------------
   0.149E+01 0.149E+01 0.782E-06   -.178E-14 -.444E-15 -.107E-13   -.150E+01 -.150E+01 -.222E-15   0.109E-02 0.109E-02 0.400E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.03253      0.03253      3.99473         0.000446      0.000446      0.000000
      0.09021      3.93357      0.00000         0.012617     -0.003605      0.000000
     -0.01492      4.09534      3.99473         0.005098      0.002640      0.000000
      3.93357      0.09021      0.00000        -0.003605      0.012617      0.000000
      4.09534     -0.01492      3.99473         0.002640      0.005098      0.000000
      4.04730      4.04730      0.00000        -0.009975     -0.009975      0.000000
      4.12075      4.12075      3.99473         0.000464      0.000464      0.000000
      0.48297      0.48297      0.00000        -0.153967     -0.153967      0.000000
      2.02388      2.02388      3.99473         0.003229      0.003229      0.000000
      2.05194      6.13386      0.00000         0.011843     -0.019949      0.000000
      2.05549      6.03050      3.99473        -0.005026      0.019499      0.000000
      6.13386      2.05194      0.00000        -0.019949      0.011843      0.000000
      6.03050      2.05549      3.99473         0.019499     -0.005026      0.000000
      6.04329      6.04329      0.00000         0.001927      0.001927      0.000000
      5.98012      5.98012      3.99473         0.003152      0.003152      0.000000
      2.08214     -0.00502      2.07766        -0.003640      0.016027     -0.012983
      2.08214     -0.00502      5.91180        -0.003640      0.016027      0.012983
      2.06976      4.05507      2.00446         0.014154      0.019879      0.000753
      2.06976      4.05507      5.98500         0.014154      0.019879     -0.000753
      6.06808      0.03899      2.01016         0.010903      0.005162      0.007549
      6.06808      0.03899      5.97931         0.010903      0.005162     -0.007549
      6.03404      4.04030      2.09091         0.000523      0.002795     -0.010414
      6.03404      4.04030      5.89855         0.000523      0.002795      0.010414
     -0.00502      2.08214      2.07766         0.016027     -0.003640     -0.012983
     -0.00502      2.08214      5.91180         0.016027     -0.003640      0.012983
      0.03899      6.06808      2.01016         0.005162      0.010903      0.007549
      0.03899      6.06808      5.97931         0.005162      0.010903     -0.007549
      4.05507      2.06976      2.00446         0.019879      0.014154      0.000753
      4.05507      2.06976      5.98500         0.019879      0.014154     -0.000753
      4.04030      6.03404      2.09091         0.002795      0.000523     -0.010414
      4.04030      6.03404      5.89855         0.002795      0.000523      0.010414
 -----------------------------------------------------------------------------------
    total drift:                                0.000373      0.000373      0.000001
 d Force = 0.2776161E-02[ 0.192E-02, 0.363E-02]  d Energy = 0.2798830E-02-0.227E-04
 d Force = 0.6754876E+00[ 0.645E+00, 0.706E+00]  d Ewald  = 0.6754828E+00 0.486E-05


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


    POTLOK:  cpu time    1.12: real time    1.12


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


 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEB: only prev energy greater

 NEB: Tangent
 ----------------------------------------------
      0.00853      0.00853      0.00000
      0.02231      0.04631      0.00000
     -0.01173      0.02784      0.00000
      0.04631      0.02231      0.00000
      0.02784     -0.01173      0.00000
      0.02575      0.02575      0.00000
      0.02629      0.02629      0.00000
     -0.67603     -0.67603      0.00000
     -0.01518     -0.01518      0.00000
      0.07682     -0.02636      0.00000
     -0.01447      0.06418      0.00000
     -0.02636      0.07682      0.00000
      0.06418     -0.01447      0.00000
      0.02279      0.02279      0.00000
      0.03492      0.03492      0.00000
     -0.00586      0.02477     -0.07488
     -0.00586      0.02477      0.07488
      0.02285      0.05164     -0.00118
      0.02285      0.05164      0.00118
      0.03706      0.03507      0.00585
      0.03706      0.03507     -0.00585
      0.01733      0.01115      0.00671
      0.01733      0.01115     -0.00671
      0.02477     -0.00586     -0.07488
      0.02477     -0.00586      0.07488
      0.03507      0.03706      0.00585
      0.03507      0.03706     -0.00585
      0.05164      0.02285     -0.00118
      0.05164      0.02285      0.00118
      0.01115      0.01733      0.00671
      0.01115      0.01733     -0.00671

 NEB: forces: par spring, perp REAL, dneb     0.005111    0.061870    0.000000
 NEB: distance to prev, next image, angle between     0.810499    0.811521  148.185582
 NEB: projections on to tangent (spring, REAL)     0.005111    0.227035

  FORCES: max atom, RMS     0.022187    0.011150
  FORCE total and by dimension    0.062080    0.015688
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.501E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  11.8947
 eigenvalue spectrum of G is 11.8947


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


    WAVPRE:  cpu time    0.33: real time    0.33
    FEWALD:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.22: real time    0.22
     LOOP+:  cpu time   31.31: real time   31.33
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.51: real time    3.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.42: real time    0.42
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.08: real time    5.08

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.5062082E-03  (-0.5324044E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9970324 magnetization 

 Broyden mixing:
  rms(total) = 0.34535E-02    rms(broyden)= 0.34534E-02
  rms(prec ) = 0.88207E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.24910953
  -1/2 Hartree   DENC   =       -27.78681891
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.52301668
  PAW double counting   =      1104.24577933     -114.05203522
  entropy T*S    EENTRO =         0.02600183
  eigenvalues    EBANDS =       344.34632430
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.64094864 eV

  energy without entropy =      -99.66695047  energy(sigma->0) =      -99.64961592


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




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


    POTLOK:  cpu time    1.05: real time    1.05
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.93: real time    3.93
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.05: real time    5.06

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.6291691E-04  (-0.4900248E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9970324 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.24910953
  -1/2 Hartree   DENC   =       -27.77718259
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.52287269
  PAW double counting   =      1104.24480598     -114.05100978
  entropy T*S    EENTRO =         0.02540271
  eigenvalues    EBANDS =       344.33715393
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.64088572 eV

  energy without entropy =      -99.66628843  energy(sigma->0) =      -99.64935329


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.5621       2 -72.8317       3 -72.4770       4 -72.8317       5 -72.4770
       6 -72.6602       7 -72.5269       8 -72.8485       9 -72.6346      10 -72.8110
      11 -72.2588      12 -72.8110      13 -72.2588      14 -72.3978      15 -72.4317
      16 -72.6546      17 -72.6546      18 -72.7833      19 -72.7833      20 -72.7148
      21 -72.7148      22 -72.6354      23 -72.6354      24 -72.6546      25 -72.6546
      26 -72.7148      27 -72.7148      28 -72.7833      29 -72.7833      30 -72.6354
      31 -72.6354
 
 
 
 E-fermi :   8.2091     XC(G=0): -10.1728     alpha+bet :-14.9207
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2351      2.00000
      2      -1.1439      2.00000
      3      -1.0188      2.00000
      4      -0.9837      2.00000
      5      -0.8984      2.00000
      6      -0.8416      2.00000
      7      -0.6508      2.00000
      8       1.1003      2.00000
      9       1.1333      2.00000
     10       1.2062      2.00000
     11       1.2218      2.00000
     12       1.2705      2.00000
     13       1.3000      2.00000
     14       1.3354      2.00000
     15       1.3530      2.00000
     16       1.4655      2.00000
     17       1.4978      2.00000
     18       1.5188      2.00000
     19       2.1974      2.00000
     20       3.3119      2.00000
     21       3.5055      2.00000
     22       3.5134      2.00000
     23       3.5397      2.00000
     24       3.6331      2.00000
     25       3.6557      2.00000
     26       3.7660      2.00000
     27       4.3821      2.00000
     28       5.1798      2.00000
     29       5.1842      2.00000
     30       5.1937      2.00000
     31       6.4649      2.00000
     32       6.5500      2.00000
     33       6.7526      2.00000
     34       7.0228      2.00000
     35       7.0595      2.00000
     36       7.0862      2.00000
     37       7.2192      2.00000
     38       7.2271      2.00000
     39       7.2821      2.00000
     40       7.3139      2.00000
     41       7.3309      2.00000
     42       7.4136      2.00000
     43       7.5358      2.00002
     44       7.5618      2.00005
     45       7.6072      2.00018
     46       7.9628      2.07090
     47       8.2098      0.99369
     48       8.3675      0.02387
     49       8.3697      0.01823
     50       8.4337     -0.06727
     51       8.5432     -0.03966
     52       9.0880      0.00000
     53       9.1436      0.00000
     54       9.2570      0.00000
     55       9.2778      0.00000
     56       9.3185      0.00000
     57       9.3231      0.00000
     58       9.3266      0.00000
     59       9.3905      0.00000
     60       9.4162      0.00000
     61       9.4179      0.00000
     62       9.4767      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
 
 pseudopotential strength for first ion, spin component:           1
  8.443  -0.006   0.000   0.000   0.000   0.000   0.000   0.000
 -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.989   0.000   0.000  -0.027   0.000   0.000
  0.000   0.000   0.000   1.989   0.000   0.000  -0.027   0.000
  0.000   0.000   0.000   0.000   1.989   0.000   0.000  -0.027
  0.000   0.000  -0.027   0.000   0.000  -0.012   0.000   0.000
  0.000   0.000   0.000  -0.027   0.000   0.000  -0.012   0.000
  0.000   0.000   0.000   0.000  -0.027   0.000   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  1.140  -0.580  -0.012   0.000  -0.012   0.002   0.000   0.002
 -0.580   0.509  -0.009   0.000  -0.009   0.002   0.000   0.002
 -0.012  -0.009   0.862   0.000  -0.011  -0.169   0.000   0.002
  0.000   0.000   0.000   0.816   0.000   0.000  -0.166   0.000
 -0.012  -0.009  -0.011   0.000   0.862   0.002   0.000  -0.169
  0.002   0.002  -0.169   0.000   0.002   0.041   0.000   0.000
  0.000   0.000   0.000  -0.166   0.000   0.000   0.042   0.000
  0.002   0.002   0.002   0.000  -0.169   0.000   0.000   0.041


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.640886 eV

  energy  without entropy=      -99.666288  energy(sigma->0) =      -99.649353
 
    CHARGE:  cpu time    0.41: real time    0.41
    FORLOC:  cpu time    0.27: real time    0.27
    FORNL :  cpu time    1.62: real time    1.62
    STRESS:  cpu time    2.02: real time    2.03
    FORCOR:  cpu time    1.27: real time    1.27
    FORHAR:  cpu time    0.51: real time    0.51
    MIXING:  cpu time    0.03: real time    0.03

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -6.32931    -6.32931    -6.32931
  Ewald    -750.46856  -750.46856  -750.32082    -6.44057     0.00000     0.00000
  Hartree    12.15809    12.15809     3.46769    -2.12805     0.00000     0.00000
  E(xc)    -266.47686  -266.47686  -266.50549     0.01976     0.00000     0.00000
  Local      -9.71354    -9.71354     3.37304     8.70485     0.00000     0.00000
  n-local   564.28785   564.28785   563.69682    -0.44657     0.00000     0.00000
  augment   -26.71324   -26.71324   -26.37854    -0.00861     0.00000     0.00000
  Kinetic   485.97799   485.97799   486.20551     2.11530     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.72242     2.72242     7.20892     1.81611     0.00000     0.00000
  in kB       8.55290     8.55290    22.64790     5.70559     0.00000     0.00000
  external pressure =       13.25 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.00
  volume of cell :      509.98
      direct lattice vectors                 reciprocal lattice vectors
     7.989461639  0.000000000  0.000000000     0.125164879  0.000000000  0.000000000
     0.000000000  7.989461639  0.000000000     0.000000000  0.125164879  0.000000000
     0.000000000  0.000000000  7.989461639     0.000000000  0.000000000  0.125164879

  length of vectors
     7.989461639  7.989461639  7.989461639     0.125164879  0.125164879  0.125164879


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.155E+01 -.155E+01 0.555E-07   0.135E+01 0.135E+01 -.144E-14   0.196E+00 0.196E+00 0.000E+00   0.361E-02 0.361E-02 -.177E-12
   -.920E+01 0.117E+01 -.860E-07   0.907E+01 -.279E+01 0.555E-15   0.136E+00 0.162E+01 0.000E+00   0.166E-02 -.138E-03 0.212E-12
   -.815E+01 0.211E+01 0.104E-07   0.700E+01 -.152E+01 0.555E-15   0.115E+01 -.582E+00 0.000E+00   0.349E-02 -.222E-02 -.183E-12
   0.117E+01 -.920E+01 -.860E-07   -.279E+01 0.907E+01 0.278E-14   0.162E+01 0.136E+00 0.000E+00   -.138E-03 0.166E-02 0.459E-12
   0.211E+01 -.815E+01 0.104E-07   -.152E+01 0.700E+01 0.472E-14   -.582E+00 0.115E+01 0.000E+00   -.222E-02 0.349E-02 -.384E-12
   0.752E+01 0.752E+01 0.156E-06   -.781E+01 -.781E+01 0.722E-14   0.284E+00 0.284E+00 0.000E+00   -.263E-02 -.263E-02 0.295E-12
   0.946E+01 0.946E+01 0.140E-06   -.749E+01 -.749E+01 -.128E-14   -.196E+01 -.196E+01 0.000E+00   -.348E-02 -.348E-02 -.282E-12
   -.157E+01 -.157E+01 -.195E-07   0.391E+01 0.391E+01 -.200E-14   -.250E+01 -.250E+01 0.000E+00   0.607E-03 0.607E-03 0.259E-12
   -.237E+01 -.237E+01 -.941E-07   0.190E+01 0.190E+01 0.244E-14   0.473E+00 0.473E+00 0.000E+00   0.558E-03 0.558E-03 -.239E-12
   0.320E+01 0.496E+01 0.913E-07   -.280E+01 -.326E+01 0.333E-14   -.387E+00 -.172E+01 0.000E+00   -.976E-03 0.280E-03 0.369E-12
   0.370E+01 0.220E+01 -.710E-07   -.340E+01 -.184E+01 -.228E-14   -.302E+00 -.333E+00 0.000E+00   0.385E-03 -.134E-02 -.355E-12
   0.496E+01 0.320E+01 0.913E-07   -.326E+01 -.280E+01 0.283E-14   -.172E+01 -.387E+00 0.000E+00   0.280E-03 -.976E-03 0.304E-12
   0.220E+01 0.370E+01 -.710E-07   -.184E+01 -.340E+01 0.355E-14   -.333E+00 -.302E+00 0.000E+00   -.134E-02 0.385E-03 -.259E-12
   -.301E+01 -.301E+01 0.122E-06   0.309E+01 0.309E+01 -.205E-14   -.819E-01 -.819E-01 0.000E+00   0.175E-02 0.175E-02 0.352E-12
   -.640E+01 -.640E+01 0.420E-07   0.461E+01 0.461E+01 0.555E-16   0.179E+01 0.179E+01 0.000E+00   -.578E-03 -.578E-03 -.178E-12
   0.813E+00 -.101E+02 0.882E+01   -.607E+00 0.926E+01 -.877E+01   -.207E+00 0.891E+00 -.637E-01   -.120E-02 0.190E-02 0.116E-02
   0.813E+00 -.101E+02 -.882E+01   -.607E+00 0.926E+01 0.877E+01   -.207E+00 0.891E+00 0.637E-01   -.120E-02 0.190E-02 -.116E-02
   0.163E+01 0.919E+01 0.111E+02   -.122E+01 -.909E+01 -.109E+02   -.402E+00 -.742E-01 -.149E+00   0.536E-03 -.266E-02 0.199E-02
   0.163E+01 0.919E+01 -.111E+02   -.122E+01 -.909E+01 0.109E+02   -.402E+00 -.742E-01 0.149E+00   0.536E-03 -.266E-02 -.199E-02
   -.432E+00 -.135E+01 0.989E+01   0.885E+00 0.111E+01 -.921E+01   -.444E+00 0.243E+00 -.670E+00   0.382E-03 0.392E-02 -.110E-02
   -.432E+00 -.135E+01 -.989E+01   0.885E+00 0.111E+01 0.921E+01   -.444E+00 0.243E+00 0.670E+00   0.382E-03 0.392E-02 0.110E-02
   -.795E+00 0.799E+00 0.124E+02   0.696E+00 -.105E+01 -.104E+02   0.102E+00 0.257E+00 -.195E+01   -.299E-03 -.421E-02 0.950E-03
   -.795E+00 0.799E+00 -.124E+02   0.696E+00 -.105E+01 0.104E+02   0.102E+00 0.257E+00 0.195E+01   -.299E-03 -.421E-02 -.950E-03
   -.101E+02 0.813E+00 0.882E+01   0.926E+01 -.607E+00 -.877E+01   0.891E+00 -.207E+00 -.637E-01   0.190E-02 -.120E-02 0.116E-02
   -.101E+02 0.813E+00 -.882E+01   0.926E+01 -.607E+00 0.877E+01   0.891E+00 -.207E+00 0.637E-01   0.190E-02 -.120E-02 -.116E-02
   -.135E+01 -.432E+00 0.989E+01   0.111E+01 0.885E+00 -.921E+01   0.243E+00 -.444E+00 -.670E+00   0.392E-02 0.382E-03 -.110E-02
   -.135E+01 -.432E+00 -.989E+01   0.111E+01 0.885E+00 0.921E+01   0.243E+00 -.444E+00 0.670E+00   0.392E-02 0.382E-03 0.110E-02
   0.919E+01 0.163E+01 0.111E+02   -.909E+01 -.122E+01 -.109E+02   -.742E-01 -.402E+00 -.149E+00   -.266E-02 0.536E-03 0.199E-02
   0.919E+01 0.163E+01 -.111E+02   -.909E+01 -.122E+01 0.109E+02   -.742E-01 -.402E+00 0.149E+00   -.266E-02 0.536E-03 -.199E-02
   0.799E+00 -.795E+00 0.124E+02   -.105E+01 0.696E+00 -.104E+02   0.257E+00 0.102E+00 -.195E+01   -.421E-02 -.299E-03 0.950E-03
   0.799E+00 -.795E+00 -.124E+02   -.105E+01 0.696E+00 0.104E+02   0.257E+00 0.102E+00 0.195E+01   -.421E-02 -.299E-03 -.950E-03
 -----------------------------------------------------------------------------------------------
   0.149E+01 0.149E+01 0.749E-06   0.622E-14 0.119E-13 0.888E-14   -.149E+01 -.149E+01 0.000E+00   -.229E-02 -.229E-02 -.456E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.03201      0.03201      3.99473         0.000962      0.000962      0.000000
      0.09211      3.93115      0.00000         0.010133     -0.002330      0.000000
     -0.01463      4.09500      3.99473         0.002050      0.004362      0.000000
      3.93115      0.09211      0.00000        -0.002330      0.010133      0.000000
      4.09500     -0.01463      3.99473         0.004362      0.002050      0.000000
      4.04584      4.04584      0.00000        -0.008098     -0.008098      0.000000
      4.12049      4.12049      3.99473         0.003432      0.003432      0.000000
      0.48247      0.48247      0.00000        -0.152771     -0.152771      0.000000
      2.02483      2.02483      3.99473         0.001432      0.001432      0.000000
      2.05062      6.13340      0.00000         0.014381     -0.017535      0.000000
      2.05514      6.03102      3.99473        -0.002571      0.018037      0.000000
      6.13340      2.05062      0.00000        -0.017535      0.014381      0.000000
      6.03102      2.05514      3.99473         0.018037     -0.002571      0.000000
      6.04312      6.04312      0.00000         0.001606      0.001606      0.000000
      5.97992      5.97992      3.99473         0.002584      0.002584      0.000000
      2.08162     -0.00390      2.07726        -0.002488      0.012553     -0.014177
      2.08162     -0.00390      5.91221        -0.002488      0.012553      0.014177
      2.07059      4.05555      2.00452         0.011119      0.020231     -0.000321
      2.07059      4.05555      5.98494         0.011119      0.020231      0.000321
      6.06842      0.03907      2.01060         0.010121      0.006900      0.007229
      6.06842      0.03907      5.97886         0.010121      0.006900     -0.007229
      6.03390      4.04028      2.09064         0.002038      0.001688     -0.007488
      6.03390      4.04028      5.89882         0.002038      0.001688      0.007488
     -0.00390      2.08162      2.07726         0.012553     -0.002488     -0.014177
     -0.00390      2.08162      5.91221         0.012553     -0.002488      0.014177
      0.03907      6.06842      2.01060         0.006900      0.010121      0.007229
      0.03907      6.06842      5.97886         0.006900      0.010121     -0.007229
      4.05555      2.07059      2.00452         0.020231      0.011119     -0.000321
      4.05555      2.07059      5.98494         0.020231      0.011119      0.000321
      4.04028      6.03390      2.09064         0.001688      0.002038     -0.007488
      4.04028      6.03390      5.89882         0.001688      0.002038      0.007488
 -----------------------------------------------------------------------------------
    total drift:                                0.000746      0.000746      0.000001
 d Force = 0.4533330E-03[ 0.417E-03, 0.490E-03]  d Energy = 0.4560316E-03-0.270E-05
 d Force = 0.1161723E+00[ 0.115E+00, 0.117E+00]  d Ewald  = 0.1161723E+00 0.418E-07


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


    POTLOK:  cpu time    1.11: real time    1.11


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


 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEB: only prev energy greater

 NEB: Tangent
 ----------------------------------------------
      0.00839      0.00839      0.00000
      0.02323      0.04447      0.00000
     -0.01159      0.02781      0.00000
      0.04447      0.02323      0.00000
      0.02781     -0.01159      0.00000
      0.02462      0.02462      0.00000
      0.02636      0.02636      0.00000
     -0.67578     -0.67578      0.00000
     -0.01450     -0.01450      0.00000
      0.07650     -0.02809      0.00000
     -0.01464      0.06431      0.00000
     -0.02809      0.07650      0.00000
      0.06431     -0.01464      0.00000
      0.02184      0.02184      0.00000
      0.03419      0.03419      0.00000
     -0.00601      0.02563     -0.07577
     -0.00601      0.02563      0.07577
      0.02382      0.05161     -0.00172
      0.02382      0.05161      0.00172
      0.03798      0.03515      0.00578
      0.03798      0.03515     -0.00578
      0.01699      0.01126      0.00636
      0.01699      0.01126     -0.00636
      0.02563     -0.00601     -0.07577
      0.02563     -0.00601      0.07577
      0.03515      0.03798      0.00578
      0.03515      0.03798     -0.00578
      0.05161      0.02382     -0.00172
      0.05161      0.02382      0.00172
      0.01126      0.01699      0.00636
      0.01126      0.01699     -0.00636

 NEB: forces: par spring, perp REAL, dneb     0.002950    0.048394    0.000000
 NEB: distance to prev, next image, angle between     0.811534    0.812124  147.884673
 NEB: projections on to tangent (spring, REAL)     0.002950    0.226104

  FORCES: max atom, RMS     0.019223    0.008708
  FORCE total and by dimension    0.048484    0.013592
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.311E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.2467
 eigenvalue spectrum of G is  5.2467


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time   19.02: real time   19.03
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node  90106. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :     2213. kBytes
   fftplans  :    18956. kBytes
   grid      :    34840. kBytes
   one-center:       49. kBytes
   wavefun   :     4048. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      474.446
                            User time (sec):      473.131
                          System time (sec):        1.315
                         Elapsed time (sec):      474.892
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:       443942
                          Major page faults:           10
                 Voluntary context switches:         3204
