 vasp.6.4.1 05Apr23 (build Feb  4 2025 17:28:06) complex                         
 executed on             LinuxGNU date 2025.03.29  15:42:21
 running   64 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on   32 cores,    2 groups
 distr:  one band on NCORE=   8 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.1
   PREC = Accurate
   ISMEAR = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   147.1560 eV,   10.8157 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE C 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  644.873                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.501    radius for radial grids                                                     
   RDEPT  =    1.300    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -273.3789   2.0000                                                             
     2  0  0.50       -13.7508   2.0000                                                             
     2  1  0.50        -5.2854   2.0000                                                             
     3  2  1.50        -5.4423   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.7508458     23  1.200                                                                 
     0     -8.2022199     23  1.200                                                                 
     1     -5.2854383     23  1.500                                                                 
     1     34.0145650     23  1.500                                                                 
     2     -5.4423304      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            4
   number of lm-projection operators is LMMAX =            8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            3
   number of lm-projection operators is LMMAX =            5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   264.5486 eV,   19.4438 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE N 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  627.112                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.514    radius for radial grids                                                     
   RDEPT  =    1.338    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -384.7179   2.0000                                                             
     2  0  0.50       -18.5828   2.0000                                                             
     2  1  0.50        -7.0898   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -18.5828119     23  1.200                                                                 
     0    -13.5018863     23  1.200                                                                 
     1     -7.0897853     23  1.500                                                                 
     1      9.5240782     23  1.500                                                                 
     2     -6.8029130      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            4
   number of lm-projection operators is LMMAX =            8
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have a (more or less) 'large supercell' and for larger cells it     |
|     might be more efficient to use real-space projection operators.         |
|     Therefore, try LREAL= Auto in the INCAR file.                           |
|     Mind: For very accurate calculation, you might also keep the            |
|     reciprocal projection scheme (i.e. LREAL=.FALSE.).                      |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0010 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0018 (will be added to EATOM!!)
 
 
 POSCAR: C  H  N
  positions in cartesian coordinates
  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
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.544-  18 1.09  38 1.16
   2  0.500  0.000  0.509-  23 1.09  42 1.16
   3  0.750  0.250  0.579-  31 1.09  34 1.16
   4  0.250  0.250  0.544-  19 1.09  37 1.16
   5  0.000  0.000  0.473-  20 1.09  46 1.16
   6  0.750  0.750  0.473-  24 1.09  36 1.16
   7  0.500  0.500  0.544-  25 1.09  39 1.16
   8  0.000  0.500  0.509-  28 1.09  44 1.16
   9  0.750  0.250  0.509-  32 1.09  41 1.16
  10  0.500  0.000  0.579-  29 1.09  33 1.16
  11  0.500  0.500  0.473-  26 1.09  40 1.16
  12  0.250  0.750  0.579-  27 1.09  35 1.16
  13  0.250  0.250  0.473-  21 1.09  45 1.16
  14  0.250  0.750  0.509-  17 1.09  43 1.16
  15  0.000  0.500  0.579-  30 1.09  47 1.16
  16  0.750  0.750  0.544-  22 1.09  48 1.16
  17  0.250  0.750  0.527-  14 1.09
  18  0.000  0.000  0.562-   1 1.09
  19  0.250  0.250  0.562-   4 1.09
  20  0.000  0.000  0.491-   5 1.09
  21  0.250  0.250  0.491-  13 1.09
  22  0.750  0.750  0.562-  16 1.09
  23  0.500  0.000  0.527-   2 1.09
  24  0.750  0.750  0.491-   6 1.09
  25  0.500  0.500  0.562-   7 1.09
  26  0.500  0.500  0.491-  11 1.09
  27  0.250  0.750  0.597-  12 1.09
  28  0.000  0.500  0.527-   8 1.09
  29  0.500  0.000  0.597-  10 1.09
  30  0.000  0.500  0.597-  15 1.09
  31  0.750  0.250  0.597-   3 1.09
  32  0.750  0.250  0.527-   9 1.09
  33  0.500  0.000  0.560-  10 1.16
  34  0.750  0.250  0.560-   3 1.16
  35  0.250  0.750  0.560-  12 1.16
  36  0.750  0.750  0.454-   6 1.16
  37  0.250  0.250  0.525-   4 1.16
  38  0.000  0.000  0.525-   1 1.16
  39  0.500  0.500  0.525-   7 1.16
  40  0.500  0.500  0.454-  11 1.16
  41  0.750  0.250  0.489-   9 1.16
  42  0.500  0.000  0.489-   2 1.16
  43  0.250  0.750  0.489-  14 1.16
  44  0.000  0.500  0.489-   8 1.16
  45  0.250  0.250  0.454-  13 1.16
  46  0.000  0.000  0.454-   5 1.16
  47  0.000  0.500  0.560-  15 1.16
  48  0.750  0.750  0.525-  16 1.16
 
  LATTYP: Found a triclinic cell.
 ALAT       =     9.0899923174
 B/A-ratio  =     1.3700630641
 C/A-ratio  =     5.4708979884
 COS(alpha) =     0.0206517324
 COS(beta)  =     0.0613102874
 COS(gamma) =     0.5706219299
  
  Lattice vectors:
  
 A1 = (  -9.0899923174,   0.0000000000,   0.0000000000)
 A2 = (  -7.1064471837,  10.2272726207,   0.0000000000)
 A3 = (  -3.0489863831,  -0.8679833983, -49.6292759185)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a triclinic cell.
 ALAT       =     6.8190942368
 B/A-ratio  =     0.5526331289
 C/A-ratio  =     7.3110637559
 COS(alpha) =     0.0016142557
 COS(beta)  =     0.0866113937
 COS(gamma) =     0.4266304513
  
  Lattice vectors:
  
 A1 = (  -6.3216079546,   2.5568181552,   0.0000000000)
 A2 = (  -2.7683843628,  -2.5568181552,   0.0000000000)
 A3 = (  -3.2726215715,   3.4248015535,  49.6292759185)
 
   4 primitive cells build up your supercell.
 

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


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


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a triclinic cell.
 ALAT       =     6.8190942368
 B/A-ratio  =     0.5526331289
 C/A-ratio  =     7.3110637559
 COS(alpha) =     0.0016142557
 COS(beta)  =     0.0866113937
 COS(gamma) =     0.4266304513
  
  Lattice vectors:
  
 A1 = (  -6.3216079546,   2.5568181552,   0.0000000000)
 A2 = (  -2.7683843628,  -2.5568181552,   0.0000000000)
 A3 = (  -3.2726215715,   3.4248015535,  49.6292759185)
 
   4 primitive cells build up your supercell.
 

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


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


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     4 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    1153.4567

  direct lattice vectors                    reciprocal lattice vectors
    -6.321607955  2.556818155  0.000000000    -0.110011094  0.119114061 -0.015474066
    -2.768384363 -2.556818155  0.000000000    -0.110011094 -0.271997055  0.011515607
    -3.272621571  3.424801553 49.629275919     0.000000000  0.000000000  0.020149397

  length of vectors
     6.819094237  3.768457384 49.854832723     0.162880468  0.293628077  0.020149397

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.893519519  0.543724391
     0.500000000  0.076862519  0.508540280
     0.500000000  0.710176518  0.578908502
     0.000000000  0.260205520  0.473356169
     0.500000000  0.239794480  0.526643831
     0.000000000  0.056451480  0.561827942
     0.000000000  0.423137481  0.491459720
     0.500000000  0.873108479  0.597012053
     0.500000000  0.537176819  0.559686313
     0.000000000  0.087205820  0.454133980
     0.000000000  0.720519819  0.524502202
     0.500000000  0.903862820  0.489318091

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           9
                 3           3
                 4           5
                 5          17
                 6          18
                 7          20
                 8          27
                 9          34
                10          46
                11          38
                12          41

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    5    5    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.022002219 -0.004267256  0.010812558     0.200000000  0.000000000 -0.000000000
    -0.000000000  0.019555556  0.007717745     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.020149397     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.024884102  0.021023400  0.020149397

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     13 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      2.000000
  0.400000  0.200000  0.000000      2.000000
 -0.400000  0.200000  0.000000      2.000000
 -0.200000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      2.000000
  0.400000  0.400000  0.000000      2.000000
 -0.400000  0.400000  0.000000      2.000000
 -0.200000  0.400000  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.022002 -0.004267  0.010813      2.000000
  0.044004 -0.008535  0.021625      2.000000
  0.000000  0.019556  0.007718      2.000000
  0.022002  0.015288  0.018530      2.000000
  0.044004  0.011021  0.029343      2.000000
 -0.044004  0.028090 -0.013907      2.000000
 -0.022002  0.023823 -0.003095      2.000000
  0.000000  0.039111  0.015435      2.000000
  0.022002  0.034844  0.026248      2.000000
  0.044004  0.030577  0.037061      2.000000
 -0.044004  0.047646 -0.006190      2.000000
 -0.022002  0.043378  0.004623      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     13   k-points in BZ     NKDIM =     13   number of bands    NBANDS=    108
   number of dos      NEDOS =    301   number of ions     NIONS =     48
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  15752
   dimension x,y,z NGX =    90 NGY =  108 NGZ =  600
   dimension x,y,z NGXF=   180 NGYF=  216 NGZF= 1200
   support grid    NGXF=   180 NGYF=  216 NGZF= 1200
   ions per type =              16  16  16
   NGX,Y,Z   is equivalent  to a cutoff of  16.46, 17.23, 16.53 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.92, 34.47, 33.06 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  C  H  N                                 

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    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
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.  22.24 25.48147.61*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    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 =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.189E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     160.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.01
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.23E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      96.12       648.66
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.533860  1.008850  3.877755  0.285007
  Thomas-Fermi vector in A             =   1.558001
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 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            28
 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)
 Gauss-broadening in eV      SIGMA  =   0.10


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


  energy-cutoff  :      900.00
  volume of cell :     4613.83
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094 -0.021336282  0.054062792
     1.983545134 10.227272621  0.000000000    -0.000000000  0.097777779  0.038588726
   -28.188080836-19.586561843 49.629275919     0.000000000  0.000000000  0.020149397

  length of vectors
     9.089992317 10.417847981 60.342906246     0.124420510  0.105117000  0.020149397


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.02200222 -0.00426726  0.01081256       0.080
   0.04400444 -0.00853451  0.02162512       0.080
   0.00000000  0.01955556  0.00771775       0.080
   0.02200222  0.01528830  0.01853030       0.080
   0.04400444  0.01102104  0.02934286       0.080
  -0.04400444  0.02809007 -0.01390737       0.080
  -0.02200222  0.02382281 -0.00309481       0.080
   0.00000000  0.03911111  0.01543549       0.080
   0.02200222  0.03484386  0.02624805       0.080
   0.04400444  0.03057660  0.03706061       0.080
  -0.04400444  0.04764562 -0.00618963       0.080
  -0.02200222  0.04337837  0.00462293       0.080
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.080
   0.40000000  0.20000000  0.00000000       0.080
  -0.40000000  0.20000000  0.00000000       0.080
  -0.20000000  0.20000000  0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.080
   0.40000000  0.40000000  0.00000000       0.080
  -0.40000000  0.40000000  0.00000000       0.080
  -0.20000000  0.40000000  0.00000000       0.080
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.54372439
   0.50000000  0.00000000  0.50854028
   0.75000000  0.25000000  0.57890850
   0.25000000  0.25000000  0.54372439
   0.00000000  0.00000000  0.47335617
   0.75000000  0.75000000  0.47335617
   0.50000000  0.50000000  0.54372439
   0.00000000  0.50000000  0.50854028
   0.75000000  0.25000000  0.50854028
   0.50000000  0.00000000  0.57890850
   0.50000000  0.50000000  0.47335617
   0.25000000  0.75000000  0.57890850
   0.25000000  0.25000000  0.47335617
   0.25000000  0.75000000  0.50854028
   0.00000000  0.50000000  0.57890850
   0.75000000  0.75000000  0.54372439
   0.25000000  0.75000000  0.52664383
   0.00000000  0.00000000  0.56182794
   0.25000000  0.25000000  0.56182794
   0.00000000  0.00000000  0.49145972
   0.25000000  0.25000000  0.49145972
   0.75000000  0.75000000  0.56182794
   0.50000000  0.00000000  0.52664383
   0.75000000  0.75000000  0.49145972
   0.50000000  0.50000000  0.56182794
   0.50000000  0.50000000  0.49145972
   0.25000000  0.75000000  0.59701205
   0.00000000  0.50000000  0.52664383
   0.50000000  0.00000000  0.59701205
   0.00000000  0.50000000  0.59701205
   0.75000000  0.25000000  0.59701205
   0.75000000  0.25000000  0.52664383
   0.50000000  0.00000000  0.55968631
   0.75000000  0.25000000  0.55968631
   0.25000000  0.75000000  0.55968631
   0.75000000  0.75000000  0.45413398
   0.25000000  0.25000000  0.52450220
   0.00000000  0.00000000  0.52450220
   0.50000000  0.50000000  0.52450220
   0.50000000  0.50000000  0.45413398
   0.75000000  0.25000000  0.48931809
   0.50000000  0.00000000  0.48931809
   0.25000000  0.75000000  0.48931809
   0.00000000  0.50000000  0.48931809
   0.25000000  0.25000000  0.45413398
   0.00000000  0.00000000  0.45413398
   0.00000000  0.50000000  0.55968631
   0.75000000  0.75000000  0.52450220
 
 position of ions in cartesian coordinates  (Angst):
 -15.32654709-10.64969141 26.98464782
  -9.78977836 -9.96055564 25.23848587
  -9.00493913 -8.78200902 28.73080978
 -12.55816272 -8.09287325 26.98464782
 -13.34300195 -9.27141988 23.49232391
  -5.03784886 -1.60096541 23.49232391
  -9.78977836 -5.53605510 26.98464782
 -13.34300195 -4.84691933 25.23848587
  -7.02139400 -7.40373749 25.23848587
 -11.77332349-11.33882718 28.73080978
  -7.80623323 -4.15778356 23.49232391
 -12.55816272 -3.66837271 28.73080978
 -10.57461759 -6.71460172 23.49232391
 -10.57461759 -2.29010118 25.23848587
 -15.32654709 -6.22519087 28.73080978
  -7.02139400 -2.97923694 26.98464782
 -11.08492195 -2.64468750 26.13695201
 -15.83685145-11.00427774 27.88311396
 -13.06846709 -8.44745958 27.88311396
 -13.85330632 -9.62600620 24.39079005
 -11.08492195 -7.06918805 24.39079005
  -7.53169836 -3.33382327 27.88311396
 -10.30008273-10.31514197 26.13695201
  -5.54815323 -1.95555174 24.39079005
 -10.30008273 -5.89064142 27.88311396
  -8.31653759 -4.51236989 24.39079005
 -13.06846709 -4.02295904 29.62927592
 -13.85330632 -5.20150566 26.13695201
 -12.28362786-11.69341350 29.62927592
 -15.83685145 -6.57977719 29.62927592
  -9.51524350 -9.13659535 29.62927592
  -7.53169836 -7.75832381 26.13695201
 -11.23148688-10.96233059 27.77682647
  -8.46310252 -8.40551243 27.77682647
 -12.01632611 -3.29187612 27.77682647
  -4.49601225 -1.22446882 22.53834060
 -12.01632611 -7.71637666 26.03066451
 -14.78471047-10.27319482 26.03066451
  -9.24794175 -5.15955851 26.03066451
  -7.26439661 -3.78128697 22.53834060
  -6.47955738 -7.02724090 24.28450255
  -9.24794175 -9.58405905 24.28450255
 -10.03278098 -1.91360459 24.28450255
 -12.80116534 -4.47042274 24.28450255
 -10.03278098 -6.33810513 22.53834060
 -12.80116534 -8.89492328 22.53834060
 -14.78471047 -5.84869428 27.77682647
  -6.47955738 -2.60274035 26.03066451
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  282985
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  282943
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  282869
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  282901
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  282948
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  282948
 k-point   7 :  -0.4000 0.2000 0.0000  plane waves:  282908
 k-point   8 :  -0.2000 0.2000 0.0000  plane waves:  282840
 k-point   9 :   0.0000 0.4000 0.0000  plane waves:  282819
 k-point  10 :   0.2000 0.4000 0.0000  plane waves:  282819
 k-point  11 :   0.4000 0.4000 0.0000  plane waves:  282884
 k-point  12 :  -0.4000 0.4000 0.0000  plane waves:  282839
 k-point  13 :  -0.2000 0.4000 0.0000  plane waves:  282787

 maximum and minimum number of plane-waves per node :     35437    35288

 maximum number of plane-waves:    282985
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   25   IZMAX=  147
   IXMIN=  -22   IYMIN=  -25   IZMIN= -147


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


 total amount of memory used by VASP MPI-rank0   549531. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     115558. kBytes
   fftplans  :      74099. kBytes
   grid      :     130781. kBytes
   one-center:         18. kBytes
   wavefun   :     199075. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 51   NGZ =295
  (NGX  =180   NGY  =216   NGZ  =***)
  gives a total of 677025 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     160.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges           718 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.106
 Maximum number of real-space cells 5x 4x 1
 Maximum number of reciprocal cells 2x 2x 9

    FEWALD:  cpu time      0.0139: real time      0.0140


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




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


    POTLOK:  cpu time      0.5530: real time      0.5598
    SETDIJ:  cpu time      0.0038: real time      0.0052
     EDDAV:  cpu time     23.0295: real time     23.2548
       DOS:  cpu time      0.0022: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time     23.5886: real time     23.8227

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.1669271E+04  (-0.5891180E+04)
 number of electron     160.0000000 magnetization 
 augmentation part      160.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000528     -0.000367      0.000930 electrons x Angstroem
 Tr[quadrupol]     -2822.301288

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.007847 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.69538385
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -77521.21937873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       539.60041811
  PAW double counting   =      5049.42088685    -5077.72916980
  entropy T*S    EENTRO =        -0.10474200
  eigenvalues    EBANDS =      -553.45939564
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1669.27139893 eV

  energy without entropy =     1669.37614092  energy(sigma->0) =     1669.32376992


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




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


     EDDAV:  cpu time     29.7652: real time     30.0255
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     29.7664: real time     30.0268

 eigenvalue-minimisations  :  4460
 total energy-change (2. order) :-0.1366137E+04  (-0.1284972E+04)
 number of electron     160.0000000 magnetization 
 augmentation part      160.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000528     -0.000367      0.000930 electrons x Angstroem
 Tr[quadrupol]     -2822.301288

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.007847 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.69538385
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -77521.21937873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       539.60041811
  PAW double counting   =      5049.42088685    -5077.72916980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1919.70136098
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       303.13417558 eV

  energy without entropy =      303.13417558  energy(sigma->0) =      303.13417558


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




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


     EDDAV:  cpu time     25.0005: real time     25.2379
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     25.0021: real time     25.2394

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.6049207E+03  (-0.6031352E+03)
 number of electron     160.0000000 magnetization 
 augmentation part      160.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000528     -0.000367      0.000930 electrons x Angstroem
 Tr[quadrupol]     -2822.301288

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.007847 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.69538385
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -77521.21937873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       539.60041811
  PAW double counting   =      5049.42088685    -5077.72916980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2524.62204651
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -301.78650995 eV

  energy without entropy =     -301.78650995  energy(sigma->0) =     -301.78650995


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




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


     EDDAV:  cpu time     24.3801: real time     24.6974
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     24.3816: real time     24.6990

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) :-0.4709981E+02  (-0.4673601E+02)
 number of electron     160.0000000 magnetization 
 augmentation part      160.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000528     -0.000367      0.000930 electrons x Angstroem
 Tr[quadrupol]     -2822.301288

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.007847 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.69538385
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -77521.21937873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       539.60041811
  PAW double counting   =      5049.42088685    -5077.72916980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2571.72185846
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -348.88632190 eV

  energy without entropy =     -348.88632190  energy(sigma->0) =     -348.88632190


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




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


     EDDAV:  cpu time     26.8703: real time     27.1233
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      1.3045: real time      1.3212
    MIXING:  cpu time      0.0233: real time      0.0236
    --------------------------------------------
      LOOP:  cpu time     28.1993: real time     28.4693

 eigenvalue-minimisations  :  3928
 total energy-change (2. order) :-0.1261138E+01  (-0.1254765E+01)
 number of electron     159.9999997 magnetization 
 augmentation part        5.6312835 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000528     -0.000367      0.000930 electrons x Angstroem
 Tr[quadrupol]     -2822.301288

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.007847 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33963E+01    rms(broyden)= 0.33963E+01
  rms(prec ) = 0.34469E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.69538385
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -77521.21937873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       539.60041811
  PAW double counting   =      5049.42088685    -5077.72916980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2572.98299654
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -350.14745998 eV

  energy without entropy =     -350.14745998  energy(sigma->0) =     -350.14745998


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




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


    POTLOK:  cpu time      0.5439: real time      0.5484
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     23.8044: real time     24.2193
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      1.3622: real time      1.4017
    MIXING:  cpu time      0.0223: real time      0.0246
    --------------------------------------------
      LOOP:  cpu time     25.7393: real time     26.2004

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) : 0.2739185E+02  (-0.5848287E+01)
 number of electron     159.9999997 magnetization 
 augmentation part        4.8742037 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.056567      0.039306     -0.099595 electrons x Angstroem
 Tr[quadrupol]     -2822.771002

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000381 eV
 added-field ion interaction          0.840573 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18655E+01    rms(broyden)= 0.18655E+01
  rms(prec ) = 0.18863E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3049
  1.3049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.54342281
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -77798.53901743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       556.81381017
  PAW double counting   =      8052.20720734    -8083.80930549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2283.03912518
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -322.75561149 eV

  energy without entropy =     -322.75561149  energy(sigma->0) =     -322.75561149


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




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


    POTLOK:  cpu time      0.5457: real time      0.5496
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     24.7810: real time     25.0406
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      1.3138: real time      1.3239
    MIXING:  cpu time      0.0216: real time      0.0217
    --------------------------------------------
      LOOP:  cpu time     26.6673: real time     26.9411

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) : 0.5666605E+01  (-0.1257539E+01)
 number of electron     159.9999997 magnetization 
 augmentation part        4.8822954 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.103878      0.072180     -0.182893 electrons x Angstroem
 Tr[quadrupol]     -2823.214177

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001283 eV
 added-field ion interaction          1.543604 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87321E+00    rms(broyden)= 0.87321E+00
  rms(prec ) = 0.89662E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5177
  0.9468  2.0885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.24555184
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -77918.07016716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       564.25095273
  PAW double counting   =     11184.81274342   -11217.78457671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2164.61090671
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -317.08900629 eV

  energy without entropy =     -317.08900629  energy(sigma->0) =     -317.08900629


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




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


    POTLOK:  cpu time      0.5407: real time      0.5446
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     25.5560: real time     25.9755
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      1.3086: real time      1.3188
    MIXING:  cpu time      0.0211: real time      0.0212
    --------------------------------------------
      LOOP:  cpu time     27.4334: real time     27.8672

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) : 0.1558473E+01  (-0.3760901E+00)
 number of electron     159.9999997 magnetization 
 augmentation part        4.6755509 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.173170      0.120328     -0.304891 electrons x Angstroem
 Tr[quadrupol]     -2823.800758

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003567 eV
 added-field ion interaction          2.573266 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28310E+00    rms(broyden)= 0.28310E+00
  rms(prec ) = 0.32467E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4363
  2.0928  1.3610  0.8552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.27293050
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -77994.55747522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.13186800
  PAW double counting   =     13918.67898394   -13952.41007644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2091.71416059
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.53053354 eV

  energy without entropy =     -315.53053354  energy(sigma->0) =     -315.53053354


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




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


    POTLOK:  cpu time      0.5386: real time      0.5426
    SETDIJ:  cpu time      0.0137: real time      0.0138
     EDDAV:  cpu time     25.6197: real time     25.8556
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      1.3081: real time      1.3185
    MIXING:  cpu time      0.0223: real time      0.0224
    --------------------------------------------
      LOOP:  cpu time     27.5040: real time     27.7546

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) : 0.5821694E+00  (-0.5735873E-01)
 number of electron     159.9999997 magnetization 
 augmentation part        4.6477652 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.221621      0.153994     -0.390196 electrons x Angstroem
 Tr[quadrupol]     -2824.184415

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005842 eV
 added-field ion interaction          3.293234 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13544E+00    rms(broyden)= 0.13544E+00
  rms(prec ) = 0.19635E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4139
  2.2105  1.5487  0.9482  0.9482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.99062249
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -77991.55913479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.79164922
  PAW double counting   =     14297.45303608   -14330.82605061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2094.86588286
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.94836417 eV

  energy without entropy =     -314.94836417  energy(sigma->0) =     -314.94836417


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




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


    POTLOK:  cpu time      0.5362: real time      0.5401
    SETDIJ:  cpu time      0.0096: real time      0.0098
     EDDAV:  cpu time     25.2049: real time     25.4309
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      1.2988: real time      1.3156
    MIXING:  cpu time      0.0222: real time      0.0224
    --------------------------------------------
      LOOP:  cpu time     27.0734: real time     27.3204

 eigenvalue-minimisations  :  3656
 total energy-change (2. order) : 0.4184465E+00  (-0.1159378E-01)
 number of electron     159.9999997 magnetization 
 augmentation part        4.6585106 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.267124      0.185612     -0.470311 electrons x Angstroem
 Tr[quadrupol]     -2824.567632

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.008487 eV
 added-field ion interaction          3.969401 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81503E-01    rms(broyden)= 0.81503E-01
  rms(prec ) = 0.15615E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4385
  2.2033  1.6873  1.5857  0.8582  0.8582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.66414470
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -77997.55515066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.87306353
  PAW double counting   =     14450.26162020   -14483.47085583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2089.37013594
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.52991772 eV

  energy without entropy =     -314.52991772  energy(sigma->0) =     -314.52991772


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




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


    POTLOK:  cpu time      0.5396: real time      0.5433
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     25.3787: real time     25.6058
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      1.3239: real time      1.3340
    MIXING:  cpu time      0.0225: real time      0.0226
    --------------------------------------------
      LOOP:  cpu time     27.2720: real time     27.5131

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) : 0.4674363E+00  (-0.9538075E-02)
 number of electron     159.9999997 magnetization 
 augmentation part        4.6520660 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.330603      0.229720     -0.582075 electrons x Angstroem
 Tr[quadrupol]     -2825.096998

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.013000 eV
 added-field ion interaction          4.912677 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59905E-01    rms(broyden)= 0.59905E-01
  rms(prec ) = 0.13518E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5168
  2.6614  2.2676  1.5419  0.8658  0.8658  0.8982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.60290714
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78007.19797971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.01637721
  PAW double counting   =     14440.49900978   -14473.60103213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2080.44915994
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.06248137 eV

  energy without entropy =     -314.06248137  energy(sigma->0) =     -314.06248137


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




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


    POTLOK:  cpu time      0.5413: real time      0.5448
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     25.9090: real time     26.1468
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      1.3091: real time      1.3192
    MIXING:  cpu time      0.0236: real time      0.0237
    --------------------------------------------
      LOOP:  cpu time     27.7910: real time     28.0424

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) : 0.7568555E+00  (-0.3488898E-01)
 number of electron     159.9999997 magnetization 
 augmentation part        4.6204731 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.466350      0.324044     -0.821077 electrons x Angstroem
 Tr[quadrupol]     -2826.229896

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.025868 eV
 added-field ion interaction          6.929847 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49954E-01    rms(broyden)= 0.49954E-01
  rms(prec ) = 0.10847E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5841
  3.4590  2.3072  1.3468  1.3468  0.8035  0.9127  0.9127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.60720941
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78025.67657678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.20285009
  PAW double counting   =     14400.70331295   -14433.64475743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2063.56506037
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.30562585 eV

  energy without entropy =     -313.30562585  energy(sigma->0) =     -313.30562585


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




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


    POTLOK:  cpu time      0.5381: real time      0.5417
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time     26.6351: real time     26.8745
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      1.3059: real time      1.3158
    MIXING:  cpu time      0.0431: real time      0.0434
    --------------------------------------------
      LOOP:  cpu time     28.5349: real time     28.7881

 eigenvalue-minimisations  :  3856
 total energy-change (2. order) : 0.5199184E+00  (-0.4444601E-01)
 number of electron     159.9999997 magnetization 
 augmentation part        4.6044054 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.613928      0.426589     -1.080910 electrons x Angstroem
 Tr[quadrupol]     -2827.474583

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044831 eV
 added-field ion interaction          9.122820 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43491E-01    rms(broyden)= 0.43491E-01
  rms(prec ) = 0.86642E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9882
  6.4946  2.4089  1.8812  1.6822  0.9242  0.9242  0.8411  0.7494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        33.78121959
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78040.54737037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.09550103
  PAW double counting   =     14348.16336020   -14381.01388428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2050.33192995
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -312.78570749 eV

  energy without entropy =     -312.78570749  energy(sigma->0) =     -312.78570749


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




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


    POTLOK:  cpu time      0.5396: real time      0.5430
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     24.4065: real time     24.6311
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      1.3227: real time      1.3337
    MIXING:  cpu time      0.0235: real time      0.0236
    --------------------------------------------
      LOOP:  cpu time     26.3009: real time     26.5400

 eigenvalue-minimisations  :  3488
 total energy-change (2. order) : 0.3407733E+00  (-0.3100331E-01)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5915135 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.767664      0.533413     -1.351586 electrons x Angstroem
 Tr[quadrupol]     -2828.787159

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.070095 eV
 added-field ion interaction         11.407307 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32250E-01    rms(broyden)= 0.32250E-01
  rms(prec ) = 0.68148E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1635
  8.0904  2.4860  2.4860  1.4614  1.4614  0.9059  0.9059  0.9032  0.7715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.04044353
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78052.66691102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.84479689
  PAW double counting   =     14316.76521630   -14349.60253448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2039.89334166
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -312.44493415 eV

  energy without entropy =     -312.44493415  energy(sigma->0) =     -312.44493415


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




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


    POTLOK:  cpu time      0.5423: real time      0.5463
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     25.2656: real time     25.5002
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      1.3574: real time      1.3678
    MIXING:  cpu time      0.0413: real time      0.0416
    --------------------------------------------
      LOOP:  cpu time     27.2112: real time     27.4605

 eigenvalue-minimisations  :  3660
 total energy-change (2. order) : 0.1368687E+00  (-0.8374734E-02)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5916413 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.841762      0.584900     -1.482045 electrons x Angstroem
 Tr[quadrupol]     -2829.442880

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.084279 eV
 added-field ion interaction         12.508379 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28970E-01    rms(broyden)= 0.28970E-01
  rms(prec ) = 0.61386E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1421
  8.7876  2.6169  2.6169  1.6295  1.6295  0.9002  0.9002  0.8741  0.7330  0.7330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.12733041
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78056.98003395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.73744554
  PAW double counting   =     14345.32304524   -14378.18800310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2036.39524586
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -312.30806544 eV

  energy without entropy =     -312.30806544  energy(sigma->0) =     -312.30806544


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




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


    POTLOK:  cpu time      0.5395: real time      0.5429
    SETDIJ:  cpu time      0.0083: real time      0.0083
     EDDAV:  cpu time     23.4420: real time     23.6498
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      1.3607: real time      1.3709
    MIXING:  cpu time      0.0280: real time      0.0452
    --------------------------------------------
      LOOP:  cpu time     25.3796: real time     25.6182

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) : 0.1423033E+00  (-0.1410418E-02)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5880996 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.921181      0.640085     -1.621875 electrons x Angstroem
 Tr[quadrupol]     -2830.163373

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.100933 eV
 added-field ion interaction         13.688530 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25082E-01    rms(broyden)= 0.25082E-01
  rms(prec ) = 0.54517E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2747
  9.6318  4.0498  2.3634  1.9908  1.6200  0.9947  0.9947  0.8503  0.8503  0.9233
  0.7520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.29082787
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78061.23990200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.65723142
  PAW double counting   =     14375.88892448   -14408.75868478
  entropy T*S    EENTRO =        -0.00000002
  eigenvalues    EBANDS =     -2033.07155537
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -312.16576210 eV

  energy without entropy =     -312.16576209  energy(sigma->0) =     -312.16576210


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




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


    POTLOK:  cpu time      0.5401: real time      0.5438
    SETDIJ:  cpu time      0.0165: real time      0.0165
     EDDAV:  cpu time     25.2091: real time     25.6530
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.3615: real time      1.3719
    MIXING:  cpu time      0.0447: real time      0.0450
    --------------------------------------------
      LOOP:  cpu time     27.1722: real time     27.6307

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) : 0.1239548E+00  (-0.1484443E-02)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5848845 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.999838      0.694740     -1.760362 electrons x Angstroem
 Tr[quadrupol]     -2830.883000

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.118905 eV
 added-field ion interaction         14.857354 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24443E-01    rms(broyden)= 0.24443E-01
  rms(prec ) = 0.49549E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4181
 11.1412  4.7971  2.3092  2.3092  1.5391  1.3173  1.3173  0.8699  0.8699  0.8947
  0.8947  0.7574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.44167985
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78065.43683828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.59342120
  PAW double counting   =     14376.47693930   -14409.35046973
  entropy T*S    EENTRO =        -0.00000095
  eigenvalues    EBANDS =     -2029.83393499
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -312.04180733 eV

  energy without entropy =     -312.04180637  energy(sigma->0) =     -312.04180685


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




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


    POTLOK:  cpu time      0.5372: real time      0.5407
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     24.4837: real time     24.7549
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.3888: real time      1.4013
    MIXING:  cpu time      0.0427: real time      0.0431
    --------------------------------------------
      LOOP:  cpu time     26.4584: real time     26.7461

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.1767033E+00  (-0.3684449E-02)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5730591 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.133732      0.787777     -1.996102 electrons x Angstroem
 Tr[quadrupol]     -2832.136575

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152885 eV
 added-field ion interaction         16.846991 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19539E-01    rms(broyden)= 0.19539E-01
  rms(prec ) = 0.39743E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5671
 12.7393  6.0595  2.3514  2.3514  1.5520  1.5520  1.5311  0.9890  0.8879  0.8879
  0.8568  0.8568  0.7577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.39733697
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78073.25912853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.57347466
  PAW double counting   =     14358.93330788   -14391.76718994
  entropy T*S    EENTRO =        -0.00064888
  eigenvalues    EBANDS =     -2023.80965251
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.86510407 eV

  energy without entropy =     -311.86445519  energy(sigma->0) =     -311.86477963


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




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


    POTLOK:  cpu time      0.5392: real time      0.5429
    SETDIJ:  cpu time      0.0077: real time      0.0078
     EDDAV:  cpu time     25.0595: real time     25.3219
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.3989: real time      1.4122
    MIXING:  cpu time      0.0426: real time      0.0429
    --------------------------------------------
      LOOP:  cpu time     27.0485: real time     27.3281

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) : 0.7319911E-01  (-0.1275929E-02)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5772605 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.200501      0.834171     -2.113659 electrons x Angstroem
 Tr[quadrupol]     -2832.780560

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171422 eV
 added-field ion interaction         17.839159 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15976E-01    rms(broyden)= 0.15976E-01
  rms(prec ) = 0.34851E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6460
 14.5457  6.5744  2.3363  2.3363  1.8245  1.8245  1.5503  0.9695  0.9695  0.8704
  0.8704  0.9090  0.7318  0.7318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.37096706
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78076.31796433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.52836639
  PAW double counting   =     14363.76811466   -14396.58841183
  entropy T*S    EENTRO =        -0.00438575
  eigenvalues    EBANDS =     -2021.61598744
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.79190496 eV

  energy without entropy =     -311.78751921  energy(sigma->0) =     -311.78971209


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




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


    POTLOK:  cpu time      0.5374: real time      0.5444
    SETDIJ:  cpu time      0.0032: real time      0.0033
     EDDAV:  cpu time     24.2041: real time     24.4480
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      1.3963: real time      1.4068
    MIXING:  cpu time      0.0436: real time      0.0439
    --------------------------------------------
      LOOP:  cpu time     26.1857: real time     26.4476

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) : 0.4985637E-01  (-0.3359981E-03)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5764185 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.247843      0.867067     -2.197012 electrons x Angstroem
 Tr[quadrupol]     -2833.269798

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185209 eV
 added-field ion interaction         18.542657 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12911E-01    rms(broyden)= 0.12911E-01
  rms(prec ) = 0.30543E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8810
 17.4927  7.6767  2.4444  2.4444  2.3874  1.6887  1.6887  1.1460  1.1460  0.9598
  0.8767  0.8767  0.7751  0.8057  0.8057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.06067902
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78078.08151220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.49673954
  PAW double counting   =     14357.55303849   -14390.37299278
  entropy T*S    EENTRO =        -0.00664441
  eigenvalues    EBANDS =     -2020.45875254
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.74204859 eV

  energy without entropy =     -311.73540418  energy(sigma->0) =     -311.73872639


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




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time      0.5400: real time      0.5440
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     25.2217: real time     25.4432
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      1.4073: real time      1.4252
    MIXING:  cpu time      0.0250: real time      0.0251
    --------------------------------------------
      LOOP:  cpu time     27.1988: real time     27.4424

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) : 0.5171751E-01  (-0.5088362E-03)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5665781 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.317568      0.915516     -2.319773 electrons x Angstroem
 Tr[quadrupol]     -2833.983843

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206485 eV
 added-field ion interaction         19.578755 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29148E-01    rms(broyden)= 0.29148E-01
  rms(prec ) = 0.38447E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7030
 17.5305  7.6683  2.4371  2.4371  2.4001  1.6825  1.6825  1.1445  1.1445  0.8769
  0.8769  0.9582  0.7755  0.8050  0.8050  0.0229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.07550087
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78081.68939943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.48777570
  PAW double counting   =     14343.28212813   -14376.09385379
  entropy T*S    EENTRO =        -0.03429808
  eigenvalues    EBANDS =     -2017.78558075
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.69033108 eV

  energy without entropy =     -311.65603300  energy(sigma->0) =     -311.67318204


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




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time      0.5424: real time      0.5459
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     25.2491: real time     25.4818
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      1.3918: real time      1.4022
    MIXING:  cpu time      0.0242: real time      0.0243
    --------------------------------------------
      LOOP:  cpu time     27.2116: real time     27.4584

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) :-0.9679810E-03  (-0.6460582E-03)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5760614 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.302068      0.904746     -2.292484 electrons x Angstroem
 Tr[quadrupol]     -2833.864119

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201656 eV
 added-field ion interaction         19.348431 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12679E-01    rms(broyden)= 0.12679E-01
  rms(prec ) = 0.26495E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8285
 18.1838  8.7087  3.0284  3.0284  2.2564  2.2564  1.5698  1.3631  1.3631  1.0700
  0.8734  0.8734  0.8756  0.8756  0.7728  0.7728  0.2134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.85000627
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78079.49766496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.46056851
  PAW double counting   =     14342.08444334   -14374.90382761
  entropy T*S    EENTRO =        -0.01065783
  eigenvalues    EBANDS =     -2019.74156306
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.69129906 eV

  energy without entropy =     -311.68064123  energy(sigma->0) =     -311.68597015


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




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time      0.5367: real time      0.5402
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     24.3007: real time     24.5308
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      1.3625: real time      1.3731
    MIXING:  cpu time      0.0395: real time      0.0398
    --------------------------------------------
      LOOP:  cpu time     26.2472: real time     26.4918

 eigenvalue-minimisations  :  3436
 total energy-change (2. order) : 0.3585513E-01  (-0.1875076E-02)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5801706 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.347624      0.936400     -2.372690 electrons x Angstroem
 Tr[quadrupol]     -2834.394332

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.216013 eV
 added-field ion interaction         20.025371 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15003E-01    rms(broyden)= 0.15003E-01
  rms(prec ) = 0.25057E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0006
 19.0745 11.1990  3.8453  3.8453  2.2689  2.2689  1.5256  1.5256  1.3335  1.0006
  1.0006  0.8738  0.8738  0.8470  0.7992  0.7992  0.7297  0.1998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.51258889
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78078.80504144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.38667998
  PAW double counting   =     14342.12826837   -14374.96081246
  entropy T*S    EENTRO =        -0.01469174
  eigenvalues    EBANDS =     -2020.96983183
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.65544393 eV

  energy without entropy =     -311.64075219  energy(sigma->0) =     -311.64809806


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




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time      0.5413: real time      0.5448
    SETDIJ:  cpu time      0.0035: real time      0.0036
     EDDAV:  cpu time     25.8752: real time     26.1062
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      1.3570: real time      1.3677
    MIXING:  cpu time      0.0441: real time      0.0444
    --------------------------------------------
      LOOP:  cpu time     27.8221: real time     28.0677

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) : 0.1638506E-01  (-0.8104479E-03)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5796300 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.377196      0.956948     -2.424756 electrons x Angstroem
 Tr[quadrupol]     -2834.726901

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.225597 eV
 added-field ion interaction         20.464804 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17973E-01    rms(broyden)= 0.17973E-01
  rms(prec ) = 0.26162E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1108
 18.6422 14.3375  4.8521  3.5786  2.4458  1.9221  1.9221  1.6123  1.6123  1.0738
  1.0738  0.8741  0.8741  0.9481  0.8031  0.8031  0.8065  0.7230  0.2009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.94243792
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78078.08753797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.35927595
  PAW double counting   =     14350.31937131   -14383.16286526
  entropy T*S    EENTRO =        -0.01599164
  eigenvalues    EBANDS =     -2022.06114546
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.63905887 eV

  energy without entropy =     -311.62306723  energy(sigma->0) =     -311.63106305


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




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time      0.5413: real time      0.5447
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     24.3788: real time     24.6000
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      1.3718: real time      1.3825
    MIXING:  cpu time      0.0415: real time      0.0418
    --------------------------------------------
      LOOP:  cpu time     26.3412: real time     26.5769

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) : 0.1539949E-01  (-0.2161678E-03)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5721184 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.423603      0.989194     -2.506463 electrons x Angstroem
 Tr[quadrupol]     -2835.180394

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.241057 eV
 added-field ion interaction         21.154407 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90633E-02    rms(broyden)= 0.90631E-02
  rms(prec ) = 0.16775E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1248
 19.3593 15.6039  5.4038  3.5629  2.4589  2.0149  2.0149  1.6686  1.6686  1.0784
  1.0784  0.8748  0.8748  0.9468  0.7994  0.7994  0.8101  0.7230  0.5545  0.2006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.61658019
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78078.55969570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.34020234
  PAW double counting   =     14353.80772217   -14386.64454891
  entropy T*S    EENTRO =        -0.03231570
  eigenvalues    EBANDS =     -2022.21900004
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.62365938 eV

  energy without entropy =     -311.59134367  energy(sigma->0) =     -311.60750152


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




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time      0.5420: real time      0.5457
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     22.9295: real time     23.1487
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.3576: real time      1.3680
    MIXING:  cpu time      0.0386: real time      0.0391
    --------------------------------------------
      LOOP:  cpu time     24.8721: real time     25.1057

 eigenvalue-minimisations  :  3220
 total energy-change (2. order) : 0.4435025E-02  (-0.2803802E-03)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5766408 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.445581      1.004466     -2.545160 electrons x Angstroem
 Tr[quadrupol]     -2835.391085

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.248558 eV
 added-field ion interaction         21.481002 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86813E-02    rms(broyden)= 0.86813E-02
  rms(prec ) = 0.16107E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3250
 22.5288 16.7433  6.1996  4.0707  2.4562  2.0961  1.9965  1.9965  1.6541  1.1412
  1.1412  0.9487  0.9226  0.9226  0.8668  0.8668  0.8145  0.8145  0.7692  0.6735
  0.2006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.93567477
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78075.92728511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.28869405
  PAW double counting   =     14350.27316623   -14383.10385258
  entropy T*S    EENTRO =        -0.02590703
  eigenvalues    EBANDS =     -2025.12711096
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.61922435 eV

  energy without entropy =     -311.59331732  energy(sigma->0) =     -311.60627084


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




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time      0.5394: real time      0.5427
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     23.0529: real time     23.2625
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      1.3573: real time      1.3677
    MIXING:  cpu time      0.0407: real time      0.0409
    --------------------------------------------
      LOOP:  cpu time     24.9961: real time     25.2200

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) : 0.1711840E-01  (-0.2530581E-03)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5713399 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.523358      1.058509     -2.682097 electrons x Angstroem
 Tr[quadrupol]     -2836.104965

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.276024 eV
 added-field ion interaction         22.636743 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10769E-01    rms(broyden)= 0.10769E-01
  rms(prec ) = 0.15891E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4433
 21.1166 21.1166  7.0163  4.6404  2.4406  2.1755  2.1755  2.1064  1.7127  1.3014
  1.3014  1.0004  1.0004  0.9717  0.8755  0.8755  0.8173  0.8173  0.7922  0.7381
  0.5610  0.2006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.06395030
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78074.77171336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.23764187
  PAW double counting   =     14347.46835931   -14380.29577140
  entropy T*S    EENTRO =        -0.03852628
  eigenvalues    EBANDS =     -2027.33344268
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.60210595 eV

  energy without entropy =     -311.56357967  energy(sigma->0) =     -311.58284281


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




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time      0.5434: real time      0.5471
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     23.5941: real time     23.8600
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      1.3569: real time      1.3678
    MIXING:  cpu time      0.0411: real time      0.0413
    --------------------------------------------
      LOOP:  cpu time     25.5417: real time     25.8224

 eigenvalue-minimisations  :  3332
 total energy-change (2. order) : 0.1091439E-01  (-0.3422301E-03)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5780078 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.588875      1.104034     -2.797448 electrons x Angstroem
 Tr[quadrupol]     -2836.645775

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.300277 eV
 added-field ion interaction         23.610304 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11296E-01    rms(broyden)= 0.11296E-01
  rms(prec ) = 0.16009E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4935
 22.1876 22.1876  7.1373  5.0469  2.4555  2.4555  2.4041  1.8350  1.8350  1.5513
  1.5513  1.0888  1.0888  0.8764  0.8764  0.9656  0.8100  0.8100  0.8258  0.8258
  0.7551  0.5804  0.2006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.01325817
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78070.03321781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.19603779
  PAW double counting   =     14341.88169259   -14374.71054334
  entropy T*S    EENTRO =        -0.02730308
  eigenvalues    EBANDS =     -2032.97851218
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59119156 eV

  energy without entropy =     -311.56388848  energy(sigma->0) =     -311.57754002


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




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time      0.5426: real time      0.5461
    SETDIJ:  cpu time      0.0041: real time      0.0042
     EDDAV:  cpu time     24.2789: real time     24.5203
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      1.3560: real time      1.3688
    MIXING:  cpu time      0.0395: real time      0.0398
    --------------------------------------------
      LOOP:  cpu time     26.2223: real time     26.4802

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) : 0.1325403E-01  (-0.3162535E-03)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5629823 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.711188      1.189024     -3.012800 electrons x Angstroem
 Tr[quadrupol]     -2837.688179

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.348288 eV
 added-field ion interaction         25.427858 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29024E-01    rms(broyden)= 0.29024E-01
  rms(prec ) = 0.34593E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5540
 23.3542 23.3542  7.5832  5.5986  2.7808  2.7808  2.3748  1.9864  1.9864  1.5498
  1.5498  1.0845  1.0845  0.8789  0.8789  0.9740  0.8724  0.8724  0.8172  0.8172
  0.7712  0.6594  0.4846  0.2006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        49.78280089
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78068.98906832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.18781931
  PAW double counting   =     14340.04023712   -14372.86886368
  entropy T*S    EENTRO =        -0.05238892
  eigenvalues    EBANDS =     -2035.74587022
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.57793753 eV

  energy without entropy =     -311.52554861  energy(sigma->0) =     -311.55174307


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




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time      0.5410: real time      0.5450
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     24.7497: real time     25.0015
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.3571: real time      1.3672
    MIXING:  cpu time      0.0405: real time      0.0408
    --------------------------------------------
      LOOP:  cpu time     26.6940: real time     26.9601

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.6769630E-02  (-0.2333202E-03)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5693468 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.779155      1.236251     -3.132465 electrons x Angstroem
 Tr[quadrupol]     -2838.199818

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.376505 eV
 added-field ion interaction         26.437831 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11671E-01    rms(broyden)= 0.11671E-01
  rms(prec ) = 0.14741E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5861
 24.2058 24.2058  7.5271  6.2353  3.1234  3.1234  2.4371  1.8594  1.8594  1.7568
  1.7568  1.1094  1.1094  0.9997  0.9997  0.8751  0.8751  0.9647  0.8161  0.8161
  0.7982  0.7640  0.7027  0.5320  0.2006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.76455687
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78064.79447816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.15817918
  PAW double counting   =     14342.01005857   -14374.84367665
  entropy T*S    EENTRO =        -0.04408772
  eigenvalues    EBANDS =     -2040.88911627
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.57116790 eV

  energy without entropy =     -311.52708018  energy(sigma->0) =     -311.54912404


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




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time      0.5455: real time      0.5497
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     23.7839: real time     24.0016
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      1.3544: real time      1.3647
    MIXING:  cpu time      0.0430: real time      0.0433
    --------------------------------------------
      LOOP:  cpu time     25.7331: real time     25.9656

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) : 0.3462804E-02  (-0.2948150E-03)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5665612 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.902317      1.321830     -3.349310 electrons x Angstroem
 Tr[quadrupol]     -2839.168858

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.430436 eV
 added-field ion interaction         28.267982 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20150E-01    rms(broyden)= 0.20150E-01
  rms(prec ) = 0.24296E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7020
 25.5989 25.5989  7.6042  7.6042  3.6522  3.6522  2.4552  2.0567  2.0567  1.7206
  1.7206  1.1451  1.1451  1.0753  1.0753  0.8772  0.8772  0.9277  0.8493  0.8493
  0.7943  0.7943  0.7606  0.6563  0.5035  0.2006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.54077714
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78060.82840945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.11861284
  PAW double counting   =     14346.78562415   -14379.62010697
  entropy T*S    EENTRO =        -0.05105019
  eigenvalues    EBANDS =     -2046.58054890
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56770510 eV

  energy without entropy =     -311.51665490  energy(sigma->0) =     -311.54218000


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




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time      0.5457: real time      0.5495
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time     23.2487: real time     23.4545
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      1.3593: real time      1.3696
    MIXING:  cpu time      0.0439: real time      0.0442
    --------------------------------------------
      LOOP:  cpu time     25.2015: real time     25.4217

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) :-0.7479806E-03  (-0.1782967E-03)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5653489 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.991670      1.383917     -3.506630 electrons x Angstroem
 Tr[quadrupol]     -2839.834321

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.471821 eV
 added-field ion interaction         29.595756 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21100E-01    rms(broyden)= 0.21100E-01
  rms(prec ) = 0.25302E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7817
 26.9232 26.9232  8.2427  8.2427  3.8623  3.8623  2.4528  1.9628  1.9628  1.8963
  1.7390  1.3706  1.3706  1.0821  1.0821  0.8761  0.8761  0.9132  0.9132  0.9529
  0.8066  0.8066  0.8070  0.7651  0.6954  0.5176  0.2006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        53.82716554
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78057.11824570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.09981206
  PAW double counting   =     14345.65367210   -14378.48677738
  entropy T*S    EENTRO =        -0.05257415
  eigenvalues    EBANDS =     -2051.55890184
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56845308 eV

  energy without entropy =     -311.51587893  energy(sigma->0) =     -311.54216600


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




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time      0.5460: real time      0.5500
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time     23.0334: real time     23.2362
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      1.3583: real time      1.3691
    MIXING:  cpu time      0.0461: real time      0.0464
    --------------------------------------------
      LOOP:  cpu time     24.9884: real time     25.2062

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) :-0.1491074E-02  (-0.8822044E-04)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5677575 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.051640      1.425587     -3.612215 electrons x Angstroem
 Tr[quadrupol]     -2840.264137

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.500663 eV
 added-field ion interaction         30.486890 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14166E-01    rms(broyden)= 0.14166E-01
  rms(prec ) = 0.17220E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9358
 28.8427 28.8427  9.0905  9.0905  4.3258  4.3258  2.4555  2.2013  2.2013  1.8188
  1.8188  1.5454  1.5454  1.0773  1.0773  0.9574  0.9574  0.8744  0.8744  0.9535
  0.8043  0.8043  0.7787  0.7716  0.7716  0.6811  0.5148  0.2006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        54.68945837
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78054.22489802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.07865837
  PAW double counting   =     14342.25953870   -14375.09046427
  entropy T*S    EENTRO =        -0.04987702
  eigenvalues    EBANDS =     -2055.29975656
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56994415 eV

  energy without entropy =     -311.52006713  energy(sigma->0) =     -311.54500564


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




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time      0.5437: real time      0.5473
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     23.1062: real time     23.3164
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      1.3556: real time      1.3658
    MIXING:  cpu time      0.0432: real time      0.0434
    --------------------------------------------
      LOOP:  cpu time     25.0560: real time     25.2804

 eigenvalue-minimisations  :  3228
 total energy-change (2. order) :-0.6320519E-02  (-0.1702618E-03)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5709230 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.154945      1.497369     -3.794099 electrons x Angstroem
 Tr[quadrupol]     -2841.006587

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.552351 eV
 added-field ion interaction         32.021978 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45482E-02    rms(broyden)= 0.45482E-02
  rms(prec ) = 0.59988E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.1942
 32.0831 32.0831 10.4249 10.4249  4.6932  4.6932  2.4432  2.4432  2.4200  1.8624
  1.8624  1.5101  1.5101  1.0114  1.0114  1.0809  1.0809  0.8774  0.8774  0.9547
  0.8726  0.8726  0.8055  0.8055  0.7925  0.7422  0.6788  0.5151  0.2006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.17285827
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78049.44703287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.04364517
  PAW double counting   =     14339.29826988   -14372.12728704
  entropy T*S    EENTRO =        -0.04566839
  eigenvalues    EBANDS =     -2061.53844596
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.57626467 eV

  energy without entropy =     -311.53059628  energy(sigma->0) =     -311.55343047


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




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    POTLOK:  cpu time      0.5477: real time      0.5518
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time     22.7979: real time     23.0131
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      1.3616: real time      1.3724
    MIXING:  cpu time      0.0456: real time      0.0459
    --------------------------------------------
      LOOP:  cpu time     24.7597: real time     24.9902

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) :-0.7568599E-02  (-0.7823317E-04)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5685672 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.233810      1.552169     -3.932952 electrons x Angstroem
 Tr[quadrupol]     -2841.588999

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.593520 eV
 added-field ion interaction         33.193896 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93739E-02    rms(broyden)= 0.93739E-02
  rms(prec ) = 0.11431E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.4031
 35.5564 35.5564 11.3947 11.3947  5.3426  4.4012  2.5338  2.5338  2.3313  1.9154
  1.9154  1.5703  1.4272  1.1360  1.1360  1.0898  1.0898  0.9998  0.8776  0.8776
  0.9088  0.9088  0.8065  0.8065  0.8146  0.7600  0.6870  0.5147  0.6050  0.2006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.30360659
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78046.61519785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.02737939
  PAW double counting   =     14337.22169250   -14370.04884267
  entropy T*S    EENTRO =        -0.04941544
  eigenvalues    EBANDS =     -2065.49045208
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.58383327 eV

  energy without entropy =     -311.53441783  energy(sigma->0) =     -311.55912555


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




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time      0.5487: real time      0.5524
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time     23.1114: real time     23.3179
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      1.3624: real time      1.3728
    MIXING:  cpu time      0.0435: real time      0.0438
    --------------------------------------------
      LOOP:  cpu time     25.0699: real time     25.2908

 eigenvalue-minimisations  :  3252
 total energy-change (2. order) :-0.4579244E-02  (-0.4033379E-04)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5679440 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.269357      1.576868     -3.995537 electrons x Angstroem
 Tr[quadrupol]     -2841.833976

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.612560 eV
 added-field ion interaction         33.722109 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10766E-01    rms(broyden)= 0.10766E-01
  rms(prec ) = 0.13107E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.4471
 37.4130 37.4130 11.7658 11.7658  5.4268  4.4509  2.5450  2.5450  2.3059  1.8657
  1.8657  1.6130  1.6130  1.2449  1.2449  1.0797  1.0797  1.0053  0.9127  0.9127
  0.8769  0.8769  0.8087  0.8087  0.7499  0.7499  0.7887  0.7370  0.6805  0.5150
  0.2006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.81277992
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78044.97244120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.02044934
  PAW double counting   =     14336.44354680   -14369.26990859
  entropy T*S    EENTRO =        -0.05060830
  eigenvalues    EBANDS =     -2067.63962676
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.58841251 eV

  energy without entropy =     -311.53780421  energy(sigma->0) =     -311.56310836


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




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time      0.5431: real time      0.5467
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     23.2087: real time     23.4160
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      1.3626: real time      1.3728
    MIXING:  cpu time      0.0434: real time      0.0437
    --------------------------------------------
      LOOP:  cpu time     25.1637: real time     25.3851

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.1895242E-02  (-0.1152691E-04)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5684947 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.283402      1.586628     -4.020266 electrons x Angstroem
 Tr[quadrupol]     -2841.919480

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.620165 eV
 added-field ion interaction         33.930816 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93034E-02    rms(broyden)= 0.93034E-02
  rms(prec ) = 0.11405E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.8308
 43.0718 43.0718 12.6740 12.6740  5.8820  4.9791  2.8234  2.8234  2.4508  2.1250
  2.1250  1.7058  1.7058  1.2147  1.2147  1.1420  1.1420  1.0236  1.0236  0.8774
  0.8774  0.9667  0.8731  0.8731  0.8104  0.8104  0.8109  0.7569  0.6827  0.6597
  0.5150  0.2006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.01388196
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78044.00098983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.01722075
  PAW double counting   =     14337.12434249   -14369.95124249
  entropy T*S    EENTRO =        -0.04999922
  eigenvalues    EBANDS =     -2068.81091770
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59030776 eV

  energy without entropy =     -311.54030853  energy(sigma->0) =     -311.56530815


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




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time      0.5339: real time      0.5376
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     21.0267: real time     21.2153
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      1.3523: real time      1.3627
    MIXING:  cpu time      0.0461: real time      0.0464
    --------------------------------------------
      LOOP:  cpu time     22.9631: real time     23.1662

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) :-0.6174785E-02  (-0.4181697E-04)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5667286 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.330050      1.619041     -4.102397 electrons x Angstroem
 Tr[quadrupol]     -2842.233978

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.645763 eV
 added-field ion interaction         34.623996 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13731E-01    rms(broyden)= 0.13731E-01
  rms(prec ) = 0.16576E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.8479
 44.6428 44.6428 12.9118 12.9118  6.1632  5.1900  2.9193  2.9193  2.3864  2.1172
  2.1172  1.7219  1.7219  1.4349  1.4349  1.0496  1.0496  1.0739  1.0739  0.8784
  0.8784  0.9715  0.8387  0.8387  0.8744  0.8220  0.8220  0.7844  0.7112  0.6806
  0.6806  0.5150  0.2006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.68146374
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78041.54551621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.01172918
  PAW double counting   =     14338.19731533   -14371.02456065
  entropy T*S    EENTRO =        -0.05272718
  eigenvalues    EBANDS =     -2071.93158303
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59648254 eV

  energy without entropy =     -311.54375536  energy(sigma->0) =     -311.57011895


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




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    POTLOK:  cpu time      0.5385: real time      0.5421
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     24.0040: real time     24.2209
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      1.3742: real time      1.3852
    MIXING:  cpu time      0.0539: real time      0.0542
    --------------------------------------------
      LOOP:  cpu time     25.9753: real time     26.2071

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) :-0.9786681E-03  (-0.7669177E-05)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5675921 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.338920      1.625204     -4.118013 electrons x Angstroem
 Tr[quadrupol]     -2842.275121

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.650689 eV
 added-field ion interaction         34.755796 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11273E-01    rms(broyden)= 0.11273E-01
  rms(prec ) = 0.13651E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.9079
 46.4847 46.4847 13.2109 13.2109  6.6753  5.3110  3.1072  3.1072  2.4578  2.2257
  2.2257  1.8019  1.8019  1.5179  1.5179  1.1262  1.1262  0.2006  1.0493  1.0493
  0.9289  0.9289  0.8772  0.8772  0.8829  0.8829  0.8759  0.8087  0.8087  0.7727
  0.6987  0.6593  0.6593  0.5150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.80833833
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78040.38586698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.00820397
  PAW double counting   =     14337.55306753   -14370.38022581
  entropy T*S    EENTRO =        -0.05154328
  eigenvalues    EBANDS =     -2073.21683126
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59746121 eV

  energy without entropy =     -311.54591793  energy(sigma->0) =     -311.57168957


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




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    POTLOK:  cpu time      0.5355: real time      0.5396
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     21.8571: real time     22.1526
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      1.3510: real time      1.3618
    MIXING:  cpu time      0.0459: real time      0.0462
    --------------------------------------------
      LOOP:  cpu time     23.7943: real time     24.1050

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.8856805E-03  (-0.1326505E-04)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5695892 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.349479      1.632542     -4.136605 electrons x Angstroem
 Tr[quadrupol]     -2842.302205

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.656577 eV
 added-field ion interaction         34.912711 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56124E-02    rms(broyden)= 0.56124E-02
  rms(prec ) = 0.69766E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.8600
 46.9626 46.9626 13.4252 13.4252  6.9468  5.4214  3.3683  2.9128  2.7686  2.2126
  2.2126  1.7700  1.7700  1.6526  1.6526  1.2119  1.2119  0.2006  1.0571  1.0571
  0.9317  0.9317  0.8774  0.8774  0.8568  0.8568  0.9075  0.8134  0.8134  0.7939
  0.5150  0.7296  0.6791  0.6791  0.6349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.95936484
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78038.19630510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.00302394
  PAW double counting   =     14337.29558280   -14370.12289197
  entropy T*S    EENTRO =        -0.04864497
  eigenvalues    EBANDS =     -2075.55587271
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59834689 eV

  energy without entropy =     -311.54970192  energy(sigma->0) =     -311.57402440


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




--------------------------------------- Iteration      1(  41)  ---------------------------------------


    POTLOK:  cpu time      0.5354: real time      0.5437
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     21.6692: real time     21.8965
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      1.3553: real time      1.3684
    MIXING:  cpu time      0.0509: real time      0.0514
    --------------------------------------------
      LOOP:  cpu time     23.6154: real time     23.8646

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.9919983E-03  (-0.7073428E-05)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5691305 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.358467      1.638787     -4.152429 electrons x Angstroem
 Tr[quadrupol]     -2842.338219

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.661610 eV
 added-field ion interaction         35.046263 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66139E-02    rms(broyden)= 0.66139E-02
  rms(prec ) = 0.81055E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.7875
 46.5504 46.5504 13.6116 13.6116  7.0824  5.8425  3.8552  2.9040  2.5104  2.4269
  2.4269  1.9743  1.8045  1.8045  1.5980  0.2006  1.2283  1.2283  1.0567  1.0567
  0.9756  0.9756  0.9893  0.8808  0.8808  0.8718  0.8718  0.9327  0.8092  0.8092
  0.7942  0.7425  0.5150  0.6714  0.6714  0.6339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.08788313
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78036.67653251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.00117653
  PAW double counting   =     14337.58009577   -14370.40666459
  entropy T*S    EENTRO =        -0.04931003
  eigenvalues    EBANDS =     -2077.20338346
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59933889 eV

  energy without entropy =     -311.55002885  energy(sigma->0) =     -311.57468387


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




--------------------------------------- Iteration      1(  42)  ---------------------------------------


    POTLOK:  cpu time      0.5397: real time      0.5435
    SETDIJ:  cpu time      0.0038: real time      0.0039
     EDDAV:  cpu time     22.1907: real time     22.4179
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      1.3521: real time      1.3653
    MIXING:  cpu time      0.0502: real time      0.0505
    --------------------------------------------
      LOOP:  cpu time     24.1383: real time     24.3829

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) : 0.6367247E-03  (-0.1390144E-04)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5693702 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.355879      1.636989     -4.147872 electrons x Angstroem
 Tr[quadrupol]     -2842.256373

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.660159 eV
 added-field ion interaction         35.007808 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56461E-02    rms(broyden)= 0.56461E-02
  rms(prec ) = 0.68675E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.7703
 46.7438 46.7438 13.8653 13.8653  7.6080  6.2276  4.4568  3.0416  2.5500  2.5500
  2.2827  2.2827  1.8405  1.8405  1.6264  1.3516  1.1984  1.1984  0.2006  1.0776
  1.0776  0.9989  0.9989  0.8572  0.8572  0.8689  0.8689  0.8810  0.8810  0.8061
  0.8061  0.8153  0.7529  0.5150  0.6589  0.6589  0.6479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.05087936
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78034.57170337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.99886442
  PAW double counting   =     14336.10431071   -14368.92954536
  entropy T*S    EENTRO =        -0.04865071
  eigenvalues    EBANDS =     -2079.27025350
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59870216 eV

  energy without entropy =     -311.55005146  energy(sigma->0) =     -311.57437681


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




--------------------------------------- Iteration      1(  43)  ---------------------------------------


    POTLOK:  cpu time      0.5477: real time      0.5518
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     22.7933: real time     23.0142
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      1.3597: real time      1.3701
    MIXING:  cpu time      0.0486: real time      0.0492
    --------------------------------------------
      LOOP:  cpu time     24.7541: real time     24.9900

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.1240941E-02  (-0.1084602E-04)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5717802 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.348338      1.631749     -4.134595 electrons x Angstroem
 Tr[quadrupol]     -2842.108013

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.655940 eV
 added-field ion interaction         34.895746 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11698E-02    rms(broyden)= 0.11697E-02
  rms(prec ) = 0.17060E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.7461
 46.3573 46.3573 14.2437 14.2437  8.4973  6.9476  4.9614  3.2534  2.5379  2.5379
  2.4289  2.4289  1.8149  1.8149  1.7365  1.4982  0.2006  1.2539  1.2539  1.0615
  1.0615  1.0194  1.0194  0.8510  0.8510  0.8715  0.8715  0.8918  0.8918  0.9219
  0.8056  0.8056  0.8231  0.7556  0.5150  0.6680  0.6496  0.6496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.94303768
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78031.86056388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.99397426
  PAW double counting   =     14336.20150046   -14369.02653980
  entropy T*S    EENTRO =        -0.04504033
  eigenvalues    EBANDS =     -2081.87122591
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59746122 eV

  energy without entropy =     -311.55242090  energy(sigma->0) =     -311.57494106


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




--------------------------------------- Iteration      1(  44)  ---------------------------------------


    POTLOK:  cpu time      0.5434: real time      0.5473
    SETDIJ:  cpu time      0.0037: real time      0.0038
     EDDAV:  cpu time     21.7820: real time     21.9843
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      1.3567: real time      1.3675
    MIXING:  cpu time      0.0514: real time      0.0518
    --------------------------------------------
      LOOP:  cpu time     23.7388: real time     23.9563

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) : 0.6728767E-03  (-0.4094276E-05)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5718292 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.342238      1.627510     -4.123856 electrons x Angstroem
 Tr[quadrupol]     -2842.020047

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.652536 eV
 added-field ion interaction         34.805107 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16828E-02    rms(broyden)= 0.16828E-02
  rms(prec ) = 0.21854E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.7538
 46.1314 46.1314 14.7734 14.7734 10.2390  7.1829  5.2165  3.4362  2.8580  2.8580
  2.1958  2.1958  2.1669  1.7272  1.7272  1.6487  1.6487  1.2179  1.2179  0.2006
  1.0561  1.0561  0.9883  0.9883  0.8377  0.8377  0.8738  0.8738  0.9212  0.8785
  0.8785  0.8085  0.8085  0.8068  0.7478  0.5150  0.6676  0.6676  0.6373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.85580186
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78031.13558391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.99460596
  PAW double counting   =     14337.29766654   -14370.12332054
  entropy T*S    EENTRO =        -0.04454183
  eigenvalues    EBANDS =     -2082.50881272
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59678835 eV

  energy without entropy =     -311.55224652  energy(sigma->0) =     -311.57451743


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




--------------------------------------- Iteration      1(  45)  ---------------------------------------


    POTLOK:  cpu time      0.5342: real time      0.5380
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     20.3743: real time     20.5593
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      1.3504: real time      1.3606
    MIXING:  cpu time      0.0516: real time      0.0520
    --------------------------------------------
      LOOP:  cpu time     22.3155: real time     22.5150

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.7418018E-03  (-0.3531042E-05)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5718383 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.335184      1.622609     -4.111436 electrons x Angstroem
 Tr[quadrupol]     -2841.892553

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.648612 eV
 added-field ion interaction         34.700288 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14990E-02    rms(broyden)= 0.14990E-02
  rms(prec ) = 0.19364E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.8267
 45.8306 45.8306 19.1285 13.0912 13.0912  7.2458  5.4753  3.9854  2.9121  2.6944
  2.6944  2.2813  2.1301  2.1301  1.6793  1.6793  1.5754  0.2006  1.2291  1.2291
  1.0804  1.0804  1.0274  1.0274  0.8427  0.8427  0.8736  0.8736  0.9858  0.8737
  0.8737  0.9004  0.8093  0.8093  0.8164  0.7512  0.5150  0.6660  0.6660  0.6398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.75490681
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78030.38451757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.99490189
  PAW double counting   =     14337.42821309   -14370.25451146
  entropy T*S    EENTRO =        -0.04454998
  eigenvalues    EBANDS =     -2083.15788562
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59604654 eV

  energy without entropy =     -311.55149656  energy(sigma->0) =     -311.57377155


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




--------------------------------------- Iteration      1(  46)  ---------------------------------------


    POTLOK:  cpu time      0.5332: real time      0.5369
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     23.0745: real time     23.2776
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      1.3563: real time      1.3664
    MIXING:  cpu time      0.0531: real time      0.0535
    --------------------------------------------
      LOOP:  cpu time     25.0215: real time     25.2390

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) : 0.6564229E-03  (-0.2952996E-05)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5714261 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.329657      1.618768     -4.101705 electrons x Angstroem
 Tr[quadrupol]     -2841.763435

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.645545 eV
 added-field ion interaction         34.618153 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42719E-03    rms(broyden)= 0.42718E-03
  rms(prec ) = 0.91714E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.9014
 45.6442 45.6442 24.6634 13.1886 13.1886  7.2051  5.9210  4.2815  3.1024  2.7264
  2.4588  2.4588  2.4290  1.9339  1.6232  1.6232  1.6986  1.6986  0.2006  1.1915
  1.1915  1.0654  1.0654  0.8429  0.8429  0.9927  0.9927  0.8739  0.8739  0.9538
  0.9538  0.8775  0.8775  0.8071  0.8071  0.8184  0.7528  0.5150  0.6655  0.6655
  0.6405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.67583896
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78029.64109158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.99551245
  PAW double counting   =     14337.53469494   -14370.36074330
  entropy T*S    EENTRO =        -0.04509933
  eigenvalues    EBANDS =     -2083.82189855
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59539012 eV

  energy without entropy =     -311.55029079  energy(sigma->0) =     -311.57284045


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




--------------------------------------- Iteration      1(  47)  ---------------------------------------


    POTLOK:  cpu time      0.5378: real time      0.5415
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     22.0193: real time     22.2111
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      1.3604: real time      1.3705
    MIXING:  cpu time      0.0541: real time      0.0545
    --------------------------------------------
      LOOP:  cpu time     23.9762: real time     24.1822

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.3592639E-03  (-0.2648060E-05)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5713015 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.326469      1.616553     -4.096091 electrons x Angstroem
 Tr[quadrupol]     -2841.620950

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.643779 eV
 added-field ion interaction         34.570776 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38011E-03    rms(broyden)= 0.38011E-03
  rms(prec ) = 0.83425E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.9312
 45.5982 45.5982 28.3633 13.2441 13.2441  7.0509  6.5586  4.5220  3.1267  3.1267
  2.4770  2.4770  2.4175  1.9022  1.9022  1.6761  1.6761  1.4838  1.3411  0.2006
  1.1584  1.1584  1.0820  1.0820  0.9661  0.9661  0.8469  0.8469  0.8730  0.8730
  0.9287  0.9287  0.8706  0.8706  0.8073  0.8073  0.8182  0.7526  0.5150  0.6654
  0.6654  0.6404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.63022778
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78029.00098914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.99499572
  PAW double counting   =     14337.36791822   -14370.19383233
  entropy T*S    EENTRO =        -0.04521442
  eigenvalues    EBANDS =     -2084.41553298
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59503086 eV

  energy without entropy =     -311.54981644  energy(sigma->0) =     -311.57242365


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




--------------------------------------- Iteration      1(  48)  ---------------------------------------


    POTLOK:  cpu time      0.5396: real time      0.5431
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     19.7585: real time     19.9409
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      1.3557: real time      1.3658
    MIXING:  cpu time      0.0550: real time      0.0555
    --------------------------------------------
      LOOP:  cpu time     21.7153: real time     21.9119

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) :-0.4718051E-04  (-0.1931407E-05)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5716276 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.326561      1.616617     -4.096254 electrons x Angstroem
 Tr[quadrupol]     -2841.506250

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.643831 eV
 added-field ion interaction         34.572152 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83424E-03    rms(broyden)= 0.83424E-03
  rms(prec ) = 0.11975E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.9197
 45.1572 45.1572 31.2118 13.3132 13.3132  7.2691  6.8727  4.6808  3.4401  2.8312
  2.5666  2.5666  2.4054  2.1809  1.8389  1.8389  1.6136  1.4744  1.4744  0.2006
  1.1727  1.1727  1.0720  1.0720  1.0878  0.9686  0.9686  0.8405  0.8405  0.8733
  0.8733  0.8785  0.8785  0.8834  0.8834  0.8087  0.8087  0.8207  0.7525  0.5150
  0.6654  0.6654  0.6402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.63155232
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78028.64770827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.99451532
  PAW double counting   =     14337.52279659   -14370.34891204
  entropy T*S    EENTRO =        -0.04468470
  eigenvalues    EBANDS =     -2084.77003355
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59507804 eV

  energy without entropy =     -311.55039334  energy(sigma->0) =     -311.57273569


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




--------------------------------------- Iteration      1(  49)  ---------------------------------------


    POTLOK:  cpu time      0.5553: real time      0.5599
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     21.8573: real time     22.0510
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      1.3542: real time      1.3645
    MIXING:  cpu time      0.0571: real time      0.0577
    --------------------------------------------
      LOOP:  cpu time     23.8287: real time     24.0380

 eigenvalue-minimisations  :  2948
 total energy-change (2. order) :-0.6467238E-03  (-0.5004708E-05)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5710450 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.331361      1.619952     -4.104705 electrons x Angstroem
 Tr[quadrupol]     -2841.375521

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.646490 eV
 added-field ion interaction         34.643475 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94155E-03    rms(broyden)= 0.94154E-03
  rms(prec ) = 0.12660E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.9418
 45.0626 45.0626 33.8463 13.3236 13.3236  7.4270  7.4270  4.9825  3.8000  3.1461
  2.4784  2.4784  2.4359  2.4359  1.9011  1.9011  1.5653  1.5653  1.4727  1.4727
  0.2006  1.1553  1.1553  1.0819  1.0819  0.9834  0.9834  0.8412  0.8412  0.8737
  0.8737  0.9737  0.9737  0.8659  0.8659  0.9055  0.8081  0.8081  0.8218  0.7525
  0.5150  0.6654  0.6654  0.6403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.70021622
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78028.95148322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.99548711
  PAW double counting   =     14337.63125042   -14370.45745753
  entropy T*S    EENTRO =        -0.04575062
  eigenvalues    EBANDS =     -2084.53538344
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59572476 eV

  energy without entropy =     -311.54997414  energy(sigma->0) =     -311.57284945


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




--------------------------------------- Iteration      1(  50)  ---------------------------------------


    POTLOK:  cpu time      0.5435: real time      0.5473
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     18.0662: real time     18.2282
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      1.3572: real time      1.3678
    MIXING:  cpu time      0.0570: real time      0.0575
    --------------------------------------------
      LOOP:  cpu time     20.0293: real time     20.2063

 eigenvalue-minimisations  :  2248
 total energy-change (2. order) :-0.4888377E-03  (-0.8350016E-06)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5710003 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.334870      1.622390     -4.110883 electrons x Angstroem
 Tr[quadrupol]     -2841.138355

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.648437 eV
 added-field ion interaction         34.695618 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11258E-02    rms(broyden)= 0.11258E-02
  rms(prec ) = 0.14340E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.4433
 44.7011 44.7011 35.6227 13.2930 13.2930  8.9657  7.4408  5.5183  4.2148  3.0924
  2.7172  2.7172  2.4665  2.2950  2.0674  2.0674  1.6088  1.6088  1.4734  1.4734
  0.1926  1.1169  1.1169  1.0056  1.0056  0.8275  0.8275  0.5340  1.0232  0.8866
  0.8866  0.6447  0.6564  0.6564  0.7458  0.7458  0.9072  0.9072  0.8531  0.8531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.75041109
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78028.33339966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.99514629
  PAW double counting   =     14337.81614266   -14370.64233050
  entropy T*S    EENTRO =        -0.04589284
  eigenvalues    EBANDS =     -2085.20368694
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59621360 eV

  energy without entropy =     -311.55032076  energy(sigma->0) =     -311.57326718


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




--------------------------------------- Iteration      1(  51)  ---------------------------------------


    POTLOK:  cpu time      0.5444: real time      0.5483
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     18.1676: real time     18.3342
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      1.3648: real time      1.3756
    MIXING:  cpu time      0.0523: real time      0.0527
    --------------------------------------------
      LOOP:  cpu time     20.1335: real time     20.3152

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) :-0.7494199E-03  (-0.7792074E-06)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5708338 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.340628      1.626392     -4.121022 electrons x Angstroem
 Tr[quadrupol]     -2840.896494

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.651640 eV
 added-field ion interaction         34.781190 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14864E-02    rms(broyden)= 0.14864E-02
  rms(prec ) = 0.18392E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.4945
 44.4861 44.4861 37.8692 13.5347 13.5347 11.7821  7.2596  6.1093  4.4802  3.2801
  2.6623  2.6623  2.4888  2.2976  2.1654  2.1654  1.6607  1.6607  0.1913  1.4935
  1.3901  1.3901  1.1488  1.1488  0.5324  0.8296  0.8296  0.9812  0.9812  1.0229
  0.6431  0.6558  0.6558  0.8848  0.8848  0.7515  0.7515  0.9044  0.9044  0.8567
  0.8567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.83278109
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.86007936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.99501446
  PAW double counting   =     14337.81685587   -14370.64308889
  entropy T*S    EENTRO =        -0.04617658
  eigenvalues    EBANDS =     -2085.75966590
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59696302 eV

  energy without entropy =     -311.55078644  energy(sigma->0) =     -311.57387473


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




--------------------------------------- Iteration      1(  52)  ---------------------------------------


    POTLOK:  cpu time      0.5511: real time      0.5547
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     17.6033: real time     17.7611
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      1.3848: real time      1.3955
    MIXING:  cpu time      0.0542: real time      0.0546
    --------------------------------------------
      LOOP:  cpu time     19.5985: real time     19.7711

 eigenvalue-minimisations  :  2176
 total energy-change (2. order) :-0.3386129E-03  (-0.5186022E-06)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5707197 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.343314      1.628258     -4.125750 electrons x Angstroem
 Tr[quadrupol]     -2840.638643

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.653136 eV
 added-field ion interaction         34.821096 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17521E-02    rms(broyden)= 0.17521E-02
  rms(prec ) = 0.21349E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.5343
 44.4035 44.4035 38.7814 15.2900 13.6519 13.6519  7.0437  6.6046  4.5665  3.6989
  2.7030  2.7030  2.5064  2.5064  2.3029  2.0017  2.0017  1.5763  1.5763  1.4479
  1.4479  0.1909  1.1280  1.1280  1.1227  1.0232  1.0232  0.8306  0.8306  0.5342
  0.9113  0.9113  0.6428  0.6554  0.6554  0.7532  0.7532  0.9715  0.8961  0.8961
  0.8572  0.8572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.87119042
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.38010448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.99504777
  PAW double counting   =     14337.70786169   -14370.53392978
  entropy T*S    EENTRO =        -0.04634338
  eigenvalues    EBANDS =     -2086.27842016
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59730163 eV

  energy without entropy =     -311.55095825  energy(sigma->0) =     -311.57412994


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




--------------------------------------- Iteration      1(  53)  ---------------------------------------


    POTLOK:  cpu time      0.6730: real time      0.6775
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     18.5005: real time     18.7409
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      1.3656: real time      1.3781
    MIXING:  cpu time      0.0550: real time      0.0554
    --------------------------------------------
      LOOP:  cpu time     20.5982: real time     20.8561

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) :-0.3104451E-03  (-0.4100698E-06)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5709162 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.345703      1.629918     -4.129957 electrons x Angstroem
 Tr[quadrupol]     -2840.372823

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.654469 eV
 added-field ion interaction         34.856604 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11801E-02    rms(broyden)= 0.11801E-02
  rms(prec ) = 0.14512E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.5343
 44.2322 44.2322 40.5237 17.5327 13.6164 13.6164  6.9583  6.9583  4.6919  3.8745
  2.9081  2.6665  2.6665  2.4632  2.2836  2.0131  2.0131  1.7623  0.1955  1.4540
  1.4540  1.5188  1.1300  1.1300  0.5212  0.8148  0.8148  1.0938  1.0938  1.0833
  0.9649  0.9649  0.6551  0.6551  0.6476  0.7467  0.7467  0.8765  0.8765  0.9163
  0.9163  0.8468  0.8468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.90536589
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78026.93551627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.99405197
  PAW double counting   =     14337.48451793   -14370.31052839
  entropy T*S    EENTRO =        -0.04603873
  eigenvalues    EBANDS =     -2086.75686076
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59761208 eV

  energy without entropy =     -311.55157335  energy(sigma->0) =     -311.57459271


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




--------------------------------------- Iteration      1(  54)  ---------------------------------------


    POTLOK:  cpu time      0.5531: real time      0.5571
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     17.3247: real time     17.5002
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      1.3840: real time      1.3953
    MIXING:  cpu time      0.0564: real time      0.0568
    --------------------------------------------
      LOOP:  cpu time     19.3237: real time     19.5149

 eigenvalue-minimisations  :  2072
 total energy-change (2. order) :-0.3095714E-03  (-0.3945340E-06)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5709406 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.348125      1.631601     -4.134220 electrons x Angstroem
 Tr[quadrupol]     -2840.144601

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.655821 eV
 added-field ion interaction         34.892584 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10944E-02    rms(broyden)= 0.10944E-02
  rms(prec ) = 0.13417E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.5429
 44.3847 44.3847 40.8871 20.0691 13.4383 13.4383  7.1085  7.1085  4.8717  4.2573
  2.9686  2.9686  2.5401  2.5401  2.3171  2.0121  1.9929  1.9929  0.1931  1.5667
  1.4867  1.4867  1.3502  1.3502  1.1275  1.1275  0.5283  0.8228  0.8228  0.9862
  0.9862  0.6419  0.6578  0.6578  0.7546  0.7546  0.8943  0.8943  0.8498  0.8498
  0.9265  0.9265  0.9811  0.9811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.93999428
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78026.50383779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.99350830
  PAW double counting   =     14337.37088879   -14370.19678759
  entropy T*S    EENTRO =        -0.04601672
  eigenvalues    EBANDS =     -2087.22306718
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59792165 eV

  energy without entropy =     -311.55190492  energy(sigma->0) =     -311.57491329


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




--------------------------------------- Iteration      1(  55)  ---------------------------------------


    POTLOK:  cpu time      0.5506: real time      0.5542
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time     17.3217: real time     17.4724
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      1.3680: real time      1.3785
    MIXING:  cpu time      0.0570: real time      0.0574
    --------------------------------------------
      LOOP:  cpu time     19.3060: real time     19.4713

 eigenvalue-minimisations  :  2084
 total energy-change (2. order) :-0.9409037E-04  (-0.7300204E-06)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5709404 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.348719      1.632014     -4.135266 electrons x Angstroem
 Tr[quadrupol]     -2839.752519

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.656153 eV
 added-field ion interaction         34.901414 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10976E-02    rms(broyden)= 0.10976E-02
  rms(prec ) = 0.13146E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.2037
 59.9311 31.8876 22.6899 18.8463 10.6813  7.3000  5.9054  5.0581  3.6523  3.2518
  2.9302  2.5811  2.5811  2.2819  2.0235  2.0235  2.0192  0.3813  0.3813  1.7183
  1.7183  1.3392  1.3392  1.1485  1.1485  1.2584  1.1725  1.0170  1.0170  0.8248
  0.8248  0.6307  0.6647  0.6647  0.7089  0.8909  0.8909  1.0000  0.8816  0.8816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.94849259
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78025.92893264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.99290749
  PAW double counting   =     14337.43204624   -14370.25794803
  entropy T*S    EENTRO =        -0.04600056
  eigenvalues    EBANDS =     -2087.80597711
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59801574 eV

  energy without entropy =     -311.55201517  energy(sigma->0) =     -311.57501546


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




--------------------------------------- Iteration      1(  56)  ---------------------------------------


    POTLOK:  cpu time      0.5566: real time      0.5605
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     16.9869: real time     17.1413
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      1.3531: real time      1.3632
    MIXING:  cpu time      0.0517: real time      0.0521
    --------------------------------------------
      LOOP:  cpu time     18.9568: real time     19.1257

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) :-0.2015305E-03  (-0.6703436E-06)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5713116 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.350135      1.632998     -4.137760 electrons x Angstroem
 Tr[quadrupol]     -2839.500076

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.656944 eV
 added-field ion interaction         34.922460 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17345E-03    rms(broyden)= 0.17343E-03
  rms(prec ) = 0.22084E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.2050
 59.8386 31.8799 24.8050 18.7425 10.6198  7.5771  5.8292  5.8292  3.6752  3.5178
  2.8254  2.8254  2.6782  2.3399  2.1890  2.0566  2.0566  1.9062  0.3942  0.3942
  1.6450  1.6450  1.3985  1.3020  1.3020  1.1029  1.1029  0.8272  0.8272  0.6276
  0.6677  0.6677  1.0406  1.0406  0.7439  0.9090  0.9090  0.9738  0.8708  0.9104
  0.9104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.96874685
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78025.41780558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.99185837
  PAW double counting   =     14337.43146595   -14370.25742425
  entropy T*S    EENTRO =        -0.04540452
  eigenvalues    EBANDS =     -2088.33705037
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59821727 eV

  energy without entropy =     -311.55281275  energy(sigma->0) =     -311.57551501


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




--------------------------------------- Iteration      1(  57)  ---------------------------------------


    POTLOK:  cpu time      0.5624: real time      0.5662
    SETDIJ:  cpu time      0.0031: real time      0.0032
     EDDAV:  cpu time     18.3945: real time     18.5576
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      1.3849: real time      1.3953
    MIXING:  cpu time      0.0438: real time      0.0441
    --------------------------------------------
      LOOP:  cpu time     20.3907: real time     20.5685

 eigenvalue-minimisations  :  2316
 total energy-change (2. order) :-0.2758961E-03  (-0.4125224E-06)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5713109 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.351874      1.634206     -4.140821 electrons x Angstroem
 Tr[quadrupol]     -2839.305531

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.657917 eV
 added-field ion interaction         34.948295 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97148E-04    rms(broyden)= 0.97146E-04
  rms(prec ) = 0.13127E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.2672
 60.9797 29.4452 29.4452 18.7189 10.7552  9.0393  6.2845  6.2845  3.8832  3.6360
  2.8842  2.7256  2.7256  2.3394  2.3394  2.0557  2.0557  2.2264  1.9455  0.3950
  0.3950  1.4501  1.4501  1.3374  1.3374  1.0648  1.0648  1.1682  0.8127  0.8127
  0.6283  0.6669  0.6669  1.0260  1.0260  0.9139  0.9139  0.7460  0.9087  0.9087
  0.9187  0.8409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.99360883
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78025.22355238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.99144618
  PAW double counting   =     14337.41713226   -14370.24304469
  entropy T*S    EENTRO =        -0.04544349
  eigenvalues    EBANDS =     -2088.55603617
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59849316 eV

  energy without entropy =     -311.55304967  energy(sigma->0) =     -311.57577142


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




--------------------------------------- Iteration      1(  58)  ---------------------------------------


    POTLOK:  cpu time      0.5595: real time      0.5636
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     16.0462: real time     16.1934
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      1.3647: real time      1.3754
    MIXING:  cpu time      0.0548: real time      0.0553
    --------------------------------------------
      LOOP:  cpu time     18.0309: real time     18.1935

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.2674751E-03  (-0.1409271E-06)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5712749 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.353646      1.635437     -4.143942 electrons x Angstroem
 Tr[quadrupol]     -2839.183916

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.658909 eV
 added-field ion interaction         34.974632 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12005E-03    rms(broyden)= 0.12005E-03
  rms(prec ) = 0.14350E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.3332
 61.9039 31.0751 31.0751 18.7808 11.7795 10.0025  6.6326  6.1420  4.0601  3.6258
  2.9158  2.8197  2.8197  2.0798  2.0798  2.2736  2.2736  2.2500  0.3929  0.3929
  1.8249  1.5133  1.5133  1.3162  1.3162  1.0858  1.0858  0.8254  0.8254  0.6287
  0.6671  0.6671  1.1611  1.1611  0.7302  1.0059  1.0059  1.0003  1.0003  0.9076
  0.9076  0.8490  0.9542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.01895471
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78025.03221259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.99108174
  PAW double counting   =     14337.34851684   -14370.17442914
  entropy T*S    EENTRO =        -0.04549849
  eigenvalues    EBANDS =     -2088.77256999
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59876064 eV

  energy without entropy =     -311.55326215  energy(sigma->0) =     -311.57601140


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




--------------------------------------- Iteration      1(  59)  ---------------------------------------


    POTLOK:  cpu time      0.5655: real time      0.5695
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     15.9769: real time     16.1173
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      1.3637: real time      1.3747
    MIXING:  cpu time      0.0616: real time      0.0620
    --------------------------------------------
      LOOP:  cpu time     17.9725: real time     18.1284

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.5956854E-04  (-0.8563346E-07)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5712537 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.353970      1.635662     -4.144511 electrons x Angstroem
 Tr[quadrupol]     -2839.118610

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.659090 eV
 added-field ion interaction         34.979435 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15145E-03    rms(broyden)= 0.15145E-03
  rms(prec ) = 0.18176E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.5705
 63.2871 35.5367 35.5367 18.5838 14.2328 10.6437  6.9441  6.0321  4.3494  3.6533
  3.2886  2.8061  2.8061  2.0558  2.0558  2.2438  2.2438  2.0958  2.0958  2.0893
  0.3927  0.3927  1.4632  1.4632  1.3279  1.3279  1.1036  1.1036  1.1781  0.8141
  0.8141  1.0356  1.0356  1.0169  1.0169  0.6282  0.6657  0.6657  0.9201  0.9201
  0.7245  0.8325  0.8325  0.8441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.02357624
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78024.89693960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.99079135
  PAW double counting   =     14337.36905192   -14370.19493103
  entropy T*S    EENTRO =        -0.04553751
  eigenvalues    EBANDS =     -2088.91222786
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59882021 eV

  energy without entropy =     -311.55328270  energy(sigma->0) =     -311.57605145


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




--------------------------------------- Iteration      1(  60)  ---------------------------------------


    POTLOK:  cpu time      0.5667: real time      0.5708
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     16.1107: real time     16.2580
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      1.3708: real time      1.3811
    MIXING:  cpu time      0.0547: real time      0.0553
    --------------------------------------------
      LOOP:  cpu time     18.1081: real time     18.2704

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.2977934E-04  (-0.8985837E-07)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5713219 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.354043      1.635713     -4.144640 electrons x Angstroem
 Tr[quadrupol]     -2839.054411

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.659131 eV
 added-field ion interaction         34.980527 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80210E-04    rms(broyden)= 0.80208E-04
  rms(prec ) = 0.98581E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.7088
 58.0475 36.7193 36.7193 14.6427 14.6427  7.7864  6.0238  4.8923  4.5775  3.4927
  2.9831  2.5297  2.5297  2.4388  2.4388  2.3113  2.3113  0.4039  0.4039  1.7382
  1.7382  1.4029  1.4029  1.4108  1.4108  1.0965  1.0965  1.1824  0.9460  0.9460
  0.7914  0.7914  0.9932  0.9932  1.0106  0.8520  0.7442  0.6284  0.6396  0.6436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.02462757
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78024.77956164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.99042050
  PAW double counting   =     14337.37474238   -14370.20060745
  entropy T*S    EENTRO =        -0.04542288
  eigenvalues    EBANDS =     -2089.03044475
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59884999 eV

  energy without entropy =     -311.55342710  energy(sigma->0) =     -311.57613855


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




--------------------------------------- Iteration      1(  61)  ---------------------------------------


    POTLOK:  cpu time      0.5625: real time      0.5664
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time     16.0576: real time     16.1977
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      1.3679: real time      1.3787
    MIXING:  cpu time      0.0519: real time      0.0523
    --------------------------------------------
      LOOP:  cpu time     18.0438: real time     18.1990

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.9083784E-04  (-0.6786793E-07)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5713096 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.354653      1.636137     -4.145713 electrons x Angstroem
 Tr[quadrupol]     -2839.043696

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.659472 eV
 added-field ion interaction         34.989585 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53501E-04    rms(broyden)= 0.53501E-04
  rms(prec ) = 0.66434E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.8376
 62.5921 41.2363 35.6657 15.2652 14.7363  7.8192  6.0527  5.0559  4.5796  3.4944
  3.0157  2.7460  2.7460  2.4347  2.3329  2.3329  0.4017  0.4017  1.9278  1.9278
  1.9854  1.7049  1.2052  1.2052  1.4605  1.4605  1.4186  1.2943  1.0374  1.0374
  0.9477  0.9477  0.9688  0.8000  0.8000  0.6214  0.6428  0.6428  0.7756  0.7756
  0.8443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.03334387
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78024.79020981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.99040390
  PAW double counting   =     14337.37141303   -14370.19729761
  entropy T*S    EENTRO =        -0.04544485
  eigenvalues    EBANDS =     -2089.02854564
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59894083 eV

  energy without entropy =     -311.55349598  energy(sigma->0) =     -311.57621840


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




--------------------------------------- Iteration      1(  62)  ---------------------------------------


    POTLOK:  cpu time      0.5575: real time      0.5612
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     16.0727: real time     16.2097
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      1.3556: real time      1.3660
    MIXING:  cpu time      0.0534: real time      0.0540
    --------------------------------------------
      LOOP:  cpu time     18.0456: real time     18.1973

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.6584373E-04  (-0.4647711E-07)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5712773 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.355086      1.636438     -4.146476 electrons x Angstroem
 Tr[quadrupol]     -2839.036814

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.659715 eV
 added-field ion interaction         34.996025 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64135E-04    rms(broyden)= 0.64134E-04
  rms(prec ) = 0.76675E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.9930
 70.5595 42.0887 35.8738 16.0539 14.7858  7.8305  6.0495  5.4926  4.6276  3.9340
  3.3414  2.7630  2.7630  2.5518  2.3039  2.3039  0.4259  0.4259  1.9754  1.9754
  1.8177  1.8177  1.1996  1.1996  1.4986  1.3886  1.3886  1.3639  1.1088  1.1088
  0.9295  0.9295  0.7822  0.7822  0.9533  0.9125  0.9125  0.6399  0.6399  0.6401
  0.8325  0.7329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.03954084
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78024.81822626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.99042802
  PAW double counting   =     14337.37433085   -14370.20023906
  entropy T*S    EENTRO =        -0.04550704
  eigenvalues    EBANDS =     -2089.00673030
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59900667 eV

  energy without entropy =     -311.55349963  energy(sigma->0) =     -311.57625315


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




--------------------------------------- Iteration      1(  63)  ---------------------------------------


    POTLOK:  cpu time      0.5575: real time      0.5613
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     17.8363: real time     17.9967
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      1.3722: real time      1.3828
    MIXING:  cpu time      0.0564: real time      0.0568
    --------------------------------------------
      LOOP:  cpu time     19.8292: real time     20.0046

 eigenvalue-minimisations  :  2192
 total energy-change (2. order) :-0.4386302E-04  (-0.1381846E-07)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5713079 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.355370      1.636635     -4.146976 electrons x Angstroem
 Tr[quadrupol]     -2839.014625

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.659874 eV
 added-field ion interaction         35.000240 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38324E-04    rms(broyden)= 0.38324E-04
  rms(prec ) = 0.45466E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   6.2065
 80.4638 43.4253 35.7713 16.9616 14.6805  7.9098  6.5582  6.0888  4.8940  4.2791
  3.3618  2.8163  2.8163  0.4213  0.4213  2.4318  2.2816  2.2816  2.2659  1.7327
  1.7327  1.9219  1.5373  1.5373  1.4387  1.4387  1.0628  1.0628  1.3038  1.0508
  1.0508  0.7850  0.7850  1.0785  1.0018  1.0018  0.9442  0.6254  0.6405  0.6405
  0.7633  0.7885  0.8235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.04359698
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78024.77363315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.99026297
  PAW double counting   =     14337.37276629   -14370.19867101
  entropy T*S    EENTRO =        -0.04545922
  eigenvalues    EBANDS =     -2089.05530967
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59905053 eV

  energy without entropy =     -311.55359131  energy(sigma->0) =     -311.57632092


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




--------------------------------------- Iteration      1(  64)  ---------------------------------------


    POTLOK:  cpu time      0.5653: real time      0.5694
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     17.2463: real time     17.3999
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      1.3714: real time      1.3818
    MIXING:  cpu time      0.0554: real time      0.0559
    --------------------------------------------
      LOOP:  cpu time     19.2447: real time     19.4134

 eigenvalue-minimisations  :  2140
 total energy-change (2. order) :-0.4351919E-04  (-0.8962223E-08)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5713133 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.355672      1.636845     -4.147508 electrons x Angstroem
 Tr[quadrupol]     -2839.006651

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.660043 eV
 added-field ion interaction         35.004731 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51122E-04    rms(broyden)= 0.51122E-04
  rms(prec ) = 0.60612E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   6.3307
 86.6777 45.4004 35.1069 17.3288 15.1357  8.3537  7.6817  6.0991  4.5959  4.5959
  3.5393  2.7877  2.7877  2.4315  2.3060  2.3060  2.1548  2.1548  1.9298  1.9298
  0.4164  0.4164  1.5044  1.4673  1.4673  1.1265  1.1265  1.3348  1.3348  1.0449
  1.0449  1.1164  1.1164  0.7927  0.7927  0.9881  0.9426  0.9426  0.8345  0.7573
  0.7573  0.6405  0.6405  0.6398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.04791885
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78024.76318906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.99020144
  PAW double counting   =     14337.36270562   -14370.18859701
  entropy T*S    EENTRO =        -0.04545354
  eigenvalues    EBANDS =     -2089.07007663
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59909405 eV

  energy without entropy =     -311.55364051  energy(sigma->0) =     -311.57636728


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




--------------------------------------- Iteration      1(  65)  ---------------------------------------


    POTLOK:  cpu time      0.5640: real time      0.5678
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     16.3264: real time     16.4685
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      1.3745: real time      1.3848
    MIXING:  cpu time      0.0557: real time      0.0561
    --------------------------------------------
      LOOP:  cpu time     18.3260: real time     18.4825

 eigenvalue-minimisations  :  1916
 total energy-change (2. order) :-0.2897148E-04  (-0.7726419E-08)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5713084 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.355871      1.636983     -4.147859 electrons x Angstroem
 Tr[quadrupol]     -2839.005119

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.660155 eV
 added-field ion interaction         35.007695 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39990E-04    rms(broyden)= 0.39990E-04
  rms(prec ) = 0.46833E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   6.2622
 89.5282 39.8036 21.8779 19.2171  9.2189  9.0123  6.1504  4.5309  4.5309  3.4899
  3.4899  2.7538  2.3511  2.3511  2.4072  2.4072  0.4223  0.4223  2.0693  1.9766
  1.9766  1.6442  1.6442  1.7351  1.3866  1.3866  1.3029  1.3029  1.0888  1.0888
  1.0442  1.0442  0.5823  0.8206  0.8206  0.6477  0.6512  0.7761  0.7761  0.7585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.05077098
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78024.77648519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.99023529
  PAW double counting   =     14337.35362273   -14370.17951064
  entropy T*S    EENTRO =        -0.04546222
  eigenvalues    EBANDS =     -2089.05969026
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59912302 eV

  energy without entropy =     -311.55366080  energy(sigma->0) =     -311.57639191


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




--------------------------------------- Iteration      1(  66)  ---------------------------------------


    POTLOK:  cpu time      0.5642: real time      0.5679
    SETDIJ:  cpu time      0.0049: real time      0.0050
     EDDAV:  cpu time     17.6749: real time     17.8300
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      1.3781: real time      1.3889
    MIXING:  cpu time      0.0519: real time      0.0524
    --------------------------------------------
      LOOP:  cpu time     19.6756: real time     19.8458

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.2186852E-04  (-0.1835430E-08)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5712952 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.356027      1.637091     -4.148132 electrons x Angstroem
 Tr[quadrupol]     -2839.005011

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.660242 eV
 added-field ion interaction         35.010001 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99268E-05    rms(broyden)= 0.99261E-05
  rms(prec ) = 0.11184E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   6.2060
 90.8189 39.9954 21.7487 19.5792  9.7648  8.9138  6.1539  4.5440  4.5440  3.5225
  3.5225  2.7705  2.3532  2.3532  2.4479  2.4479  1.9703  1.9703  2.0676  2.0676
  0.4199  0.4199  1.7425  1.7425  1.5984  1.5984  1.0797  1.0797  1.1128  1.1128
  1.1590  0.9826  0.9826  0.5677  0.6438  0.6438  0.8432  0.8432  0.7501  0.7501
  0.8155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.05299039
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78024.78601143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.99026126
  PAW double counting   =     14337.35484615   -14370.18072788
  entropy T*S    EENTRO =        -0.04548768
  eigenvalues    EBANDS =     -2089.05241199
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59914489 eV

  energy without entropy =     -311.55365721  energy(sigma->0) =     -311.57640105


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




--------------------------------------- Iteration      1(  67)  ---------------------------------------


    POTLOK:  cpu time      0.5653: real time      0.5688
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time     17.8558: real time     18.0124
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      1.3687: real time      1.3789
    MIXING:  cpu time      0.0536: real time      0.0540
    --------------------------------------------
      LOOP:  cpu time     19.8492: real time     20.0201

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) :-0.7956041E-05  (-0.1047437E-08)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5712944 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.356082      1.637130     -4.148230 electrons x Angstroem
 Tr[quadrupol]     -2839.003106

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.660273 eV
 added-field ion interaction         35.010829 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75763E-05    rms(broyden)= 0.75760E-05
  rms(prec ) = 0.93657E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   6.1249
 90.9007 40.2452 22.2607 19.5241 10.0839  8.8816  6.1958  4.7309  4.7309  3.4395
  3.4395  2.8865  2.4982  2.4982  2.4193  2.4193  2.1383  2.1383  2.0864  0.3969
  0.3969  1.7263  1.7263  1.7648  1.6937  1.1486  1.1486  1.4576  1.2678  1.1167
  1.1167  1.0288  1.0288  0.5693  0.8537  0.8537  0.8303  0.8303  0.6408  0.6603
  0.7184  0.7521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.05378664
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78024.78268939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.99026463
  PAW double counting   =     14337.35573288   -14370.18161450
  entropy T*S    EENTRO =        -0.04548958
  eigenvalues    EBANDS =     -2089.05653981
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59915285 eV

  energy without entropy =     -311.55366327  energy(sigma->0) =     -311.57640806


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




--------------------------------------- Iteration      1(  68)  ---------------------------------------


    POTLOK:  cpu time      0.5674: real time      0.5710
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     17.7393: real time     17.8961
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     18.3115: real time     18.4719

 eigenvalue-minimisations  :  2208
 total energy-change (2. order) :-0.2779416E-06  (-0.3161268E-09)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5712944 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.356083      1.637130     -4.148232 electrons x Angstroem
 Tr[quadrupol]     -2839.001804

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.660273 eV
 added-field ion interaction         35.010839 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.05379596
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78024.77943956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.99027132
  PAW double counting   =     14337.35473170   -14370.18061038
  entropy T*S    EENTRO =        -0.04548913
  eigenvalues    EBANDS =     -2089.05980932
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59915313 eV

  energy without entropy =     -311.55366399  energy(sigma->0) =     -311.57640856


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -61.7603       2 -58.9713       3 -63.5782       4 -61.7603       5 -57.3723
       6 -57.3723       7 -61.7603       8 -58.9713       9 -58.9713      10 -63.5782
      11 -57.3723      12 -63.5782      13 -57.3723      14 -58.9713      15 -63.5782
      16 -61.7603      17 -43.7361      18 -46.4743      19 -46.4743      20 -41.9388
      21 -41.9388      22 -46.4743      23 -43.7361      24 -41.9388      25 -46.4743
      26 -41.9388      27 -48.1093      28 -43.7361      29 -48.1093      30 -48.1093
      31 -48.1093      32 -43.7361      33 -77.0932      34 -77.0932      35 -77.0932
      36 -70.9266      37 -75.2543      38 -75.2543      39 -75.2543      40 -70.9266
      41 -72.5451      42 -72.5451      43 -72.5451      44 -72.5451      45 -70.9266
      46 -70.9266      47 -77.0932      48 -75.2543
 
 
 
 E-fermi :  -5.5529     XC(G=0):  -1.4233     alpha+bet : -0.5299

 Fermi energy:        -5.5529368763

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2352      2.00000
      2     -26.2023      2.00000
      3     -26.2023      2.00000
      4     -26.1705      2.00000
      5     -24.3766      2.00000
      6     -24.3449      2.00000
      7     -24.3449      2.00000
      8     -24.3124      2.00000
      9     -21.7000      2.00000
     10     -21.6684      2.00000
     11     -21.6684      2.00000
     12     -21.6367      2.00000
     13     -20.0503      2.00000
     14     -20.0205      2.00000
     15     -20.0205      2.00000
     16     -19.9888      2.00000
     17     -18.2076      2.00000
     18     -18.2020      2.00000
     19     -18.2020      2.00000
     20     -18.2017      2.00000
     21     -16.5451      2.00000
     22     -16.5451      2.00000
     23     -16.5355      2.00000
     24     -16.5219      2.00000
     25     -14.2767      2.00000
     26     -14.2662      2.00000
     27     -14.2662      2.00000
     28     -14.1826      2.00000
     29     -12.4894      2.00000
     30     -12.4683      2.00000
     31     -12.4602      2.00000
     32     -12.4602      2.00000
     33     -12.3813      2.00000
     34     -12.3594      2.00000
     35     -12.1941      2.00000
     36     -12.1941      2.00000
     37     -12.1791      2.00000
     38     -12.1628      2.00000
     39     -12.1628      2.00000
     40     -11.9605      2.00000
     41     -11.8710      2.00000
     42     -11.8710      2.00000
     43     -11.8548      2.00000
     44     -11.7787      2.00000
     45     -10.6376      2.00000
     46     -10.3593      2.00000
     47     -10.3593      2.00000
     48     -10.3571      2.00000
     49     -10.2437      2.00000
     50     -10.2402      2.00000
     51     -10.2402      2.00000
     52     -10.1054      2.00000
     53     -10.0172      2.00000
     54     -10.0172      2.00000
     55     -10.0088      2.00000
     56      -9.9417      2.00000
     57      -8.0249      2.00000
     58      -7.7970      2.00000
     59      -7.7970      2.00000
     60      -7.7766      2.00000
     61      -7.6418      2.00000
     62      -7.6248      2.00000
     63      -7.6248      2.00000
     64      -7.5205      2.00000
     65      -7.3874      2.00000
     66      -7.3845      2.00000
     67      -7.3845      2.00000
     68      -7.2683      2.00000
     69      -6.3628      2.00000
     70      -6.1449      2.00000
     71      -6.1449      2.00000
     72      -5.9580      2.00000
     73      -5.9175      2.00000
     74      -5.8639      1.99999
     75      -5.8639      1.99999
     76      -5.8243      1.99988
     77      -5.8157      1.99980
     78      -5.7579      1.99626
     79      -5.7579      1.99626
     80      -5.6298      1.72298
     81      -5.5824      1.32257
     82      -4.9714      0.00000
     83      -4.8379      0.00000
     84      -4.8379      0.00000
     85      -4.7245      0.00000
     86      -4.5566      0.00000
     87      -4.5566      0.00000
     88      -4.4740      0.00000
     89      -4.4660      0.00000
     90      -4.3740      0.00000
     91      -4.3566      0.00000
     92      -4.1641      0.00000
     93      -3.8313      0.00000
     94      -3.8313      0.00000
     95      -3.5740      0.00000
     96      -3.5533      0.00000
     97      -3.5533      0.00000
     98      -3.4671      0.00000
     99      -3.4671      0.00000
    100      -3.3570      0.00000
    101      -3.1951      0.00000
    102      -3.1951      0.00000
    103      -3.0705      0.00000
    104      -3.0705      0.00000
    105      -3.0475      0.00000
    106      -2.8882      0.00000
    107      -2.8882      0.00000
    108      -2.8324      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2336      2.00000
      2     -26.2122      2.00000
      3     -26.1925      2.00000
      4     -26.1721      2.00000
      5     -24.3751      2.00000
      6     -24.3549      2.00000
      7     -24.3348      2.00000
      8     -24.3139      2.00000
      9     -21.6985      2.00000
     10     -21.6782      2.00000
     11     -21.6585      2.00000
     12     -21.6383      2.00000
     13     -20.0490      2.00000
     14     -20.0301      2.00000
     15     -20.0107      2.00000
     16     -19.9904      2.00000
     17     -18.2072      2.00000
     18     -18.2031      2.00000
     19     -18.2017      2.00000
     20     -18.2015      2.00000
     21     -16.5466      2.00000
     22     -16.5405      2.00000
     23     -16.5371      2.00000
     24     -16.5235      2.00000
     25     -14.2792      2.00000
     26     -14.2786      2.00000
     27     -14.2464      2.00000
     28     -14.1879      2.00000
     29     -12.4751      2.00000
     30     -12.4738      2.00000
     31     -12.4721      2.00000
     32     -12.4408      2.00000
     33     -12.3837      2.00000
     34     -12.3400      2.00000
     35     -12.2810      2.00000
     36     -12.1907      2.00000
     37     -12.1782      2.00000
     38     -12.1582      2.00000
     39     -12.1014      2.00000
     40     -11.9564      2.00000
     41     -11.9015      2.00000
     42     -11.8779      2.00000
     43     -11.8375      2.00000
     44     -11.7786      2.00000
     45     -10.6265      2.00000
     46     -10.4528      2.00000
     47     -10.3494      2.00000
     48     -10.2708      2.00000
     49     -10.2570      2.00000
     50     -10.2398      2.00000
     51     -10.2265      2.00000
     52     -10.1015      2.00000
     53     -10.0471      2.00000
     54     -10.0337      2.00000
     55      -9.9855      2.00000
     56      -9.9377      2.00000
     57      -8.0145      2.00000
     58      -7.8684      2.00000
     59      -7.7674      2.00000
     60      -7.7253      2.00000
     61      -7.6530      2.00000
     62      -7.6375      2.00000
     63      -7.6138      2.00000
     64      -7.5367      2.00000
     65      -7.3980      2.00000
     66      -7.3892      2.00000
     67      -7.3549      2.00000
     68      -7.2737      2.00000
     69      -6.3542      2.00000
     70      -6.2166      2.00000
     71      -6.0774      2.00000
     72      -5.9650      2.00000
     73      -5.9161      2.00000
     74      -5.8845      2.00000
     75      -5.8437      1.99996
     76      -5.8249      1.99988
     77      -5.8117      1.99975
     78      -5.7791      1.99862
     79      -5.7294      1.98741
     80      -5.6383      1.77263
     81      -5.5231      0.67290
     82      -4.9093      0.00000
     83      -4.8982      0.00000
     84      -4.7830      0.00000
     85      -4.6730      0.00000
     86      -4.6647      0.00000
     87      -4.5200      0.00000
     88      -4.4906      0.00000
     89      -4.4793      0.00000
     90      -4.4061      0.00000
     91      -4.3334      0.00000
     92      -4.0509      0.00000
     93      -3.9867      0.00000
     94      -3.8435      0.00000
     95      -3.7562      0.00000
     96      -3.6526      0.00000
     97      -3.5682      0.00000
     98      -3.4883      0.00000
     99      -3.4626      0.00000
    100      -3.4107      0.00000
    101      -3.3063      0.00000
    102      -3.3027      0.00000
    103      -3.0613      0.00000
    104      -3.0115      0.00000
    105      -3.0070      0.00000
    106      -2.9408      0.00000
    107      -2.8705      0.00000
    108      -2.7992      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2287      2.00000
      2     -26.2214      2.00000
      3     -26.1836      2.00000
      4     -26.1766      2.00000
      5     -24.3707      2.00000
      6     -24.3637      2.00000
      7     -24.3257      2.00000
      8     -24.3185      2.00000
      9     -21.6940      2.00000
     10     -21.6870      2.00000
     11     -21.6497      2.00000
     12     -21.6427      2.00000
     13     -20.0449      2.00000
     14     -20.0385      2.00000
     15     -20.0019      2.00000
     16     -19.9948      2.00000
     17     -18.2060      2.00000
     18     -18.2045      2.00000
     19     -18.2015      2.00000
     20     -18.2014      2.00000
     21     -16.5448      2.00000
     22     -16.5409      2.00000
     23     -16.5342      2.00000
     24     -16.5279      2.00000
     25     -14.2841      2.00000
     26     -14.2826      2.00000
     27     -14.2235      2.00000
     28     -14.2025      2.00000
     29     -12.4794      2.00000
     30     -12.4779      2.00000
     31     -12.4376      2.00000
     32     -12.4227      2.00000
     33     -12.3889      2.00000
     34     -12.3570      2.00000
     35     -12.2928      2.00000
     36     -12.2371      2.00000
     37     -12.1739      2.00000
     38     -12.1654      2.00000
     39     -12.0131      2.00000
     40     -11.9447      2.00000
     41     -11.9353      2.00000
     42     -11.9262      2.00000
     43     -11.8072      2.00000
     44     -11.7865      2.00000
     45     -10.5919      2.00000
     46     -10.5329      2.00000
     47     -10.3281      2.00000
     48     -10.2981      2.00000
     49     -10.2313      2.00000
     50     -10.2249      2.00000
     51     -10.1698      2.00000
     52     -10.0918      2.00000
     53     -10.0901      2.00000
     54     -10.0717      2.00000
     55      -9.9577      2.00000
     56      -9.9405      2.00000
     57      -7.9833      2.00000
     58      -7.9328      2.00000
     59      -7.7412      2.00000
     60      -7.7056      2.00000
     61      -7.6414      2.00000
     62      -7.6275      2.00000
     63      -7.6176      2.00000
     64      -7.5810      2.00000
     65      -7.3981      2.00000
     66      -7.3936      2.00000
     67      -7.3198      2.00000
     68      -7.2909      2.00000
     69      -6.3271      2.00000
     70      -6.2803      2.00000
     71      -6.0235      2.00000
     72      -5.9864      2.00000
     73      -5.9111      2.00000
     74      -5.9008      2.00000
     75      -5.8303      1.99991
     76      -5.8257      1.99989
     77      -5.8037      1.99961
     78      -5.7936      1.99933
     79      -5.6952      1.95575
     80      -5.6620      1.87701
     81      -5.3540      0.00490
     82      -5.1124      0.00000
     83      -4.6977      0.00000
     84      -4.6944      0.00000
     85      -4.6847      0.00000
     86      -4.6244      0.00000
     87      -4.5778      0.00000
     88      -4.4917      0.00000
     89      -4.4476      0.00000
     90      -4.4347      0.00000
     91      -4.3442      0.00000
     92      -4.2132      0.00000
     93      -4.1795      0.00000
     94      -3.8923      0.00000
     95      -3.8155      0.00000
     96      -3.7820      0.00000
     97      -3.6442      0.00000
     98      -3.5131      0.00000
     99      -3.4706      0.00000
    100      -3.3002      0.00000
    101      -3.2605      0.00000
    102      -3.2308      0.00000
    103      -3.2078      0.00000
    104      -3.0228      0.00000
    105      -3.0121      0.00000
    106      -2.9751      0.00000
    107      -2.9254      0.00000
    108      -2.8609      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.2336      2.00000
      2     -26.2123      2.00000
      3     -26.1924      2.00000
      4     -26.1720      2.00000
      5     -24.3750      2.00000
      6     -24.3548      2.00000
      7     -24.3349      2.00000
      8     -24.3140      2.00000
      9     -21.6985      2.00000
     10     -21.6782      2.00000
     11     -21.6586      2.00000
     12     -21.6383      2.00000
     13     -20.0489      2.00000
     14     -20.0299      2.00000
     15     -20.0109      2.00000
     16     -19.9904      2.00000
     17     -18.2072      2.00000
     18     -18.2032      2.00000
     19     -18.2016      2.00000
     20     -18.2014      2.00000
     21     -16.5460      2.00000
     22     -16.5411      2.00000
     23     -16.5369      2.00000
     24     -16.5237      2.00000
     25     -14.2779      2.00000
     26     -14.2772      2.00000
     27     -14.2485      2.00000
     28     -14.1886      2.00000
     29     -12.4749      2.00000
     30     -12.4703      2.00000
     31     -12.4701      2.00000
     32     -12.4446      2.00000
     33     -12.3874      2.00000
     34     -12.3437      2.00000
     35     -12.2853      2.00000
     36     -12.1996      2.00000
     37     -12.1741      2.00000
     38     -12.1475      2.00000
     39     -12.0988      2.00000
     40     -11.9562      2.00000
     41     -11.9013      2.00000
     42     -11.8766      2.00000
     43     -11.8381      2.00000
     44     -11.7793      2.00000
     45     -10.6244      2.00000
     46     -10.4483      2.00000
     47     -10.3491      2.00000
     48     -10.2731      2.00000
     49     -10.2571      2.00000
     50     -10.2405      2.00000
     51     -10.2275      2.00000
     52     -10.1015      2.00000
     53     -10.0466      2.00000
     54     -10.0340      2.00000
     55      -9.9867      2.00000
     56      -9.9388      2.00000
     57      -8.0144      2.00000
     58      -7.8704      2.00000
     59      -7.7674      2.00000
     60      -7.7258      2.00000
     61      -7.6482      2.00000
     62      -7.6376      2.00000
     63      -7.6127      2.00000
     64      -7.5343      2.00000
     65      -7.3965      2.00000
     66      -7.3889      2.00000
     67      -7.3597      2.00000
     68      -7.2762      2.00000
     69      -6.3525      2.00000
     70      -6.2130      2.00000
     71      -6.0791      2.00000
     72      -5.9648      2.00000
     73      -5.9147      2.00000
     74      -5.8797      2.00000
     75      -5.8491      1.99997
     76      -5.8254      1.99988
     77      -5.8135      1.99977
     78      -5.7793      1.99863
     79      -5.7306      1.98802
     80      -5.6393      1.77819
     81      -5.5366      0.81698
     82      -4.9883      0.00000
     83      -4.9156      0.00000
     84      -4.7434      0.00000
     85      -4.6785      0.00000
     86      -4.6374      0.00000
     87      -4.5017      0.00000
     88      -4.4892      0.00000
     89      -4.4719      0.00000
     90      -4.3939      0.00000
     91      -4.3409      0.00000
     92      -4.1528      0.00000
     93      -4.0719      0.00000
     94      -4.0039      0.00000
     95      -3.6901      0.00000
     96      -3.6392      0.00000
     97      -3.5061      0.00000
     98      -3.4065      0.00000
     99      -3.3766      0.00000
    100      -3.3177      0.00000
    101      -3.1719      0.00000
    102      -3.1385      0.00000
    103      -3.0157      0.00000
    104      -2.9454      0.00000
    105      -2.9065      0.00000
    106      -2.8742      0.00000
    107      -2.8019      0.00000
    108      -2.7838      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.2291      2.00000
      2     -26.2211      2.00000
      3     -26.1833      2.00000
      4     -26.1768      2.00000
      5     -24.3705      2.00000
      6     -24.3638      2.00000
      7     -24.3258      2.00000
      8     -24.3186      2.00000
      9     -21.6941      2.00000
     10     -21.6869      2.00000
     11     -21.6496      2.00000
     12     -21.6429      2.00000
     13     -20.0445      2.00000
     14     -20.0387      2.00000
     15     -20.0021      2.00000
     16     -19.9948      2.00000
     17     -18.2064      2.00000
     18     -18.2043      2.00000
     19     -18.2016      2.00000
     20     -18.2012      2.00000
     21     -16.5510      2.00000
     22     -16.5404      2.00000
     23     -16.5337      2.00000
     24     -16.5226      2.00000
     25     -14.2937      2.00000
     26     -14.2696      2.00000
     27     -14.2345      2.00000
     28     -14.1941      2.00000
     29     -12.4864      2.00000
     30     -12.4618      2.00000
     31     -12.4372      2.00000
     32     -12.4315      2.00000
     33     -12.3901      2.00000
     34     -12.3592      2.00000
     35     -12.3427      2.00000
     36     -12.2022      2.00000
     37     -12.1959      2.00000
     38     -12.1252      2.00000
     39     -12.0125      2.00000
     40     -11.9408      2.00000
     41     -11.9328      2.00000
     42     -11.9323      2.00000
     43     -11.8127      2.00000
     44     -11.7842      2.00000
     45     -10.5862      2.00000
     46     -10.5314      2.00000
     47     -10.3464      2.00000
     48     -10.2784      2.00000
     49     -10.2541      2.00000
     50     -10.2031      2.00000
     51     -10.1707      2.00000
     52     -10.0932      2.00000
     53     -10.0857      2.00000
     54     -10.0768      2.00000
     55      -9.9631      2.00000
     56      -9.9385      2.00000
     57      -7.9787      2.00000
     58      -7.9382      2.00000
     59      -7.7639      2.00000
     60      -7.6736      2.00000
     61      -7.6560      2.00000
     62      -7.6545      2.00000
     63      -7.5857      2.00000
     64      -7.5644      2.00000
     65      -7.4152      2.00000
     66      -7.3802      2.00000
     67      -7.3311      2.00000
     68      -7.2912      2.00000
     69      -6.3215      2.00000
     70      -6.2796      2.00000
     71      -6.0232      2.00000
     72      -5.9869      2.00000
     73      -5.9084      2.00000
     74      -5.8979      2.00000
     75      -5.8332      1.99993
     76      -5.8286      1.99990
     77      -5.8064      1.99966
     78      -5.7948      1.99938
     79      -5.6962      1.95718
     80      -5.6643      1.88477
     81      -5.4889      0.36547
     82      -4.9955      0.00000
     83      -4.8650      0.00000
     84      -4.7835      0.00000
     85      -4.7099      0.00000
     86      -4.6249      0.00000
     87      -4.5537      0.00000
     88      -4.4161      0.00000
     89      -4.3710      0.00000
     90      -4.3705      0.00000
     91      -4.3468      0.00000
     92      -4.0821      0.00000
     93      -4.0635      0.00000
     94      -3.8952      0.00000
     95      -3.8178      0.00000
     96      -3.6756      0.00000
     97      -3.5926      0.00000
     98      -3.5086      0.00000
     99      -3.4832      0.00000
    100      -3.4817      0.00000
    101      -3.2509      0.00000
    102      -3.2491      0.00000
    103      -3.0658      0.00000
    104      -3.0493      0.00000
    105      -3.0269      0.00000
    106      -2.9824      0.00000
    107      -2.9475      0.00000
    108      -2.8369      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.2282      2.00000
      2     -26.2219      2.00000
      3     -26.1840      2.00000
      4     -26.1762      2.00000
      5     -24.3709      2.00000
      6     -24.3636      2.00000
      7     -24.3257      2.00000
      8     -24.3185      2.00000
      9     -21.6939      2.00000
     10     -21.6871      2.00000
     11     -21.6499      2.00000
     12     -21.6425      2.00000
     13     -20.0455      2.00000
     14     -20.0379      2.00000
     15     -20.0016      2.00000
     16     -19.9951      2.00000
     17     -18.2055      2.00000
     18     -18.2050      2.00000
     19     -18.2017      2.00000
     20     -18.2013      2.00000
     21     -16.5519      2.00000
     22     -16.5372      2.00000
     23     -16.5338      2.00000
     24     -16.5249      2.00000
     25     -14.3007      2.00000
     26     -14.2652      2.00000
     27     -14.2179      2.00000
     28     -14.2084      2.00000
     29     -12.4937      2.00000
     30     -12.4605      2.00000
     31     -12.4378      2.00000
     32     -12.4098      2.00000
     33     -12.3974      2.00000
     34     -12.3633      2.00000
     35     -12.3065      2.00000
     36     -12.2257      2.00000
     37     -12.2124      2.00000
     38     -12.1233      2.00000
     39     -12.0109      2.00000
     40     -11.9538      2.00000
     41     -11.9381      2.00000
     42     -11.9191      2.00000
     43     -11.8016      2.00000
     44     -11.7927      2.00000
     45     -10.5951      2.00000
     46     -10.5287      2.00000
     47     -10.3294      2.00000
     48     -10.2971      2.00000
     49     -10.2596      2.00000
     50     -10.1953      2.00000
     51     -10.1706      2.00000
     52     -10.0977      2.00000
     53     -10.0916      2.00000
     54     -10.0644      2.00000
     55      -9.9520      2.00000
     56      -9.9465      2.00000
     57      -7.9902      2.00000
     58      -7.9252      2.00000
     59      -7.7445      2.00000
     60      -7.6899      2.00000
     61      -7.6621      2.00000
     62      -7.6225      2.00000
     63      -7.6168      2.00000
     64      -7.5802      2.00000
     65      -7.4185      2.00000
     66      -7.3756      2.00000
     67      -7.3107      2.00000
     68      -7.2967      2.00000
     69      -6.3314      2.00000
     70      -6.2754      2.00000
     71      -6.0247      2.00000
     72      -5.9854      2.00000
     73      -5.9113      2.00000
     74      -5.8999      2.00000
     75      -5.8399      1.99995
     76      -5.8169      1.99981
     77      -5.8033      1.99960
     78      -5.7943      1.99936
     79      -5.6962      1.95731
     80      -5.6610      1.87365
     81      -5.3287      0.00152
     82      -5.0969      0.00000
     83      -4.8516      0.00000
     84      -4.6874      0.00000
     85      -4.6698      0.00000
     86      -4.6616      0.00000
     87      -4.4648      0.00000
     88      -4.4499      0.00000
     89      -4.4102      0.00000
     90      -4.3892      0.00000
     91      -4.2801      0.00000
     92      -4.1737      0.00000
     93      -4.1184      0.00000
     94      -3.8937      0.00000
     95      -3.8817      0.00000
     96      -3.8522      0.00000
     97      -3.7012      0.00000
     98      -3.6541      0.00000
     99      -3.5213      0.00000
    100      -3.4500      0.00000
    101      -3.3834      0.00000
    102      -3.3237      0.00000
    103      -3.2991      0.00000
    104      -3.1359      0.00000
    105      -3.0206      0.00000
    106      -2.9257      0.00000
    107      -2.8923      0.00000
    108      -2.8002      0.00000

 k-point     7 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.2330      2.00000
      2     -26.2127      2.00000
      3     -26.1929      2.00000
      4     -26.1717      2.00000
      5     -24.3753      2.00000
      6     -24.3548      2.00000
      7     -24.3347      2.00000
      8     -24.3139      2.00000
      9     -21.6984      2.00000
     10     -21.6783      2.00000
     11     -21.6587      2.00000
     12     -21.6381      2.00000
     13     -20.0495      2.00000
     14     -20.0297      2.00000
     15     -20.0104      2.00000
     16     -19.9905      2.00000
     17     -18.2066      2.00000
     18     -18.2035      2.00000
     19     -18.2019      2.00000
     20     -18.2015      2.00000
     21     -16.5485      2.00000
     22     -16.5363      2.00000
     23     -16.5324      2.00000
     24     -16.5306      2.00000
     25     -14.2981      2.00000
     26     -14.2624      2.00000
     27     -14.2296      2.00000
     28     -14.2025      2.00000
     29     -12.4919      2.00000
     30     -12.4712      2.00000
     31     -12.4599      2.00000
     32     -12.4248      2.00000
     33     -12.3921      2.00000
     34     -12.2837      2.00000
     35     -12.2671      2.00000
     36     -12.2509      2.00000
     37     -12.2164      2.00000
     38     -12.1350      2.00000
     39     -12.1015      2.00000
     40     -11.9636      2.00000
     41     -11.8931      2.00000
     42     -11.8824      2.00000
     43     -11.8297      2.00000
     44     -11.7826      2.00000
     45     -10.6324      2.00000
     46     -10.4527      2.00000
     47     -10.3194      2.00000
     48     -10.3009      2.00000
     49     -10.2603      2.00000
     50     -10.2585      2.00000
     51     -10.2033      2.00000
     52     -10.1085      2.00000
     53     -10.0394      2.00000
     54     -10.0334      2.00000
     55      -9.9780      2.00000
     56      -9.9417      2.00000
     57      -8.0215      2.00000
     58      -7.8583      2.00000
     59      -7.7284      2.00000
     60      -7.7253      2.00000
     61      -7.6798      2.00000
     62      -7.6616      2.00000
     63      -7.5922      2.00000
     64      -7.5697      2.00000
     65      -7.4117      2.00000
     66      -7.3743      2.00000
     67      -7.3364      2.00000
     68      -7.2733      2.00000
     69      -6.3610      2.00000
     70      -6.2157      2.00000
     71      -6.0775      2.00000
     72      -5.9644      2.00000
     73      -5.9180      2.00000
     74      -5.8876      2.00000
     75      -5.8480      1.99997
     76      -5.8181      1.99982
     77      -5.8055      1.99965
     78      -5.7786      1.99858
     79      -5.7289      1.98716
     80      -5.6357      1.75816
     81      -5.3044      0.00044
     82      -5.0828      0.00000
     83      -4.8405      0.00000
     84      -4.7862      0.00000
     85      -4.5891      0.00000
     86      -4.5839      0.00000
     87      -4.5391      0.00000
     88      -4.4415      0.00000
     89      -4.4354      0.00000
     90      -4.4242      0.00000
     91      -4.3390      0.00000
     92      -4.2008      0.00000
     93      -4.1090      0.00000
     94      -4.0527      0.00000
     95      -3.9051      0.00000
     96      -3.9033      0.00000
     97      -3.7114      0.00000
     98      -3.6004      0.00000
     99      -3.5243      0.00000
    100      -3.3860      0.00000
    101      -3.3442      0.00000
    102      -3.2125      0.00000
    103      -3.1221      0.00000
    104      -3.0530      0.00000
    105      -3.0458      0.00000
    106      -2.8682      0.00000
    107      -2.8474      0.00000
    108      -2.8228      0.00000

 k-point     8 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.2349      2.00000
      2     -26.2027      2.00000
      3     -26.2025      2.00000
      4     -26.1703      2.00000
      5     -24.3767      2.00000
      6     -24.3449      2.00000
      7     -24.3447      2.00000
      8     -24.3123      2.00000
      9     -21.7000      2.00000
     10     -21.6685      2.00000
     11     -21.6684      2.00000
     12     -21.6366      2.00000
     13     -20.0507      2.00000
     14     -20.0204      2.00000
     15     -20.0201      2.00000
     16     -19.9889      2.00000
     17     -18.2073      2.00000
     18     -18.2024      2.00000
     19     -18.2022      2.00000
     20     -18.2016      2.00000
     21     -16.5426      2.00000
     22     -16.5394      2.00000
     23     -16.5383      2.00000
     24     -16.5274      2.00000
     25     -14.2889      2.00000
     26     -14.2577      2.00000
     27     -14.2542      2.00000
     28     -14.1918      2.00000
     29     -12.4865      2.00000
     30     -12.4828      2.00000
     31     -12.4550      2.00000
     32     -12.4477      2.00000
     33     -12.3872      2.00000
     34     -12.3127      2.00000
     35     -12.2097      2.00000
     36     -12.2072      2.00000
     37     -12.1911      2.00000
     38     -12.1816      2.00000
     39     -12.1529      2.00000
     40     -11.9641      2.00000
     41     -11.8655      2.00000
     42     -11.8648      2.00000
     43     -11.8573      2.00000
     44     -11.7808      2.00000
     45     -10.6413      2.00000
     46     -10.3621      2.00000
     47     -10.3552      2.00000
     48     -10.3388      2.00000
     49     -10.2623      2.00000
     50     -10.2606      2.00000
     51     -10.2210      2.00000
     52     -10.1096      2.00000
     53     -10.0129      2.00000
     54     -10.0116      2.00000
     55     -10.0085      2.00000
     56      -9.9442      2.00000
     57      -8.0295      2.00000
     58      -7.7930      2.00000
     59      -7.7881      2.00000
     60      -7.7538      2.00000
     61      -7.6546      2.00000
     62      -7.6535      2.00000
     63      -7.6142      2.00000
     64      -7.5381      2.00000
     65      -7.4005      2.00000
     66      -7.3720      2.00000
     67      -7.3671      2.00000
     68      -7.2678      2.00000
     69      -6.3670      2.00000
     70      -6.1470      2.00000
     71      -6.1424      2.00000
     72      -5.9575      2.00000
     73      -5.9187      2.00000
     74      -5.8703      1.99999
     75      -5.8614      1.99999
     76      -5.8206      1.99985
     77      -5.8113      1.99974
     78      -5.7582      1.99629
     79      -5.7573      1.99615
     80      -5.6281      1.71237
     81      -5.4693      0.23698
     82      -4.9465      0.00000
     83      -4.8419      0.00000
     84      -4.8215      0.00000
     85      -4.6655      0.00000
     86      -4.6062      0.00000
     87      -4.5518      0.00000
     88      -4.5193      0.00000
     89      -4.4967      0.00000
     90      -4.4353      0.00000
     91      -4.2856      0.00000
     92      -4.1458      0.00000
     93      -4.0145      0.00000
     94      -3.9839      0.00000
     95      -3.9310      0.00000
     96      -3.7816      0.00000
     97      -3.6985      0.00000
     98      -3.5098      0.00000
     99      -3.3722      0.00000
    100      -3.3030      0.00000
    101      -3.2711      0.00000
    102      -3.1927      0.00000
    103      -3.0420      0.00000
    104      -3.0102      0.00000
    105      -2.9520      0.00000
    106      -2.7590      0.00000
    107      -2.7134      0.00000
    108      -2.7009      0.00000

 k-point     9 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.2288      2.00000
      2     -26.2215      2.00000
      3     -26.1835      2.00000
      4     -26.1765      2.00000
      5     -24.3706      2.00000
      6     -24.3636      2.00000
      7     -24.3258      2.00000
      8     -24.3186      2.00000
      9     -21.6940      2.00000
     10     -21.6870      2.00000
     11     -21.6497      2.00000
     12     -21.6427      2.00000
     13     -20.0448      2.00000
     14     -20.0383      2.00000
     15     -20.0021      2.00000
     16     -19.9950      2.00000
     17     -18.2061      2.00000
     18     -18.2047      2.00000
     19     -18.2014      2.00000
     20     -18.2012      2.00000
     21     -16.5439      2.00000
     22     -16.5402      2.00000
     23     -16.5350      2.00000
     24     -16.5286      2.00000
     25     -14.2812      2.00000
     26     -14.2804      2.00000
     27     -14.2265      2.00000
     28     -14.2047      2.00000
     29     -12.4742      2.00000
     30     -12.4735      2.00000
     31     -12.4343      2.00000
     32     -12.4255      2.00000
     33     -12.4021      2.00000
     34     -12.3664      2.00000
     35     -12.3028      2.00000
     36     -12.2500      2.00000
     37     -12.1620      2.00000
     38     -12.1500      2.00000
     39     -12.0091      2.00000
     40     -11.9443      2.00000
     41     -11.9320      2.00000
     42     -11.9258      2.00000
     43     -11.8085      2.00000
     44     -11.7878      2.00000
     45     -10.5862      2.00000
     46     -10.5259      2.00000
     47     -10.3273      2.00000
     48     -10.2972      2.00000
     49     -10.2330      2.00000
     50     -10.2265      2.00000
     51     -10.1733      2.00000
     52     -10.0937      2.00000
     53     -10.0899      2.00000
     54     -10.0714      2.00000
     55      -9.9600      2.00000
     56      -9.9429      2.00000
     57      -7.9837      2.00000
     58      -7.9345      2.00000
     59      -7.7424      2.00000
     60      -7.7111      2.00000
     61      -7.6282      2.00000
     62      -7.6271      2.00000
     63      -7.6160      2.00000
     64      -7.5733      2.00000
     65      -7.3971      2.00000
     66      -7.3929      2.00000
     67      -7.3281      2.00000
     68      -7.2979      2.00000
     69      -6.3223      2.00000
     70      -6.2744      2.00000
     71      -6.0244      2.00000
     72      -5.9862      2.00000
     73      -5.9067      2.00000
     74      -5.8945      2.00000
     75      -5.8372      1.99994
     76      -5.8293      1.99991
     77      -5.8068      1.99967
     78      -5.7954      1.99939
     79      -5.6980      1.95973
     80      -5.6647      1.88602
     81      -5.4041      0.03533
     82      -5.2042      0.00000
     83      -4.7507      0.00000
     84      -4.6505      0.00000
     85      -4.6467      0.00000
     86      -4.5943      0.00000
     87      -4.5545      0.00000
     88      -4.5286      0.00000
     89      -4.4740      0.00000
     90      -4.4316      0.00000
     91      -4.4159      0.00000
     92      -4.3233      0.00000
     93      -4.2234      0.00000
     94      -4.0047      0.00000
     95      -3.8769      0.00000
     96      -3.6120      0.00000
     97      -3.5845      0.00000
     98      -3.5033      0.00000
     99      -3.3199      0.00000
    100      -3.1311      0.00000
    101      -3.1256      0.00000
    102      -3.0153      0.00000
    103      -2.9854      0.00000
    104      -2.9776      0.00000
    105      -2.9685      0.00000
    106      -2.8244      0.00000
    107      -2.7873      0.00000
    108      -2.7101      0.00000

 k-point    10 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.2282      2.00000
      2     -26.2220      2.00000
      3     -26.1839      2.00000
      4     -26.1762      2.00000
      5     -24.3708      2.00000
      6     -24.3635      2.00000
      7     -24.3258      2.00000
      8     -24.3186      2.00000
      9     -21.6939      2.00000
     10     -21.6871      2.00000
     11     -21.6499      2.00000
     12     -21.6426      2.00000
     13     -20.0454      2.00000
     14     -20.0378      2.00000
     15     -20.0018      2.00000
     16     -19.9952      2.00000
     17     -18.2056      2.00000
     18     -18.2051      2.00000
     19     -18.2015      2.00000
     20     -18.2012      2.00000
     21     -16.5515      2.00000
     22     -16.5376      2.00000
     23     -16.5332      2.00000
     24     -16.5254      2.00000
     25     -14.2995      2.00000
     26     -14.2633      2.00000
     27     -14.2192      2.00000
     28     -14.2103      2.00000
     29     -12.4917      2.00000
     30     -12.4555      2.00000
     31     -12.4356      2.00000
     32     -12.4112      2.00000
     33     -12.4049      2.00000
     34     -12.3708      2.00000
     35     -12.3160      2.00000
     36     -12.2313      2.00000
     37     -12.2016      2.00000
     38     -12.1164      2.00000
     39     -12.0087      2.00000
     40     -11.9539      2.00000
     41     -11.9357      2.00000
     42     -11.9187      2.00000
     43     -11.8022      2.00000
     44     -11.7936      2.00000
     45     -10.5919      2.00000
     46     -10.5239      2.00000
     47     -10.3284      2.00000
     48     -10.2969      2.00000
     49     -10.2613      2.00000
     50     -10.1957      2.00000
     51     -10.1734      2.00000
     52     -10.0979      2.00000
     53     -10.0923      2.00000
     54     -10.0640      2.00000
     55      -9.9533      2.00000
     56      -9.9482      2.00000
     57      -7.9906      2.00000
     58      -7.9261      2.00000
     59      -7.7435      2.00000
     60      -7.6960      2.00000
     61      -7.6617      2.00000
     62      -7.6194      2.00000
     63      -7.6061      2.00000
     64      -7.5791      2.00000
     65      -7.4188      2.00000
     66      -7.3745      2.00000
     67      -7.3152      2.00000
     68      -7.3014      2.00000
     69      -6.3284      2.00000
     70      -6.2719      2.00000
     71      -6.0253      2.00000
     72      -5.9851      2.00000
     73      -5.9090      2.00000
     74      -5.8958      2.00000
     75      -5.8440      1.99996
     76      -5.8183      1.99982
     77      -5.8061      1.99966
     78      -5.7954      1.99939
     79      -5.6981      1.95988
     80      -5.6626      1.87900
     81      -5.3676      0.00875
     82      -5.1582      0.00000
     83      -4.8102      0.00000
     84      -4.7213      0.00000
     85      -4.6522      0.00000
     86      -4.6488      0.00000
     87      -4.5017      0.00000
     88      -4.4046      0.00000
     89      -4.3967      0.00000
     90      -4.3889      0.00000
     91      -4.3754      0.00000
     92      -4.2382      0.00000
     93      -4.2098      0.00000
     94      -3.9121      0.00000
     95      -3.9064      0.00000
     96      -3.8313      0.00000
     97      -3.6525      0.00000
     98      -3.5364      0.00000
     99      -3.4063      0.00000
    100      -3.3460      0.00000
    101      -3.2981      0.00000
    102      -3.2888      0.00000
    103      -3.2824      0.00000
    104      -2.9999      0.00000
    105      -2.9440      0.00000
    106      -2.9129      0.00000
    107      -2.8588      0.00000
    108      -2.8125      0.00000

 k-point    11 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.2326      2.00000
      2     -26.2131      2.00000
      3     -26.1931      2.00000
      4     -26.1715      2.00000
      5     -24.3754      2.00000
      6     -24.3546      2.00000
      7     -24.3348      2.00000
      8     -24.3139      2.00000
      9     -21.6983      2.00000
     10     -21.6784      2.00000
     11     -21.6588      2.00000
     12     -21.6380      2.00000
     13     -20.0499      2.00000
     14     -20.0293      2.00000
     15     -20.0103      2.00000
     16     -19.9907      2.00000
     17     -18.2063      2.00000
     18     -18.2039      2.00000
     19     -18.2020      2.00000
     20     -18.2014      2.00000
     21     -16.5553      2.00000
     22     -16.5381      2.00000
     23     -16.5293      2.00000
     24     -16.5250      2.00000
     25     -14.3091      2.00000
     26     -14.2496      2.00000
     27     -14.2211      2.00000
     28     -14.2120      2.00000
     29     -12.5008      2.00000
     30     -12.4689      2.00000
     31     -12.4437      2.00000
     32     -12.4185      2.00000
     33     -12.4000      2.00000
     34     -12.2992      2.00000
     35     -12.2938      2.00000
     36     -12.2364      2.00000
     37     -12.2258      2.00000
     38     -12.1020      2.00000
     39     -12.0997      2.00000
     40     -11.9710      2.00000
     41     -11.8891      2.00000
     42     -11.8847      2.00000
     43     -11.8268      2.00000
     44     -11.7865      2.00000
     45     -10.6341      2.00000
     46     -10.4483      2.00000
     47     -10.3207      2.00000
     48     -10.3004      2.00000
     49     -10.2813      2.00000
     50     -10.2603      2.00000
     51     -10.1802      2.00000
     52     -10.1136      2.00000
     53     -10.0347      2.00000
     54     -10.0332      2.00000
     55      -9.9748      2.00000
     56      -9.9457      2.00000
     57      -8.0255      2.00000
     58      -7.8539      2.00000
     59      -7.7325      2.00000
     60      -7.6898      2.00000
     61      -7.6879      2.00000
     62      -7.6878      2.00000
     63      -7.5996      2.00000
     64      -7.5608      2.00000
     65      -7.4291      2.00000
     66      -7.3603      2.00000
     67      -7.3301      2.00000
     68      -7.2754      2.00000
     69      -6.3636      2.00000
     70      -6.2116      2.00000
     71      -6.0792      2.00000
     72      -5.9635      2.00000
     73      -5.9182      2.00000
     74      -5.8849      2.00000
     75      -5.8562      1.99998
     76      -5.8135      1.99977
     77      -5.8046      1.99963
     78      -5.7788      1.99860
     79      -5.7298      1.98762
     80      -5.6351      1.75464
     81      -5.2231      0.00000
     82      -5.0973      0.00000
     83      -4.9481      0.00000
     84      -4.8485      0.00000
     85      -4.6549      0.00000
     86      -4.5495      0.00000
     87      -4.3904      0.00000
     88      -4.3622      0.00000
     89      -4.3584      0.00000
     90      -4.3476      0.00000
     91      -4.2273      0.00000
     92      -4.0908      0.00000
     93      -4.0886      0.00000
     94      -4.0843      0.00000
     95      -3.9622      0.00000
     96      -3.9495      0.00000
     97      -3.8751      0.00000
     98      -3.7658      0.00000
     99      -3.6641      0.00000
    100      -3.6324      0.00000
    101      -3.4700      0.00000
    102      -3.2910      0.00000
    103      -3.2250      0.00000
    104      -3.1769      0.00000
    105      -3.1536      0.00000
    106      -3.0209      0.00000
    107      -2.9155      0.00000
    108      -2.8227      0.00000

 k-point    12 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.2343      2.00000
      2     -26.2031      2.00000
      3     -26.2030      2.00000
      4     -26.1700      2.00000
      5     -24.3769      2.00000
      6     -24.3448      2.00000
      7     -24.3447      2.00000
      8     -24.3123      2.00000
      9     -21.6999      2.00000
     10     -21.6686      2.00000
     11     -21.6686      2.00000
     12     -21.6364      2.00000
     13     -20.0513      2.00000
     14     -20.0199      2.00000
     15     -20.0198      2.00000
     16     -19.9891      2.00000
     17     -18.2067      2.00000
     18     -18.2028      2.00000
     19     -18.2026      2.00000
     20     -18.2015      2.00000
     21     -16.5539      2.00000
     22     -16.5363      2.00000
     23     -16.5291      2.00000
     24     -16.5284      2.00000
     25     -14.3079      2.00000
     26     -14.2401      2.00000
     27     -14.2378      2.00000
     28     -14.2064      2.00000
     29     -12.5000      2.00000
     30     -12.4822      2.00000
     31     -12.4379      2.00000
     32     -12.4316      2.00000
     33     -12.3961      2.00000
     34     -12.2685      2.00000
     35     -12.2587      2.00000
     36     -12.2412      2.00000
     37     -12.1925      2.00000
     38     -12.1919      2.00000
     39     -12.1075      2.00000
     40     -11.9737      2.00000
     41     -11.8630      2.00000
     42     -11.8586      2.00000
     43     -11.8581      2.00000
     44     -11.7849      2.00000
     45     -10.6469      2.00000
     46     -10.3623      2.00000
     47     -10.3578      2.00000
     48     -10.3086      2.00000
     49     -10.2927      2.00000
     50     -10.2914      2.00000
     51     -10.1838      2.00000
     52     -10.1170      2.00000
     53     -10.0084      2.00000
     54     -10.0055      2.00000
     55     -10.0047      2.00000
     56      -9.9484      2.00000
     57      -8.0361      2.00000
     58      -7.7806      2.00000
     59      -7.7749      2.00000
     60      -7.7037      2.00000
     61      -7.7014      2.00000
     62      -7.6977      2.00000
     63      -7.5805      2.00000
     64      -7.5665      2.00000
     65      -7.4256      2.00000
     66      -7.3510      2.00000
     67      -7.3482      2.00000
     68      -7.2664      2.00000
     69      -6.3737      2.00000
     70      -6.1456      2.00000
     71      -6.1429      2.00000
     72      -5.9568      2.00000
     73      -5.9206      2.00000
     74      -5.8725      1.99999
     75      -5.8670      1.99999
     76      -5.8160      1.99980
     77      -5.8033      1.99960
     78      -5.7576      1.99620
     79      -5.7571      1.99612
     80      -5.6256      1.69567
     81      -5.2006      0.00000
     82      -5.0475      0.00000
     83      -4.9925      0.00000
     84      -4.9009      0.00000
     85      -4.6287      0.00000
     86      -4.4237      0.00000
     87      -4.4112      0.00000
     88      -4.3980      0.00000
     89      -4.3831      0.00000
     90      -4.3248      0.00000
     91      -4.2813      0.00000
     92      -4.2473      0.00000
     93      -4.1732      0.00000
     94      -4.1144      0.00000
     95      -3.9738      0.00000
     96      -3.8940      0.00000
     97      -3.8337      0.00000
     98      -3.7789      0.00000
     99      -3.5386      0.00000
    100      -3.5337      0.00000
    101      -3.4646      0.00000
    102      -3.4301      0.00000
    103      -3.1497      0.00000
    104      -3.1417      0.00000
    105      -3.0547      0.00000
    106      -3.0038      0.00000
    107      -2.9389      0.00000
    108      -2.6636      0.00000

 k-point    13 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.2330      2.00000
      2     -26.2129      2.00000
      3     -26.1928      2.00000
      4     -26.1717      2.00000
      5     -24.3752      2.00000
      6     -24.3546      2.00000
      7     -24.3349      2.00000
      8     -24.3139      2.00000
      9     -21.6984      2.00000
     10     -21.6783      2.00000
     11     -21.6587      2.00000
     12     -21.6381      2.00000
     13     -20.0495      2.00000
     14     -20.0294      2.00000
     15     -20.0106      2.00000
     16     -19.9906      2.00000
     17     -18.2067      2.00000
     18     -18.2037      2.00000
     19     -18.2017      2.00000
     20     -18.2014      2.00000
     21     -16.5481      2.00000
     22     -16.5353      2.00000
     23     -16.5327      2.00000
     24     -16.5316      2.00000
     25     -14.2970      2.00000
     26     -14.2590      2.00000
     27     -14.2331      2.00000
     28     -14.2036      2.00000
     29     -12.4901      2.00000
     30     -12.4708      2.00000
     31     -12.4519      2.00000
     32     -12.4325      2.00000
     33     -12.3975      2.00000
     34     -12.2915      2.00000
     35     -12.2720      2.00000
     36     -12.2669      2.00000
     37     -12.1968      2.00000
     38     -12.1289      2.00000
     39     -12.0979      2.00000
     40     -11.9635      2.00000
     41     -11.8924      2.00000
     42     -11.8800      2.00000
     43     -11.8307      2.00000
     44     -11.7839      2.00000
     45     -10.6295      2.00000
     46     -10.4448      2.00000
     47     -10.3191      2.00000
     48     -10.2991      2.00000
     49     -10.2645      2.00000
     50     -10.2626      2.00000
     51     -10.2038      2.00000
     52     -10.1087      2.00000
     53     -10.0385      2.00000
     54     -10.0333      2.00000
     55      -9.9797      2.00000
     56      -9.9438      2.00000
     57      -8.0216      2.00000
     58      -7.8620      2.00000
     59      -7.7274      2.00000
     60      -7.7227      2.00000
     61      -7.6799      2.00000
     62      -7.6595      2.00000
     63      -7.5917      2.00000
     64      -7.5636      2.00000
     65      -7.4118      2.00000
     66      -7.3714      2.00000
     67      -7.3430      2.00000
     68      -7.2775      2.00000
     69      -6.3583      2.00000
     70      -6.2100      2.00000
     71      -6.0802      2.00000
     72      -5.9638      2.00000
     73      -5.9162      2.00000
     74      -5.8795      2.00000
     75      -5.8565      1.99998
     76      -5.8169      1.99981
     77      -5.8104      1.99973
     78      -5.7791      1.99862
     79      -5.7310      1.98819
     80      -5.6372      1.76679
     81      -5.3380      0.00237
     82      -5.1725      0.00000
     83      -4.7645      0.00000
     84      -4.7540      0.00000
     85      -4.6348      0.00000
     86      -4.5789      0.00000
     87      -4.5036      0.00000
     88      -4.4766      0.00000
     89      -4.4534      0.00000
     90      -4.4517      0.00000
     91      -4.4103      0.00000
     92      -4.2905      0.00000
     93      -4.1456      0.00000
     94      -3.9994      0.00000
     95      -3.9311      0.00000
     96      -3.7460      0.00000
     97      -3.7128      0.00000
     98      -3.6402      0.00000
     99      -3.4410      0.00000
    100      -3.3089      0.00000
    101      -3.2150      0.00000
    102      -3.1575      0.00000
    103      -3.1156      0.00000
    104      -3.0650      0.00000
    105      -2.9394      0.00000
    106      -2.8388      0.00000
    107      -2.8221      0.00000
    108      -2.8090      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
 10.444  13.894   0.000  -0.000   0.000  -0.003   0.005  -0.004
 13.894  18.483   0.000  -0.000   0.001  -0.003   0.007  -0.005
  0.000   0.000  -4.527   0.010  -0.006   8.852  -0.015   0.009
 -0.000  -0.000   0.010  -4.548   0.014  -0.015   8.886  -0.022
  0.000   0.001  -0.006   0.014  -4.531   0.009  -0.022   8.859
 -0.003  -0.003   8.852  -0.015   0.009 -19.457   0.024  -0.014
  0.005   0.007  -0.015   8.886  -0.022   0.024 -19.509   0.035
 -0.004  -0.005   0.009  -0.022   8.859  -0.014   0.035 -19.467
 total augmentation occupancy for first ion, spin component:            1
  8.752  -3.968   0.397  -0.951   0.571   0.074  -0.177   0.106
 -3.968   1.920  -0.238   0.565  -0.342  -0.044   0.107  -0.064
  0.397  -0.238   1.366  -0.277   0.156   0.093  -0.046   0.026
 -0.951   0.565  -0.277   1.955  -0.398  -0.046   0.193  -0.066
  0.571  -0.342   0.156  -0.398   1.483   0.026  -0.066   0.113
  0.074  -0.044   0.093  -0.046   0.026   0.007  -0.007   0.004
 -0.177   0.107  -0.046   0.193  -0.066  -0.007   0.022  -0.010
  0.106  -0.064   0.026  -0.066   0.113   0.004  -0.010   0.010


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


    CHARGE:  cpu time      1.3674: real time      1.3795
    FORLOC:  cpu time      0.1610: real time      0.1619
    FORNL :  cpu time     14.1324: real time     14.2715
    STRESS:  cpu time     15.4619: real time     15.5958
    FORCOR:  cpu time      0.6463: real time      0.6507
    FORHAR:  cpu time      0.2853: real time      0.2876
    MIXING:  cpu time      0.0541: real time      0.0546
    OFIELD:  cpu time      0.0005: real time      0.0020

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -2.33833

 E6    (eV) :    -1.7273
 E8    (eV) :    -0.6111
 % E8        : 26.13
    FORVDW:  cpu time      0.1062: real time      0.1073

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    24.70323    24.70323    24.70323
  Ewald   73934.67699 73472.93621-74986.59347   935.61646 -1245.96257 -1794.49007
  Hartree 75778.04855 75666.49130-73419.77528   387.58056  -352.04411  -497.38961
  E(xc)    -619.35907  -621.67273  -609.23746     3.44960    -5.90500    -8.60072
  Local  ************************146800.52632 -1238.18436  1451.04797  2079.39602
  n-local  -238.21294  -228.27125  -277.14336   -12.81668    23.68116    33.87203
  augment     8.01939     7.93179     8.02823     0.06434    -0.19772    -0.24633
  Kinetic  2693.09647  2746.60265  2461.86632   -74.71394   126.79091   183.75772
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -2.99727    -2.97771    -1.90615    -0.03195    -0.07646    -0.16338
  -------------------------------------------------------------------------------------
  Total       4.34585     3.97190     0.46838     0.96401    -2.66581    -3.86433
  in kB       1.50912     1.37926     0.16265     0.33476    -0.92572    -1.34191
  external pressure =        1.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     4613.83
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094 -0.021336282  0.054062792
     1.983545134 10.227272621  0.000000000    -0.000000000  0.097777779  0.038588726
   -28.188080836-19.586561843 49.629275919     0.000000000  0.000000000  0.020149397

  length of vectors
     9.089992317 10.417847981 60.342906246     0.124420510  0.105117000  0.020149397


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.671E+02 0.421E+02 -.316E+03   -.684E+02 -.430E+02 0.318E+03   0.127E+01 0.880E+00 -.159E+01   0.250E-08 -.143E-05 -.168E-03
   0.620E+02 0.467E+02 -.304E+02   -.638E+02 -.479E+02 0.336E+02   0.169E+01 0.118E+01 -.223E+01   -.144E-04 -.571E-05 -.165E-03
   0.658E+02 0.466E+02 -.514E+03   -.674E+02 -.477E+02 0.517E+03   0.146E+01 0.105E+01 -.213E+01   -.312E-05 -.338E-05 -.129E-03
   0.671E+02 0.421E+02 -.316E+03   -.684E+02 -.430E+02 0.318E+03   0.127E+01 0.880E+00 -.159E+01   0.218E-05 -.167E-05 -.171E-03
   0.649E+02 0.420E+02 0.199E+03   -.668E+02 -.432E+02 -.195E+03   0.180E+01 0.121E+01 -.283E+01   0.180E-04 0.785E-05 -.183E-03
   0.649E+02 0.420E+02 0.199E+03   -.668E+02 -.432E+02 -.195E+03   0.180E+01 0.121E+01 -.283E+01   0.159E-04 0.675E-05 -.185E-03
   0.671E+02 0.421E+02 -.316E+03   -.684E+02 -.430E+02 0.318E+03   0.127E+01 0.880E+00 -.159E+01   0.249E-06 -.149E-05 -.169E-03
   0.620E+02 0.467E+02 -.304E+02   -.638E+02 -.479E+02 0.336E+02   0.169E+01 0.118E+01 -.223E+01   -.307E-05 0.264E-06 -.177E-03
   0.620E+02 0.467E+02 -.304E+02   -.638E+02 -.479E+02 0.336E+02   0.169E+01 0.118E+01 -.223E+01   0.108E-04 0.819E-05 -.196E-03
   0.658E+02 0.466E+02 -.514E+03   -.674E+02 -.477E+02 0.517E+03   0.146E+01 0.105E+01 -.213E+01   -.158E-05 -.148E-05 -.129E-03
   0.649E+02 0.420E+02 0.199E+03   -.668E+02 -.432E+02 -.195E+03   0.180E+01 0.121E+01 -.283E+01   0.298E-04 0.188E-04 -.209E-03
   0.658E+02 0.466E+02 -.514E+03   -.674E+02 -.477E+02 0.517E+03   0.146E+01 0.105E+01 -.213E+01   -.295E-05 -.250E-05 -.129E-03
   0.649E+02 0.420E+02 0.199E+03   -.668E+02 -.432E+02 -.195E+03   0.180E+01 0.121E+01 -.283E+01   0.152E-04 0.871E-05 -.189E-03
   0.620E+02 0.467E+02 -.304E+02   -.638E+02 -.479E+02 0.336E+02   0.169E+01 0.118E+01 -.223E+01   0.775E-05 0.123E-04 -.199E-03
   0.658E+02 0.466E+02 -.514E+03   -.674E+02 -.477E+02 0.517E+03   0.146E+01 0.105E+01 -.213E+01   -.219E-05 -.215E-05 -.127E-03
   0.671E+02 0.421E+02 -.316E+03   -.684E+02 -.430E+02 0.318E+03   0.127E+01 0.880E+00 -.159E+01   0.211E-05 0.124E-05 -.168E-03
   0.151E+02 0.113E+02 -.416E+02   -.175E+02 -.130E+02 0.456E+02   0.279E+01 0.194E+01 -.476E+01   -.135E-05 0.145E-06 -.425E-04
   0.207E+02 0.132E+02 -.117E+03   -.232E+02 -.149E+02 0.121E+03   0.276E+01 0.192E+01 -.473E+01   -.410E-06 -.215E-06 -.355E-04
   0.207E+02 0.132E+02 -.117E+03   -.232E+02 -.149E+02 0.121E+03   0.276E+01 0.192E+01 -.473E+01   0.932E-07 -.190E-06 -.357E-04
   0.161E+02 0.103E+02 0.198E+02   -.186E+02 -.120E+02 -.157E+02   0.281E+01 0.195E+01 -.480E+01   0.752E-05 0.370E-05 -.598E-04
   0.161E+02 0.103E+02 0.198E+02   -.186E+02 -.120E+02 -.157E+02   0.281E+01 0.195E+01 -.480E+01   0.513E-05 0.248E-05 -.580E-04
   0.207E+02 0.132E+02 -.117E+03   -.232E+02 -.149E+02 0.121E+03   0.276E+01 0.192E+01 -.473E+01   0.171E-06 0.193E-06 -.356E-04
   0.151E+02 0.113E+02 -.416E+02   -.175E+02 -.130E+02 0.456E+02   0.279E+01 0.194E+01 -.476E+01   0.206E-05 0.239E-05 -.491E-04
   0.161E+02 0.103E+02 0.198E+02   -.186E+02 -.120E+02 -.157E+02   0.281E+01 0.195E+01 -.480E+01   0.520E-05 0.261E-05 -.576E-04
   0.207E+02 0.132E+02 -.117E+03   -.232E+02 -.149E+02 0.121E+03   0.276E+01 0.192E+01 -.473E+01   -.160E-06 -.196E-06 -.358E-04
   0.161E+02 0.103E+02 0.198E+02   -.186E+02 -.120E+02 -.157E+02   0.281E+01 0.195E+01 -.480E+01   0.433E-05 0.224E-05 -.553E-04
   0.207E+02 0.137E+02 -.153E+03   -.231E+02 -.154E+02 0.157E+03   0.276E+01 0.192E+01 -.480E+01   -.159E-05 -.116E-05 -.270E-04
   0.151E+02 0.113E+02 -.416E+02   -.175E+02 -.130E+02 0.456E+02   0.279E+01 0.194E+01 -.476E+01   0.102E-05 0.116E-05 -.460E-04
   0.207E+02 0.137E+02 -.153E+03   -.231E+02 -.154E+02 0.157E+03   0.276E+01 0.192E+01 -.480E+01   -.137E-05 -.101E-05 -.271E-04
   0.207E+02 0.137E+02 -.153E+03   -.231E+02 -.154E+02 0.157E+03   0.276E+01 0.192E+01 -.480E+01   -.147E-05 -.112E-05 -.269E-04
   0.207E+02 0.137E+02 -.153E+03   -.231E+02 -.154E+02 0.157E+03   0.276E+01 0.192E+01 -.480E+01   -.157E-05 -.126E-05 -.271E-04
   0.151E+02 0.113E+02 -.416E+02   -.175E+02 -.130E+02 0.456E+02   0.279E+01 0.194E+01 -.476E+01   -.912E-06 -.200E-06 -.423E-04
   -.666E+02 -.419E+02 -.247E+03   0.858E+02 0.552E+02 0.213E+03   -.187E+02 -.130E+02 0.347E+02   0.457E-05 0.437E-05 -.196E-03
   -.666E+02 -.419E+02 -.247E+03   0.858E+02 0.552E+02 0.213E+03   -.187E+02 -.130E+02 0.347E+02   0.400E-06 -.280E-06 -.195E-03
   -.666E+02 -.419E+02 -.247E+03   0.858E+02 0.552E+02 0.213E+03   -.187E+02 -.130E+02 0.347E+02   0.966E-06 0.151E-05 -.195E-03
   -.705E+02 -.497E+02 0.641E+03   0.900E+02 0.631E+02 -.676E+03   -.188E+02 -.129E+02 0.349E+02   -.211E-04 -.107E-04 -.507E-04
   -.623E+02 -.476E+02 0.453E+02   0.816E+02 0.611E+02 -.795E+02   -.188E+02 -.131E+02 0.349E+02   0.408E-06 -.687E-05 -.242E-03
   -.623E+02 -.476E+02 0.453E+02   0.816E+02 0.611E+02 -.795E+02   -.188E+02 -.131E+02 0.349E+02   0.173E-05 -.370E-05 -.240E-03
   -.623E+02 -.476E+02 0.453E+02   0.816E+02 0.611E+02 -.795E+02   -.188E+02 -.131E+02 0.349E+02   -.308E-05 -.582E-05 -.235E-03
   -.705E+02 -.497E+02 0.641E+03   0.900E+02 0.631E+02 -.676E+03   -.188E+02 -.129E+02 0.349E+02   -.836E-05 0.905E-06 -.803E-04
   -.713E+02 -.439E+02 0.404E+03   0.912E+02 0.577E+02 -.439E+03   -.191E+02 -.133E+02 0.356E+02   0.108E-04 0.487E-05 -.220E-03
   -.713E+02 -.439E+02 0.404E+03   0.912E+02 0.577E+02 -.439E+03   -.191E+02 -.133E+02 0.356E+02   -.244E-04 -.131E-04 -.177E-03
   -.713E+02 -.439E+02 0.404E+03   0.912E+02 0.577E+02 -.439E+03   -.191E+02 -.133E+02 0.356E+02   0.490E-05 0.135E-04 -.225E-03
   -.713E+02 -.439E+02 0.404E+03   0.912E+02 0.577E+02 -.439E+03   -.191E+02 -.133E+02 0.356E+02   -.861E-05 -.271E-05 -.197E-03
   -.705E+02 -.497E+02 0.641E+03   0.900E+02 0.631E+02 -.676E+03   -.188E+02 -.129E+02 0.349E+02   -.304E-04 -.151E-04 -.489E-04
   -.705E+02 -.497E+02 0.641E+03   0.900E+02 0.631E+02 -.676E+03   -.188E+02 -.129E+02 0.349E+02   -.283E-04 -.137E-04 -.344E-04
   -.666E+02 -.419E+02 -.247E+03   0.858E+02 0.552E+02 0.213E+03   -.187E+02 -.130E+02 0.347E+02   0.455E-05 0.359E-05 -.195E-03
   -.623E+02 -.476E+02 0.453E+02   0.816E+02 0.611E+02 -.795E+02   -.188E+02 -.131E+02 0.349E+02   -.133E-06 -.929E-06 -.237E-03
 -----------------------------------------------------------------------------------------------
   0.247E+03 0.171E+03 -.436E+03   -.199E-12 -.284E-13 0.000E+00   -.232E+03 -.161E+03 0.449E+03   -.468E-05 0.964E-05 -.613E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -15.32655    -10.64969     26.98465        -0.373086     -0.246904      0.840104
     -9.78978     -9.96056     25.23849        -0.364114     -0.257875      0.778558
     -9.00494     -8.78201     28.73081        -0.393713     -0.266107      0.813251
    -12.55816     -8.09287     26.98465        -0.373086     -0.246904      0.840104
    -13.34300     -9.27142     23.49232        -0.392019     -0.274495      0.795593
     -5.03785     -1.60097     23.49232        -0.392019     -0.274495      0.795593
     -9.78978     -5.53606     26.98465        -0.373086     -0.246904      0.840104
    -13.34300     -4.84692     25.23849        -0.364114     -0.257875      0.778558
     -7.02139     -7.40374     25.23849        -0.364114     -0.257875      0.778558
    -11.77332    -11.33883     28.73081        -0.393713     -0.266107      0.813251
     -7.80623     -4.15778     23.49232        -0.392019     -0.274495      0.795593
    -12.55816     -3.66837     28.73081        -0.393713     -0.266107      0.813251
    -10.57462     -6.71460     23.49232        -0.392019     -0.274495      0.795593
    -10.57462     -2.29010     25.23849        -0.364114     -0.257875      0.778558
    -15.32655     -6.22519     28.73081        -0.393713     -0.266107      0.813251
     -7.02139     -2.97924     26.98465        -0.373086     -0.246904      0.840104
    -11.08492     -2.64469     26.13695         0.058608      0.035564     -1.031076
    -15.83685    -11.00428     27.88311         0.028788      0.020717     -0.941810
    -13.06847     -8.44746     27.88311         0.028788      0.020717     -0.941810
    -13.85331     -9.62601     24.39079         0.062575      0.035071     -0.997660
    -11.08492     -7.06919     24.39079         0.062575      0.035071     -0.997660
     -7.53170     -3.33382     27.88311         0.028788      0.020717     -0.941810
    -10.30008    -10.31514     26.13695         0.058608      0.035564     -1.031076
     -5.54815     -1.95555     24.39079         0.062575      0.035071     -0.997660
    -10.30008     -5.89064     27.88311         0.028788      0.020717     -0.941810
     -8.31654     -4.51237     24.39079         0.062575      0.035071     -0.997660
    -13.06847     -4.02296     29.62928         0.016124      0.001044     -0.785845
    -13.85331     -5.20151     26.13695         0.058608      0.035564     -1.031076
    -12.28363    -11.69341     29.62928         0.016124      0.001044     -0.785845
    -15.83685     -6.57978     29.62928         0.016124      0.001044     -0.785845
     -9.51524     -9.13660     29.62928         0.016124      0.001044     -0.785845
     -7.53170     -7.75832     26.13695         0.058608      0.035564     -1.031076
    -11.23149    -10.96233     27.77683         0.197416      0.143756      0.392232
     -8.46310     -8.40551     27.77683         0.197416      0.143756      0.392232
    -12.01633     -3.29188     27.77683         0.197416      0.143756      0.392232
     -4.49601     -1.22447     22.53834         0.497831      0.355674     -0.211050
    -12.01633     -7.71638     26.03066         0.196157      0.134990      0.403703
    -14.78471    -10.27319     26.03066         0.196157      0.134990      0.403703
     -9.24794     -5.15956     26.03066         0.196157      0.134990      0.403703
     -7.26440     -3.78129     22.53834         0.497831      0.355674     -0.211050
     -6.47956     -7.02724     24.28450         0.465432      0.318567     -0.056003
     -9.24794     -9.58406     24.28450         0.465432      0.318567     -0.056003
    -10.03278     -1.91360     24.28450         0.465432      0.318567     -0.056003
    -12.80117     -4.47042     24.28450         0.465432      0.318567     -0.056003
    -10.03278     -6.33811     22.53834         0.497831      0.355674     -0.211050
    -12.80117     -8.89492     22.53834         0.497831      0.355674     -0.211050
    -14.78471     -5.84869     27.77683         0.197416      0.143756      0.392232
     -6.47956     -2.60274     26.03066         0.196157      0.134990      0.403703
 -----------------------------------------------------------------------------------
    total drift:                               14.784784     10.273230     12.451822


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -313.93748574 eV

  energy  without entropy=     -313.89199660  energy(sigma->0) =     -313.91474117
 


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


    POTLOK:  cpu time      0.5642: real time      0.5680


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


 writing wavefunctions
     LOOP+:  cpu time   1679.0261: real time   1695.3861
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   549531. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     115558. kBytes
   fftplans  :      74099. kBytes
   grid      :     130781. kBytes
   one-center:         18. kBytes
   wavefun   :     199075. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1716.205
                            User time (sec):     1645.778
                          System time (sec):       70.427
                         Elapsed time (sec):     1737.722
  
                   Maximum memory used (kb):      796920.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       339522
                          Major page faults:          404
                 Voluntary context switches:         3315
