 vasp.6.4.1 05Apr23 (build Feb  4 2025 17:28:06) complex                         
 executed on             LinuxGNU date 2025.03.29  16:11:27
 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 = 0.03
   PREC = Accurate
   ISMEAR = -5
   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

 TETIRR: Found     72 inequivalent tetrahedra from      150
 
 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 =      1    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 =    -5;   SIGMA  =   0.03  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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  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


 
 old parameters found on file WAVECAR:
  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

 
 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     22.0308: real time     22.1873
 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:
 number of electron     159.9999997 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      0.0027: real time      0.0027


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




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


    POTLOK:  cpu time      0.5706: real time      0.5751
    SETDIJ:  cpu time      0.0045: real time      0.0050
     EDDAV:  cpu time     24.0326: real time     24.3154
 BZINTS: Fermi energy:   -5.590334;  160.000000 electrons
         Band energy:-0.208906E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0051: real time      0.0052
    CHARGE:  cpu time      1.3322: real time      1.3428
    MIXING:  cpu time      0.0410: real time      0.0416
    --------------------------------------------
      LOOP:  cpu time     25.9862: real time     26.2851

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) :-0.3115807E+03  (-0.1296481E-05)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5887186 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.355650      1.636830     -4.147470 electrons x Angstroem
 Tr[quadrupol]     -2839.000115

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.660031 eV
 added-field ion interaction         35.004409 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53031E-01    rms(broyden)= 0.53031E-01
  rms(prec ) = 0.62548E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.04760934
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78024.79913814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.99074450
  PAW double counting   =     14337.35371812   -14370.17960148
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2089.06140074
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.58067209 eV

  energy without entropy =     -311.58067209  energy(sigma->0) =     -311.58067209


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




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


    POTLOK:  cpu time      0.5617: real time      0.5659
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time     22.6836: real time     22.8902
 BZINTS: Fermi energy:   -5.489333;  160.000000 electrons
         Band energy:-0.208414E+04;  BLOECHL correction:   -0.006604
       DOS:  cpu time      0.0189: real time      0.0191
    CHARGE:  cpu time      1.4082: real time      1.4520
    MIXING:  cpu time      0.0220: real time      0.0223
    --------------------------------------------
      LOOP:  cpu time     24.6963: real time     24.9513

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) :-0.9881090E-02  (-0.4127460E-02)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5284499 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.362976      1.641920     -4.160368 electrons x Angstroem
 Tr[quadrupol]     -2839.107944

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.664143 eV
 added-field ion interaction         35.113268 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13890E+00    rms(broyden)= 0.13890E+00
  rms(prec ) = 0.15404E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2705
  0.2705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.15235590
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78030.01897766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.19584321
  PAW double counting   =     14349.41554043   -14382.26071692
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2084.14199442
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.59055318 eV

  energy without entropy =     -311.59055318  energy(sigma->0) =     -311.59055318


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




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


    POTLOK:  cpu time      0.5599: real time      0.5659
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time     22.7016: real time     22.9455
 BZINTS: Fermi energy:   -5.579469;  160.000000 electrons
         Band energy:-0.208735E+04;  BLOECHL correction:   -0.000314
       DOS:  cpu time      0.0155: real time      0.0156
    CHARGE:  cpu time      1.3698: real time      1.3801
    MIXING:  cpu time      0.0401: real time      0.0407
    --------------------------------------------
      LOOP:  cpu time     24.6889: real time     24.9498

 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.2104392E-01  (-0.2270657E-02)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5796903 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.358965      1.639133     -4.153307 electrons x Angstroem
 Tr[quadrupol]     -2839.049217

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.661890 eV
 added-field ion interaction         35.053674 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25421E-01    rms(broyden)= 0.25419E-01
  rms(prec ) = 0.32384E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1787
  0.2657  0.0916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.09501434
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78026.60158398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.04870510
  PAW double counting   =     14341.53267132   -14374.36153012
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2087.35018221
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56950926 eV

  energy without entropy =     -311.56950926  energy(sigma->0) =     -311.56950926


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




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


    POTLOK:  cpu time      0.5649: real time      0.5687
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time     23.6786: real time     24.0209
 BZINTS: Fermi energy:   -5.585497;  160.000000 electrons
         Band energy:-0.208760E+04;  BLOECHL correction:   -0.000230
       DOS:  cpu time      0.0166: real time      0.0167
    CHARGE:  cpu time      1.3600: real time      1.4049
    MIXING:  cpu time      0.0226: real time      0.0228
    --------------------------------------------
      LOOP:  cpu time     25.6445: real time     26.0358

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) :-0.1118157E-02  (-0.1015060E-03)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5819484 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.358326      1.638689     -4.152181 electrons x Angstroem
 Tr[quadrupol]     -2839.039441

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.661531 eV
 added-field ion interaction         35.044175 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32745E-01    rms(broyden)= 0.32745E-01
  rms(prec ) = 0.40628E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3126
  0.3441  0.2139  0.3797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.08587459
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78026.33318324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.04297705
  PAW double counting   =     14340.92537673   -14373.75430913
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2087.60475970
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.57062742 eV

  energy without entropy =     -311.57062742  energy(sigma->0) =     -311.57062742


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




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


    POTLOK:  cpu time      0.5625: real time      0.5686
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time     24.1445: real time     24.3714
 BZINTS: Fermi energy:   -5.585308;  160.000000 electrons
         Band energy:-0.208760E+04;  BLOECHL correction:   -0.000235
       DOS:  cpu time      0.0165: real time      0.0166
    CHARGE:  cpu time      2.2088: real time      2.2518
    MIXING:  cpu time      0.0232: real time      0.0236
    --------------------------------------------
      LOOP:  cpu time     26.9572: real time     27.2338

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.1750537E-04  (-0.3771725E-05)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5818915 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.358322      1.638686     -4.152174 electrons x Angstroem
 Tr[quadrupol]     -2839.039355

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.661529 eV
 added-field ion interaction         35.044116 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32318E-01    rms(broyden)= 0.32318E-01
  rms(prec ) = 0.40127E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5364
  0.7987  0.6842  0.2394  0.4231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.08581744
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78026.33580065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.04325256
  PAW double counting   =     14340.91980682   -14373.74875623
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2087.60232614
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.57060992 eV

  energy without entropy =     -311.57060992  energy(sigma->0) =     -311.57060992


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




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


    POTLOK:  cpu time      0.5572: real time      0.5743
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time     23.9676: real time     24.2305
 BZINTS: Fermi energy:   -5.578107;  160.000000 electrons
         Band energy:-0.208742E+04;  BLOECHL correction:   -0.000320
       DOS:  cpu time      0.0168: real time      0.0169
    CHARGE:  cpu time      1.3793: real time      1.3937
    MIXING:  cpu time      0.0226: real time      0.0227
    --------------------------------------------
      LOOP:  cpu time     25.9453: real time     26.2398

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) : 0.1028812E-02  (-0.5176170E-04)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5786360 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.358850      1.639053     -4.153103 electrons x Angstroem
 Tr[quadrupol]     -2839.045303

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.661825 eV
 added-field ion interaction         35.051954 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25358E-01    rms(broyden)= 0.25358E-01
  rms(prec ) = 0.32321E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4365
  0.6124  0.7055  0.2393  0.4177  0.2078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.09335986
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78026.53671948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.05109430
  PAW double counting   =     14341.22689231   -14374.05629586
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2087.41530851
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56958110 eV

  energy without entropy =     -311.56958110  energy(sigma->0) =     -311.56958110


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




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


    POTLOK:  cpu time      0.5613: real time      0.5649
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time     25.3565: real time     25.6289
 BZINTS: Fermi energy:   -5.577734;  160.000000 electrons
         Band energy:-0.208744E+04;  BLOECHL correction:   -0.000322
       DOS:  cpu time      0.0157: real time      0.0158
    CHARGE:  cpu time      1.3481: real time      1.3587
    MIXING:  cpu time      0.0232: real time      0.0233
    --------------------------------------------
      LOOP:  cpu time     27.3071: real time     27.5939

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) : 0.1921969E-04  (-0.3802103E-05)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5786451 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.358845      1.639050     -4.153095 electrons x Angstroem
 Tr[quadrupol]     -2839.044573

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.661823 eV
 added-field ion interaction         35.051886 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25353E-01    rms(broyden)= 0.25353E-01
  rms(prec ) = 0.32290E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6276
  0.8813  0.8813  0.6778  0.6778  0.2390  0.4085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.09329440
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78026.51555203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.05106140
  PAW double counting   =     14341.09627682   -14373.92567802
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2087.43636074
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56956188 eV

  energy without entropy =     -311.56956188  energy(sigma->0) =     -311.56956188


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




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


    POTLOK:  cpu time      0.5556: real time      0.5617
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     23.4256: real time     23.6472
 BZINTS: Fermi energy:   -5.575531;  160.000000 electrons
         Band energy:-0.208721E+04;  BLOECHL correction:   -0.000342
       DOS:  cpu time      0.0170: real time      0.0171
    CHARGE:  cpu time      1.3339: real time      1.3508
    MIXING:  cpu time      0.0422: real time      0.0425
    --------------------------------------------
      LOOP:  cpu time     25.3768: real time     25.6219

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) : 0.6181730E-03  (-0.9149982E-05)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5788893 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.359543      1.639534     -4.154323 electrons x Angstroem
 Tr[quadrupol]     -2839.056797

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.662214 eV
 added-field ion interaction         35.062251 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25438E-01    rms(broyden)= 0.25438E-01
  rms(prec ) = 0.32251E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9118
  1.1325  1.1325  1.3847  1.3847  0.7094  0.2390  0.3998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.10326796
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78026.75590488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.05163105
  PAW double counting   =     14341.39453973   -14374.22207617
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2087.20779769
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56894371 eV

  energy without entropy =     -311.56894371  energy(sigma->0) =     -311.56894371


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




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


    POTLOK:  cpu time      0.5511: real time      0.5546
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     23.9962: real time     24.2115
 BZINTS: Fermi energy:   -5.557211;  160.000000 electrons
         Band energy:-0.208537E+04;  BLOECHL correction:   -0.002302
       DOS:  cpu time      0.0189: real time      0.0190
    CHARGE:  cpu time      1.3696: real time      1.3797
    MIXING:  cpu time      0.0229: real time      0.0230
    --------------------------------------------
      LOOP:  cpu time     25.9645: real time     26.1936

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.1956123E-02  (-0.4698668E-03)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5759011 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.365189      1.643458     -4.164264 electrons x Angstroem
 Tr[quadrupol]     -2839.154059

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.665387 eV
 added-field ion interaction         35.146151 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18283E-01    rms(broyden)= 0.18283E-01
  rms(prec ) = 0.20737E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9281
  1.7676  1.1162  1.1162  0.9940  0.9940  0.7871  0.2390  0.4105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.18399491
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78028.69136603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.05883721
  PAW double counting   =     14343.81545084   -14376.63426965
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2085.36703115
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56698759 eV

  energy without entropy =     -311.56698759  energy(sigma->0) =     -311.56698759


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




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


    POTLOK:  cpu time      0.5518: real time      0.5555
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     24.2470: real time     24.4769
 BZINTS: Fermi energy:   -5.555744;  160.000000 electrons
         Band energy:-0.208564E+04;  BLOECHL correction:   -0.002528
       DOS:  cpu time      0.0190: real time      0.0191
    CHARGE:  cpu time      1.3721: real time      1.3825
    MIXING:  cpu time      0.0245: real time      0.0246
    --------------------------------------------
      LOOP:  cpu time     26.2191: real time     26.4633

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) : 0.1294876E-03  (-0.1940677E-03)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5710512 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.365641      1.643772     -4.165061 electrons x Angstroem
 Tr[quadrupol]     -2839.151351

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.665642 eV
 added-field ion interaction         35.152875 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53174E-02    rms(broyden)= 0.53172E-02
  rms(prec ) = 0.69159E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0223
  1.2012  1.2012  1.4732  1.4732  1.5013  0.8519  0.8519  0.2390  0.4074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.19046375
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78028.41450179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.05326183
  PAW double counting   =     14342.12414913   -14374.94899802
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2085.63862929
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56685810 eV

  energy without entropy =     -311.56685810  energy(sigma->0) =     -311.56685810


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




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


    POTLOK:  cpu time      0.5514: real time      0.5558
    SETDIJ:  cpu time      0.0036: real time      0.0037
     EDDAV:  cpu time     24.5343: real time     24.7652
 BZINTS: Fermi energy:   -5.559816;  160.000000 electrons
         Band energy:-0.208626E+04;  BLOECHL correction:   -0.001820
       DOS:  cpu time      0.0189: real time      0.0190
    CHARGE:  cpu time      1.3449: real time      1.3554
    MIXING:  cpu time      0.0242: real time      0.0243
    --------------------------------------------
      LOOP:  cpu time     26.4773: real time     26.7233

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) : 0.6857909E-04  (-0.2451825E-03)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5739966 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.365830      1.643903     -4.165393 electrons x Angstroem
 Tr[quadrupol]     -2839.141409

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.665748 eV
 added-field ion interaction         35.155681 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21196E-01    rms(broyden)= 0.21196E-01
  rms(prec ) = 0.25213E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0985
  2.2800  2.2800  1.1937  1.1937  0.8926  0.8926  0.8036  0.8036  0.2390  0.4063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.19316368
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.77791289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.03665783
  PAW double counting   =     14339.24620472   -14372.07430202
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.25799712
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56678952 eV

  energy without entropy =     -311.56678952  energy(sigma->0) =     -311.56678952


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




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


    POTLOK:  cpu time      0.5522: real time      0.5561
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time     24.2560: real time     24.4707
 BZINTS: Fermi energy:   -5.554537;  160.000000 electrons
         Band energy:-0.208589E+04;  BLOECHL correction:   -0.002972
       DOS:  cpu time      0.0191: real time      0.0192
    CHARGE:  cpu time      1.3498: real time      1.3608
    MIXING:  cpu time      0.0227: real time      0.0228
    --------------------------------------------
      LOOP:  cpu time     26.2018: real time     26.4316

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) :-0.1262171E-02  (-0.1258230E-04)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5637863 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.367762      1.645245     -4.168794 electrons x Angstroem
 Tr[quadrupol]     -2839.168779

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.666835 eV
 added-field ion interaction         35.184381 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18612E-01    rms(broyden)= 0.18612E-01
  rms(prec ) = 0.19790E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0623
  2.3858  2.3858  1.1966  1.1966  1.0917  0.7987  0.7987  0.2390  0.4075  0.5926
  0.5926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.22077680
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78028.17960152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.03597726
  PAW double counting   =     14338.67651902   -14371.50377023
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2085.88534932
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56805169 eV

  energy without entropy =     -311.56805169  energy(sigma->0) =     -311.56805169


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




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


    POTLOK:  cpu time      0.5499: real time      0.5535
    SETDIJ:  cpu time      0.0025: real time      0.0026
     EDDAV:  cpu time     23.5429: real time     23.7521
 BZINTS: Fermi energy:   -5.566048;  160.000000 electrons
         Band energy:-0.208659E+04;  BLOECHL correction:   -0.000712
       DOS:  cpu time      0.0185: real time      0.0186
    CHARGE:  cpu time      1.3344: real time      1.3445
    MIXING:  cpu time      0.0234: real time      0.0235
    --------------------------------------------
      LOOP:  cpu time     25.4717: real time     25.6948

 eigenvalue-minimisations  :  3316
 total energy-change (2. order) : 0.1295646E-02  (-0.1456671E-04)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5773659 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.366109      1.644097     -4.165883 electrons x Angstroem
 Tr[quadrupol]     -2839.141560

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.665905 eV
 added-field ion interaction         35.159819 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29326E-01    rms(broyden)= 0.29326E-01
  rms(prec ) = 0.34707E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0822
  2.5479  2.5479  1.1822  1.1822  1.1969  0.9281  0.9281  0.2390  0.6936  0.6936
  0.4033  0.4433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.19714487
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.43790968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.02157075
  PAW double counting   =     14337.15867258   -14369.98415208
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.58947878
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56675605 eV

  energy without entropy =     -311.56675605  energy(sigma->0) =     -311.56675605


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




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


    POTLOK:  cpu time      0.5475: real time      0.5512
    SETDIJ:  cpu time      0.0078: real time      0.0078
     EDDAV:  cpu time     24.6760: real time     24.9005
 BZINTS: Fermi energy:   -5.565338;  160.000000 electrons
         Band energy:-0.208636E+04;  BLOECHL correction:   -0.001071
       DOS:  cpu time      0.0181: real time      0.0182
    CHARGE:  cpu time      1.3316: real time      1.3418
    MIXING:  cpu time      0.0230: real time      0.0231
    --------------------------------------------
      LOOP:  cpu time     26.6039: real time     26.8426

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) : 0.2535127E-04  (-0.2379545E-04)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5778518 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.367158      1.644826     -4.167730 electrons x Angstroem
 Tr[quadrupol]     -2839.158422

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.666495 eV
 added-field ion interaction         35.175408 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28669E-01    rms(broyden)= 0.28669E-01
  rms(prec ) = 0.33969E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1121
  2.6827  2.6827  1.1778  1.1778  1.5118  1.0197  1.0197  0.2390  0.6920  0.6920
  0.4063  0.5779  0.5779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.21214385
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.68558054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.01993248
  PAW double counting   =     14337.05068179   -14369.87365002
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.35765453
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56673070 eV

  energy without entropy =     -311.56673070  energy(sigma->0) =     -311.56673070


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




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


    POTLOK:  cpu time      0.5493: real time      0.5535
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     24.9548: real time     25.1873
 BZINTS: Fermi energy:   -5.563181;  160.000000 electrons
         Band energy:-0.208610E+04;  BLOECHL correction:   -0.002004
       DOS:  cpu time      0.0182: real time      0.0183
    CHARGE:  cpu time      1.3474: real time      1.3575
    MIXING:  cpu time      0.0401: real time      0.0407
    --------------------------------------------
      LOOP:  cpu time     26.9146: real time     27.1621

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) :-0.5042010E-03  (-0.4876089E-05)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5744892 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.368446      1.645721     -4.169999 electrons x Angstroem
 Tr[quadrupol]     -2839.177114

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.667221 eV
 added-field ion interaction         35.194552 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18573E-01    rms(broyden)= 0.18573E-01
  rms(prec ) = 0.22071E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2079
  4.4431  2.0513  2.0513  1.1798  1.1798  0.9659  0.9659  0.8357  0.8357  0.8238
  0.2390  0.4063  0.4666  0.4666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.23056198
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.96601371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.02057431
  PAW double counting   =     14336.88948340   -14369.71136800
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.09786917
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56723490 eV

  energy without entropy =     -311.56723490  energy(sigma->0) =     -311.56723490


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




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


    POTLOK:  cpu time      0.5504: real time      0.5543
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     24.4665: real time     24.6942
 BZINTS: Fermi energy:   -5.559383;  160.000000 electrons
         Band energy:-0.208565E+04;  BLOECHL correction:   -0.002975
       DOS:  cpu time      0.0190: real time      0.0191
    CHARGE:  cpu time      1.3424: real time      1.3530
    MIXING:  cpu time      0.0238: real time      0.0239
    --------------------------------------------
      LOOP:  cpu time     26.4049: real time     26.6474

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) :-0.1190754E-02  (-0.1672177E-04)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5655023 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.370745      1.647318     -4.174046 electrons x Angstroem
 Tr[quadrupol]     -2839.210813

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.668517 eV
 added-field ion interaction         35.228712 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11571E-01    rms(broyden)= 0.11570E-01
  rms(prec ) = 0.12949E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2517
  4.0331  4.0331  1.1794  1.1794  1.2645  1.2645  0.9827  0.9827  0.2390  0.7449
  0.7449  0.6392  0.6392  0.4057  0.4433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.26342557
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78028.45421988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.02048162
  PAW double counting   =     14336.69739394   -14369.51633105
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2085.64657214
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56842565 eV

  energy without entropy =     -311.56842565  energy(sigma->0) =     -311.56842565


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




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


    POTLOK:  cpu time      0.5484: real time      0.5520
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time     26.0062: real time     26.3213
 BZINTS: Fermi energy:   -5.570273;  160.000000 electrons
         Band energy:-0.208629E+04;  BLOECHL correction:   -0.000672
       DOS:  cpu time      0.0168: real time      0.0169
    CHARGE:  cpu time      1.3388: real time      1.3498
    MIXING:  cpu time      0.0382: real time      0.0387
    --------------------------------------------
      LOOP:  cpu time     27.9509: real time     28.2811

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) : 0.1412718E-02  (-0.2193356E-04)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5793314 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.368359      1.645661     -4.169846 electrons x Angstroem
 Tr[quadrupol]     -2839.175445

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.667172 eV
 added-field ion interaction         35.193265 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30358E-01    rms(broyden)= 0.30358E-01
  rms(prec ) = 0.35728E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2267
  3.8656  3.8656  1.1798  1.1798  1.6539  1.0916  1.0916  0.9403  0.9403  0.2390
  0.7208  0.7208  0.6360  0.6360  0.4058  0.4599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.22932322
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.76524683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.01344478
  PAW double counting   =     14336.72071285   -14369.53971686
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.29292637
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56701293 eV

  energy without entropy =     -311.56701293  energy(sigma->0) =     -311.56701293


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




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


    POTLOK:  cpu time      0.5490: real time      0.5529
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     24.2979: real time     24.5267
 BZINTS: Fermi energy:   -5.569433;  160.000000 electrons
         Band energy:-0.208612E+04;  BLOECHL correction:   -0.000868
       DOS:  cpu time      0.0182: real time      0.0183
    CHARGE:  cpu time      1.3327: real time      1.3436
    MIXING:  cpu time      0.0240: real time      0.0241
    --------------------------------------------
      LOOP:  cpu time     26.2264: real time     26.4702

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) : 0.1102213E-04  (-0.8489195E-05)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5793780 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.369294      1.646310     -4.171492 electrons x Angstroem
 Tr[quadrupol]     -2839.188841

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.667699 eV
 added-field ion interaction         35.207153 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30516E-01    rms(broyden)= 0.30516E-01
  rms(prec ) = 0.35760E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2355
  3.8070  3.8070  2.1453  1.1801  1.1801  1.3085  1.3085  0.9151  0.9151  0.2390
  0.6475  0.6475  0.7266  0.6551  0.6551  0.4058  0.4609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.24268468
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.95100379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.01380150
  PAW double counting   =     14337.04964357   -14369.86811736
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.12140679
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56700191 eV

  energy without entropy =     -311.56700191  energy(sigma->0) =     -311.56700191


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




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


    POTLOK:  cpu time      0.5506: real time      0.5556
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     23.6179: real time     23.8440
 BZINTS: Fermi energy:   -5.568876;  160.000000 electrons
         Band energy:-0.208603E+04;  BLOECHL correction:   -0.001210
       DOS:  cpu time      0.0177: real time      0.0178
    CHARGE:  cpu time      1.3418: real time      1.3519
    MIXING:  cpu time      0.0252: real time      0.0254
    --------------------------------------------
      LOOP:  cpu time     25.5560: real time     25.7974

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) :-0.2114302E-03  (-0.1718216E-05)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5792925 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.369927      1.646750     -4.172606 electrons x Angstroem
 Tr[quadrupol]     -2839.197138

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.668056 eV
 added-field ion interaction         35.216561 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30227E-01    rms(broyden)= 0.30227E-01
  rms(prec ) = 0.35363E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3031
  4.5969  3.0799  3.0799  1.1801  1.1801  1.4891  1.4891  0.9170  0.9170  0.2390
  0.6790  0.6790  0.7878  0.7878  0.7462  0.7462  0.4058  0.4563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.25173586
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78028.05344693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.01435072
  PAW double counting   =     14337.37220231   -14370.19102791
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.02842367
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56721334 eV

  energy without entropy =     -311.56721334  energy(sigma->0) =     -311.56721334


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




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


    POTLOK:  cpu time      0.5513: real time      0.5550
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time     23.2126: real time     23.4258
 BZINTS: Fermi energy:   -5.567368;  160.000000 electrons
         Band energy:-0.208582E+04;  BLOECHL correction:   -0.001974
       DOS:  cpu time      0.0186: real time      0.0187
    CHARGE:  cpu time      1.3405: real time      1.3509
    MIXING:  cpu time      0.0243: real time      0.0244
    --------------------------------------------
      LOOP:  cpu time     25.1491: real time     25.3767

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) :-0.4867562E-03  (-0.2355399E-05)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5762388 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.371539      1.647870     -4.175445 electrons x Angstroem
 Tr[quadrupol]     -2839.217633

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.668965 eV
 added-field ion interaction         35.240515 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20967E-01    rms(broyden)= 0.20967E-01
  rms(prec ) = 0.24463E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4749
  7.9480  3.4196  3.4196  1.1801  1.1801  1.3177  1.3177  0.9111  0.9111  0.2390
  0.8081  0.8081  0.8269  0.7619  0.7619  0.6760  0.6760  0.4058  0.4548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.27478093
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78028.28306732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.01511807
  PAW double counting   =     14337.94819399   -14370.76749062
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2085.82263143
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56770010 eV

  energy without entropy =     -311.56770010  energy(sigma->0) =     -311.56770010


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




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


    POTLOK:  cpu time      0.5483: real time      0.5518
    SETDIJ:  cpu time      0.0029: real time      0.0030
     EDDAV:  cpu time     22.2634: real time     22.4739
 BZINTS: Fermi energy:   -5.565766;  160.000000 electrons
         Band energy:-0.208569E+04;  BLOECHL correction:   -0.002489
       DOS:  cpu time      0.0190: real time      0.0191
    CHARGE:  cpu time      1.3800: real time      1.3903
    MIXING:  cpu time      0.0309: real time      0.0310
    --------------------------------------------
      LOOP:  cpu time     24.2445: real time     24.4691

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.4890589E-03  (-0.1048246E-05)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5719491 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.372936      1.648841     -4.177904 electrons x Angstroem
 Tr[quadrupol]     -2839.233972

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.669753 eV
 added-field ion interaction         35.261276 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80641E-02    rms(broyden)= 0.80640E-02
  rms(prec ) = 0.93190E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4160
  7.0754  3.5566  3.5566  1.1801  1.1801  1.2814  1.2814  1.0162  1.0162  0.8602
  0.8602  0.2390  0.6356  0.6356  0.8980  0.7216  0.7216  0.7393  0.4058  0.4579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.29475349
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78028.43559197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.01611472
  PAW double counting   =     14338.47812985   -14371.29848871
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2085.69050281
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56818916 eV

  energy without entropy =     -311.56818916  energy(sigma->0) =     -311.56818916


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




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


    POTLOK:  cpu time      0.5491: real time      0.5529
    SETDIJ:  cpu time      0.0051: real time      0.0052
     EDDAV:  cpu time     23.4560: real time     23.6812
 BZINTS: Fermi energy:   -5.568416;  160.000000 electrons
         Band energy:-0.208591E+04;  BLOECHL correction:   -0.001878
       DOS:  cpu time      0.0180: real time      0.0181
    CHARGE:  cpu time      1.3453: real time      1.3558
    MIXING:  cpu time      0.0333: real time      0.0335
    --------------------------------------------
      LOOP:  cpu time     25.4067: real time     25.6466

 eigenvalue-minimisations  :  3380
 total energy-change (2. order) : 0.4148810E-03  (-0.1351185E-05)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5767285 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.372368      1.648446     -4.176904 electrons x Angstroem
 Tr[quadrupol]     -2839.223622

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.669433 eV
 added-field ion interaction         35.252833 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22430E-01    rms(broyden)= 0.22430E-01
  rms(prec ) = 0.26192E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4662
  5.9018  5.9018  2.3833  2.3833  1.1801  1.1801  1.3628  1.3628  0.9009  0.9009
  1.0015  1.0015  0.2390  0.6557  0.6557  0.7237  0.7237  0.7261  0.7429  0.4058
  0.4579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.28663136
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78028.20220965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.01449613
  PAW double counting   =     14338.40737919   -14371.22822745
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2085.91324015
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56777427 eV

  energy without entropy =     -311.56777427  energy(sigma->0) =     -311.56777427


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




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


    POTLOK:  cpu time      0.5482: real time      0.5522
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     18.8710: real time     19.0496
 BZINTS: Fermi energy:   -5.567672;  160.000000 electrons
         Band energy:-0.208588E+04;  BLOECHL correction:   -0.002169
       DOS:  cpu time      0.0172: real time      0.0173
    CHARGE:  cpu time      1.3506: real time      1.3609
    MIXING:  cpu time      0.0296: real time      0.0301
    --------------------------------------------
      LOOP:  cpu time     20.8221: real time     21.0156

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.2220352E-03  (-0.2893518E-06)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5748979 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.373039      1.648912     -4.178085 electrons x Angstroem
 Tr[quadrupol]     -2839.230805

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.669811 eV
 added-field ion interaction         35.262803 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16957E-01    rms(broyden)= 0.16957E-01
  rms(prec ) = 0.19811E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5345
  6.7450  6.7450  2.6359  2.6359  1.1802  1.1802  1.6265  1.1632  1.1632  0.8946
  0.8946  0.8903  0.8903  0.2390  0.7175  0.7175  0.6506  0.6506  0.6376  0.6376
  0.4058  0.4573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.29622251
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78028.24689627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.01459426
  PAW double counting   =     14338.40219175   -14371.22304187
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2085.87846298
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56799631 eV

  energy without entropy =     -311.56799631  energy(sigma->0) =     -311.56799631


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




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


    POTLOK:  cpu time      0.5516: real time      0.5555
    SETDIJ:  cpu time      0.0024: real time      0.0025
     EDDAV:  cpu time     22.1436: real time     22.3560
 BZINTS: Fermi energy:   -5.567884;  160.000000 electrons
         Band energy:-0.208599E+04;  BLOECHL correction:   -0.002207
       DOS:  cpu time      0.0194: real time      0.0195
    CHARGE:  cpu time      1.3489: real time      1.3590
    MIXING:  cpu time      0.0328: real time      0.0330
    --------------------------------------------
      LOOP:  cpu time     24.0987: real time     24.3254

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.9153338E-04  (-0.2864189E-05)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5743591 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.373547      1.649265     -4.178980 electrons x Angstroem
 Tr[quadrupol]     -2839.232940

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.670098 eV
 added-field ion interaction         35.270351 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15669E-01    rms(broyden)= 0.15669E-01
  rms(prec ) = 0.18390E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5392
  7.0997  7.0997  2.6972  2.6972  1.1802  1.1802  1.3187  1.3187  1.2569  0.9664
  0.9664  0.8475  0.8475  0.2390  0.7477  0.7477  0.6559  0.6559  0.7138  0.7138
  0.4058  0.5874  0.4580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.30348380
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78028.14292568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.01376752
  PAW double counting   =     14338.13728455   -14370.95798548
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2085.98910884
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56808784 eV

  energy without entropy =     -311.56808784  energy(sigma->0) =     -311.56808784


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




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


    POTLOK:  cpu time      0.5586: real time      0.5625
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time     25.1319: real time     25.3767
 BZINTS: Fermi energy:   -5.567985;  160.000000 electrons
         Band energy:-0.208610E+04;  BLOECHL correction:   -0.002332
       DOS:  cpu time      0.0177: real time      0.0178
    CHARGE:  cpu time      1.3481: real time      1.3586
    MIXING:  cpu time      0.0390: real time      0.0392
    --------------------------------------------
      LOOP:  cpu time     27.0977: real time     27.3572

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.1945049E-03  (-0.3314334E-05)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5730167 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.374447      1.649891     -4.180564 electrons x Angstroem
 Tr[quadrupol]     -2839.238837

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.670606 eV
 added-field ion interaction         35.283722 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12098E-01    rms(broyden)= 0.12098E-01
  rms(prec ) = 0.14265E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6258
  7.8924  7.8924  2.9138  2.9138  1.1801  1.1801  1.4687  1.4687  1.2279  1.2279
  0.8950  0.8950  0.2390  0.9445  0.9445  0.6584  0.6584  0.7290  0.7290  0.7390
  0.6792  0.6792  0.4058  0.4576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.31634697
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78028.04411946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.01300854
  PAW double counting   =     14337.87778408   -14370.69802172
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.10067705
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56828235 eV

  energy without entropy =     -311.56828235  energy(sigma->0) =     -311.56828235


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




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


    POTLOK:  cpu time      0.5599: real time      0.5636
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     21.7022: real time     21.9524
 BZINTS: Fermi energy:   -5.567823;  160.000000 electrons
         Band energy:-0.208615E+04;  BLOECHL correction:   -0.002488
       DOS:  cpu time      0.0191: real time      0.0192
    CHARGE:  cpu time      1.3399: real time      1.3505
    MIXING:  cpu time      0.0401: real time      0.0404
    --------------------------------------------
      LOOP:  cpu time     23.6672: real time     23.9321

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.2270879E-03  (-0.7203810E-06)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5712320 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.375324      1.650500     -4.182108 electrons x Angstroem
 Tr[quadrupol]     -2839.246157

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.671102 eV
 added-field ion interaction         35.296753 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69066E-02    rms(broyden)= 0.69065E-02
  rms(prec ) = 0.81554E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8157
  9.8838  9.8838  3.2492  3.2492  1.1801  1.1801  1.8027  1.8027  1.1183  1.1183
  1.2343  0.8863  0.8863  0.9999  0.9999  0.2390  0.6592  0.6592  0.7185  0.7185
  0.7415  0.6593  0.6593  0.4058  0.4576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.32888255
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78028.00615512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.01261648
  PAW double counting   =     14337.72606973   -14370.54589704
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.15142233
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56850944 eV

  energy without entropy =     -311.56850944  energy(sigma->0) =     -311.56850944


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




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


    POTLOK:  cpu time      0.5618: real time      0.5660
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     18.8665: real time     19.0437
 BZINTS: Fermi energy:   -5.568614;  160.000000 electrons
         Band energy:-0.208625E+04;  BLOECHL correction:   -0.002486
       DOS:  cpu time      0.0190: real time      0.0191
    CHARGE:  cpu time      1.3488: real time      1.3592
    MIXING:  cpu time      0.0404: real time      0.0407
    --------------------------------------------
      LOOP:  cpu time     20.8398: real time     21.0320

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) :-0.8296013E-04  (-0.2615259E-06)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5712601 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.376036      1.650995     -4.183363 electrons x Angstroem
 Tr[quadrupol]     -2839.251301

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.671504 eV
 added-field ion interaction         35.307343 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70135E-02    rms(broyden)= 0.70135E-02
  rms(prec ) = 0.82713E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7984
 10.1688 10.1688  3.0907  3.0907  1.1801  1.1801  1.7554  1.7554  1.7938  1.1252
  1.1252  0.8872  0.8872  0.2390  0.9069  0.9069  0.8669  0.6590  0.6590  0.7103
  0.7103  0.4058  0.4576  0.6706  0.6706  0.6868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.33906972
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.91883539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.01174228
  PAW double counting   =     14337.51340591   -14370.33267823
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.24869296
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56859240 eV

  energy without entropy =     -311.56859240  energy(sigma->0) =     -311.56859240


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




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


    POTLOK:  cpu time      0.5581: real time      0.5618
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     20.7275: real time     20.9252
 BZINTS: Fermi energy:   -5.568268;  160.000000 electrons
         Band energy:-0.208623E+04;  BLOECHL correction:   -0.002687
       DOS:  cpu time      0.0187: real time      0.0189
    CHARGE:  cpu time      1.3482: real time      1.3592
    MIXING:  cpu time      0.0409: real time      0.0414
    --------------------------------------------
      LOOP:  cpu time     22.6969: real time     22.9099

 eigenvalue-minimisations  :  2776
 total energy-change (2. order) :-0.3382835E-03  (-0.7423312E-06)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5689870 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.377165      1.651779     -4.185349 electrons x Angstroem
 Tr[quadrupol]     -2839.263433

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.672142 eV
 added-field ion interaction         35.324108 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15183E-02    rms(broyden)= 0.15182E-02
  rms(prec ) = 0.15599E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8971
 11.2944 11.2944  3.5315  3.5315  1.1801  1.1801  1.8934  1.8934  1.3615  1.3615
  1.1384  1.1384  0.8864  0.8864  1.0091  1.0091  0.2390  0.6597  0.6597  0.7122
  0.7122  0.7247  0.7247  0.6680  0.6680  0.4058  0.4576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.35519667
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.95647284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.01167158
  PAW double counting   =     14337.59766086   -14370.41659319
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.22779005
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56893068 eV

  energy without entropy =     -311.56893068  energy(sigma->0) =     -311.56893068


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




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


    POTLOK:  cpu time      0.5590: real time      0.5625
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time     22.4100: real time     22.6992
 BZINTS: Fermi energy:   -5.570043;  160.000000 electrons
         Band energy:-0.208632E+04;  BLOECHL correction:   -0.002442
       DOS:  cpu time      0.0173: real time      0.0174
    CHARGE:  cpu time      1.3497: real time      1.3601
    MIXING:  cpu time      0.0405: real time      0.0408
    --------------------------------------------
      LOOP:  cpu time     24.3790: real time     24.6825

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.2587396E-03  (-0.1529293E-05)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5721280 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.377015      1.651675     -4.185086 electrons x Angstroem
 Tr[quadrupol]     -2839.260940

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.672058 eV
 added-field ion interaction         35.321891 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88923E-02    rms(broyden)= 0.88922E-02
  rms(prec ) = 0.10442E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8917
 12.8571  9.9611  3.4188  3.4188  2.9308  1.1801  1.1801  1.8235  1.8235  1.1961
  1.1961  0.8855  0.8855  1.0583  1.0583  0.2390  0.6589  0.6589  0.7204  0.7204
  0.8050  0.8050  0.7891  0.6638  0.6638  0.4058  0.4576  0.5060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.35306398
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.86115418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.01107164
  PAW double counting   =     14337.71939804   -14370.53864890
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.31979880
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56867194 eV

  energy without entropy =     -311.56867194  energy(sigma->0) =     -311.56867194


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




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


    POTLOK:  cpu time      0.5595: real time      0.5633
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     20.3745: real time     20.5679
 BZINTS: Fermi energy:   -5.569448;  160.000000 electrons
         Band energy:-0.208627E+04;  BLOECHL correction:   -0.002594
       DOS:  cpu time      0.0188: real time      0.0189
    CHARGE:  cpu time      1.3785: real time      1.3927
    MIXING:  cpu time      0.0425: real time      0.0430
    --------------------------------------------
      LOOP:  cpu time     22.3767: real time     22.5886

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) :-0.2114451E-03  (-0.2943284E-06)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5703435 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.377613      1.652090     -4.186138 electrons x Angstroem
 Tr[quadrupol]     -2839.268325

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.672396 eV
 added-field ion interaction         35.330764 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34251E-02    rms(broyden)= 0.34250E-02
  rms(prec ) = 0.40355E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8853
 13.3837  9.9632  3.4806  3.4806  3.2571  1.1801  1.1801  1.8835  1.8835  1.2357
  1.2357  1.0450  1.0450  0.8851  0.8851  0.2390  0.7775  0.7775  0.7192  0.7192
  0.6618  0.6618  0.4058  0.7411  0.4576  0.6548  0.6548  0.5891  0.5891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.36159958
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.91757208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.01152739
  PAW double counting   =     14337.89137461   -14370.71097336
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.27223581
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56888339 eV

  energy without entropy =     -311.56888339  energy(sigma->0) =     -311.56888339


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




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


    POTLOK:  cpu time      0.5613: real time      0.5674
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time     18.1506: real time     18.3253
 BZINTS: Fermi energy:   -5.570252;  160.000000 electrons
         Band energy:-0.208632E+04;  BLOECHL correction:   -0.002506
       DOS:  cpu time      0.0191: real time      0.0192
    CHARGE:  cpu time      1.3658: real time      1.3759
    MIXING:  cpu time      0.0432: real time      0.0435
    --------------------------------------------
      LOOP:  cpu time     20.1418: real time     20.3331

 eigenvalue-minimisations  :  2248
 total energy-change (2. order) : 0.5105090E-04  (-0.2058626E-06)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5714669 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.377828      1.652240     -4.186518 electrons x Angstroem
 Tr[quadrupol]     -2839.270256

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.672518 eV
 added-field ion interaction         35.333972 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67558E-02    rms(broyden)= 0.67558E-02
  rms(prec ) = 0.79249E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0338
 15.1453 11.6964  3.8627  3.8627  3.4809  1.1801  1.1801  2.0363  2.0363  1.2816
  1.2816  1.0789  1.0789  0.8862  0.8862  0.9915  0.9915  0.2390  0.6584  0.6584
  0.7183  0.7183  0.8131  0.8131  0.6936  0.6766  0.6766  0.4058  0.4576  0.5277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.36468553
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.86750795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.01122976
  PAW double counting   =     14337.97939309   -14370.79930882
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.32472023
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56883233 eV

  energy without entropy =     -311.56883233  energy(sigma->0) =     -311.56883233


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




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


    POTLOK:  cpu time      0.5631: real time      0.5667
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time     17.9881: real time     18.1507
 BZINTS: Fermi energy:   -5.570438;  160.000000 electrons
         Band energy:-0.208634E+04;  BLOECHL correction:   -0.002550
       DOS:  cpu time      0.0191: real time      0.0192
    CHARGE:  cpu time      1.3489: real time      1.3594
    MIXING:  cpu time      0.0438: real time      0.0441
    --------------------------------------------
      LOOP:  cpu time     19.9647: real time     20.1419

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) :-0.1390198E-03  (-0.1414830E-06)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5709738 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.378541      1.652736     -4.187773 electrons x Angstroem
 Tr[quadrupol]     -2839.278376

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.672921 eV
 added-field ion interaction         35.344566 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51978E-02    rms(broyden)= 0.51978E-02
  rms(prec ) = 0.60931E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0642
 14.3206 14.3206  4.0779  4.0779  2.7065  2.2473  2.2473  1.1801  1.1801  1.3750
  1.3750  0.8859  0.8859  1.0858  1.0858  1.0749  1.0749  0.2390  0.8280  0.8280
  0.7199  0.7199  0.6584  0.6584  0.4058  0.4576  0.7319  0.6709  0.6709  0.6003
  0.6003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.37487579
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.86251688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.01131201
  PAW double counting   =     14338.10452145   -14370.92469591
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.33986408
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56897135 eV

  energy without entropy =     -311.56897135  energy(sigma->0) =     -311.56897135


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




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


    POTLOK:  cpu time      0.5654: real time      0.5697
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     16.7889: real time     16.9405
 BZINTS: Fermi energy:   -5.571312;  160.000000 electrons
         Band energy:-0.208642E+04;  BLOECHL correction:   -0.002560
       DOS:  cpu time      0.0191: real time      0.0192
    CHARGE:  cpu time      1.3380: real time      1.3483
    MIXING:  cpu time      0.0442: real time      0.0445
    --------------------------------------------
      LOOP:  cpu time     18.7583: real time     18.9249

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) :-0.1951196E-03  (-0.1344874E-06)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5708707 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.379929      1.653700     -4.190216 electrons x Angstroem
 Tr[quadrupol]     -2839.293381

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.673706 eV
 added-field ion interaction         35.365181 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48986E-02    rms(broyden)= 0.48986E-02
  rms(prec ) = 0.57380E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1730
 15.7949 15.7949  4.3617  4.3617  2.7771  2.7771  1.1801  1.1801  1.8689  1.8689
  1.3643  1.3643  0.8858  0.8858  1.0732  1.0732  0.2390  1.0279  1.0279  0.6583
  0.6583  0.7172  0.7172  0.8441  0.7820  0.7820  0.4058  0.7152  0.6727  0.6727
  0.4576  0.5467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.39470577
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.79847419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.01076023
  PAW double counting   =     14338.09473747   -14370.91497601
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.42331603
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56916647 eV

  energy without entropy =     -311.56916647  energy(sigma->0) =     -311.56916647


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




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


    POTLOK:  cpu time      0.5651: real time      0.5691
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time     17.4768: real time     17.6317
 BZINTS: Fermi energy:   -5.571691;  160.000000 electrons
         Band energy:-0.208646E+04;  BLOECHL correction:   -0.002612
       DOS:  cpu time      0.0189: real time      0.0190
    CHARGE:  cpu time      1.3464: real time      1.3568
    MIXING:  cpu time      0.0447: real time      0.0450
    --------------------------------------------
      LOOP:  cpu time     19.4543: real time     19.6239

 eigenvalue-minimisations  :  2100
 total energy-change (2. order) :-0.2197412E-03  (-0.8503570E-07)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5702674 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.381179      1.654568     -4.192416 electrons x Angstroem
 Tr[quadrupol]     -2839.307696

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.674414 eV
 added-field ion interaction         35.383755 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30741E-02    rms(broyden)= 0.30741E-02
  rms(prec ) = 0.35933E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3529
 18.1361 18.1361  4.9491  4.9491  3.1595  3.1595  1.1801  1.1801  2.0417  2.0417
  1.3787  1.3787  0.8859  0.8859  1.0844  1.0844  1.1308  1.1308  0.2390  0.6585
  0.6585  0.7185  0.7185  0.8179  0.8179  0.8391  0.8391  0.4058  0.6885  0.6712
  0.6712  0.4576  0.5519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.41257156
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.77522488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.01056454
  PAW double counting   =     14338.09637828   -14370.91649348
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.46457852
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56938622 eV

  energy without entropy =     -311.56938622  energy(sigma->0) =     -311.56938622


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




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


    POTLOK:  cpu time      0.5612: real time      0.5648
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time     16.0066: real time     16.1562
 BZINTS: Fermi energy:   -5.571795;  160.000000 electrons
         Band energy:-0.208650E+04;  BLOECHL correction:   -0.002686
       DOS:  cpu time      0.0175: real time      0.0176
    CHARGE:  cpu time      1.3553: real time      1.3658
    MIXING:  cpu time      0.0460: real time      0.0465
    --------------------------------------------
      LOOP:  cpu time     17.9884: real time     18.1527

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.2780356E-03  (-0.1017615E-06)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5693359 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.382559      1.655527     -4.194847 electrons x Angstroem
 Tr[quadrupol]     -2839.323709

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.675196 eV
 added-field ion interaction         35.404266 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33466E-03    rms(broyden)= 0.33454E-03
  rms(prec ) = 0.40384E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4174
 19.7084 19.7084  5.1800  5.1800  3.2200  3.2200  1.1801  1.1801  2.0479  2.0479
  1.3812  1.3812  1.2188  1.2188  1.0801  1.0801  0.8859  0.8859  0.2390  0.8721
  0.8721  0.6585  0.6585  0.7171  0.7171  0.4058  0.7920  0.7920  0.4576  0.6758
  0.6758  0.6542  0.6542  0.5463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.43230093
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.75785952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.01054018
  PAW double counting   =     14338.01093150   -14370.83077871
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.50219492
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56966425 eV

  energy without entropy =     -311.56966425  energy(sigma->0) =     -311.56966425


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




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


    POTLOK:  cpu time      0.5641: real time      0.5682
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time     17.4183: real time     17.5808
 BZINTS: Fermi energy:   -5.571902;  160.000000 electrons
         Band energy:-0.208653E+04;  BLOECHL correction:   -0.002734
       DOS:  cpu time      0.0186: real time      0.0187
    CHARGE:  cpu time      1.3519: real time      1.3622
    MIXING:  cpu time      0.0461: real time      0.0464
    --------------------------------------------
      LOOP:  cpu time     19.4007: real time     19.5781

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) :-0.2075468E-03  (-0.1897331E-06)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5687393 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.383606      1.656255     -4.196690 electrons x Angstroem
 Tr[quadrupol]     -2839.335864

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.675790 eV
 added-field ion interaction         35.419824 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14382E-02    rms(broyden)= 0.14382E-02
  rms(prec ) = 0.16608E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3935
 20.1362 20.1362  5.2372  5.2372  3.2260  3.2260  1.1801  1.1801  2.0324  2.0324
  1.3355  1.3355  1.3286  1.3286  1.0787  1.0787  0.8860  0.8860  0.2390  0.8918
  0.8918  0.6586  0.6586  0.7155  0.7155  0.7683  0.7683  0.4058  0.6802  0.6802
  0.4576  0.6247  0.6247  0.5554  0.5554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.44726499
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.74140789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.01055279
  PAW double counting   =     14338.00876520   -14370.82850550
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.53393768
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56987180 eV

  energy without entropy =     -311.56987180  energy(sigma->0) =     -311.56987180


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




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


    POTLOK:  cpu time      0.5667: real time      0.5706
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time     16.6811: real time     16.8323
 BZINTS: Fermi energy:   -5.572272;  160.000000 electrons
         Band energy:-0.208657E+04;  BLOECHL correction:   -0.002741
       DOS:  cpu time      0.0180: real time      0.0181
    CHARGE:  cpu time      1.3437: real time      1.3542
    MIXING:  cpu time      0.0419: real time      0.0422
    --------------------------------------------
      LOOP:  cpu time     18.6532: real time     18.8192

 eigenvalue-minimisations  :  2036
 total energy-change (2. order) :-0.1272545E-03  (-0.1039390E-06)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5687112 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.384443      1.656836     -4.198164 electrons x Angstroem
 Tr[quadrupol]     -2839.345525

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.676265 eV
 added-field ion interaction         35.432262 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15542E-02    rms(broyden)= 0.15542E-02
  rms(prec ) = 0.18168E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4378
 21.0413 21.0413  5.3853  5.3853  3.0547  3.0547  1.1801  1.1801  2.0286  1.6522
  1.6522  1.5031  1.5031  1.4410  1.1580  1.1580  1.0696  1.0696  0.8859  0.8859
  0.2390  0.8366  0.8366  0.6585  0.6585  0.7180  0.7180  0.4058  0.7909  0.7909
  0.6747  0.6747  0.7097  0.7097  0.4576  0.5501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.45922833
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.72042670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.01033094
  PAW double counting   =     14338.00530534   -14370.82494696
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.56688629
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.56999905 eV

  energy without entropy =     -311.56999905  energy(sigma->0) =     -311.56999905


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




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


    POTLOK:  cpu time      0.5635: real time      0.5674
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time     17.1350: real time     17.2935
 BZINTS: Fermi energy:   -5.572661;  160.000000 electrons
         Band energy:-0.208661E+04;  BLOECHL correction:   -0.002759
       DOS:  cpu time      0.0180: real time      0.0181
    CHARGE:  cpu time      1.3608: real time      1.3714
    MIXING:  cpu time      0.0416: real time      0.0419
    --------------------------------------------
      LOOP:  cpu time     19.1214: real time     19.2948

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) :-0.1836696E-03  (-0.2006683E-06)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5685853 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.385569      1.657619     -4.200146 electrons x Angstroem
 Tr[quadrupol]     -2839.358420

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.676903 eV
 added-field ion interaction         35.448991 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20412E-02    rms(broyden)= 0.20412E-02
  rms(prec ) = 0.24018E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5237
 22.3814 22.3814  5.7667  5.7667  3.1348  3.1348  2.3051  2.3051  1.1801  1.1801
  1.8605  1.8605  1.3269  1.3269  0.8859  0.8859  1.0741  1.0741  1.1978  1.1978
  0.2390  0.8746  0.8746  0.6585  0.6585  0.7176  0.7176  0.4058  0.4576  0.7720
  0.7720  0.7256  0.7256  0.6667  0.6667  0.6648  0.5516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.47531861
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.69768508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.01027123
  PAW double counting   =     14338.11731702   -14370.93715447
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.60564632
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.57018272 eV

  energy without entropy =     -311.57018272  energy(sigma->0) =     -311.57018272


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




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


    POTLOK:  cpu time      0.5658: real time      0.5693
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time     16.2842: real time     16.4326
 BZINTS: Fermi energy:   -5.573145;  160.000000 electrons
         Band energy:-0.208666E+04;  BLOECHL correction:   -0.002741
       DOS:  cpu time      0.0184: real time      0.0185
    CHARGE:  cpu time      1.3435: real time      1.3536
    MIXING:  cpu time      0.0486: real time      0.0489
    --------------------------------------------
      LOOP:  cpu time     18.2627: real time     18.4252

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.8364022E-04  (-0.5579806E-07)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5688042 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.386312      1.658135     -4.201454 electrons x Angstroem
 Tr[quadrupol]     -2839.366180

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.677325 eV
 added-field ion interaction         35.460031 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14169E-02    rms(broyden)= 0.14169E-02
  rms(prec ) = 0.16654E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5435
 23.1151 23.1151  6.0677  6.0677  3.2428  3.2428  2.4778  2.4778  1.1801  1.1801
  1.8942  1.8942  1.3438  1.3438  1.0763  1.0763  0.8859  0.8859  1.1495  1.1495
  0.2390  0.8668  0.8668  0.4058  0.8048  0.8048  0.6585  0.6585  0.7166  0.7166
  0.6794  0.6794  0.4576  0.6738  0.6738  0.6681  0.6681  0.5492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.48593670
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.65612262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.01002590
  PAW double counting   =     14338.12450587   -14370.94441064
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.65759785
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.57026636 eV

  energy without entropy =     -311.57026636  energy(sigma->0) =     -311.57026636


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




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


    POTLOK:  cpu time      0.5654: real time      0.5695
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time     15.8030: real time     15.9442
 BZINTS: Fermi energy:   -5.573740;  160.000000 electrons
         Band energy:-0.208672E+04;  BLOECHL correction:   -0.002709
       DOS:  cpu time      0.0191: real time      0.0192
    CHARGE:  cpu time      1.3409: real time      1.3509
    MIXING:  cpu time      0.0481: real time      0.0485
    --------------------------------------------
      LOOP:  cpu time     17.7790: real time     17.9347

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.7980829E-04  (-0.7339501E-07)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5691925 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.387124      1.658699     -4.202884 electrons x Angstroem
 Tr[quadrupol]     -2839.374490

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.677786 eV
 added-field ion interaction         35.472101 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43679E-03    rms(broyden)= 0.43677E-03
  rms(prec ) = 0.48018E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6016
 24.1266 24.1266  6.4081  6.4081  3.3451  3.3451  2.7671  2.7671  1.1801  1.1801
  1.8897  1.8897  1.3516  1.3516  1.2718  0.8859  0.8859  1.0813  1.0813  0.2390
  0.9551  0.9551  0.4058  0.6585  0.6585  0.7181  0.7181  0.8304  0.8304  0.9017
  0.9017  0.4576  0.8133  0.7614  0.7614  0.6698  0.6698  0.6623  0.5509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.49754566
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.60571700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.00962986
  PAW double counting   =     14338.06698557   -14370.88671221
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.71947435
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.57034617 eV

  energy without entropy =     -311.57034617  energy(sigma->0) =     -311.57034617


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




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


    POTLOK:  cpu time      0.5630: real time      0.5668
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     17.2427: real time     17.4018
 BZINTS: Fermi energy:   -5.573884;  160.000000 electrons
         Band energy:-0.208676E+04;  BLOECHL correction:   -0.002742
       DOS:  cpu time      0.0190: real time      0.0191
    CHARGE:  cpu time      1.3517: real time      1.3621
    MIXING:  cpu time      0.0507: real time      0.0513
    --------------------------------------------
      LOOP:  cpu time     19.2303: real time     19.4044

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) :-0.1569454E-03  (-0.2167597E-07)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5688017 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.387928      1.659258     -4.204300 electrons x Angstroem
 Tr[quadrupol]     -2839.382427

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.678243 eV
 added-field ion interaction         35.484052 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14071E-02    rms(broyden)= 0.14071E-02
  rms(prec ) = 0.16581E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8561
 28.1787 28.1787  7.6847  7.6847  3.6306  3.6306  2.6652  2.4687  2.4687  1.1801
  1.1801  1.5729  1.5729  1.3360  1.3360  1.2466  1.2466  1.0736  1.0736  0.8859
  0.8859  0.2390  1.0233  0.4058  0.8697  0.8697  0.6585  0.6585  0.8402  0.8402
  0.7174  0.7174  0.7487  0.7487  0.4576  0.6713  0.6713  0.6872  0.6872  0.5506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.50903959
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.57890682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.00954600
  PAW double counting   =     14338.03290046   -14370.85257457
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.75790406
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.57050312 eV

  energy without entropy =     -311.57050312  energy(sigma->0) =     -311.57050312


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




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


    POTLOK:  cpu time      0.5613: real time      0.5653
    SETDIJ:  cpu time      0.0020: real time      0.0021
     EDDAV:  cpu time     16.3631: real time     16.5110
 BZINTS: Fermi energy:   -5.574118;  160.000000 electrons
         Band energy:-0.208679E+04;  BLOECHL correction:   -0.002745
       DOS:  cpu time      0.0186: real time      0.0187
    CHARGE:  cpu time      1.3495: real time      1.3594
    MIXING:  cpu time      0.0520: real time      0.0524
    --------------------------------------------
      LOOP:  cpu time     18.3464: real time     18.5089

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.7665562E-04  (-0.1090964E-07)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5687645 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.388431      1.659607     -4.205185 electrons x Angstroem
 Tr[quadrupol]     -2839.386891

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.678528 eV
 added-field ion interaction         35.491522 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14953E-02    rms(broyden)= 0.14953E-02
  rms(prec ) = 0.17623E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8783
 29.3132 29.3132  8.0052  8.0052  3.7389  3.7389  2.5754  2.5754  1.1801  1.1801
  2.0719  1.5150  1.5150  1.3725  1.3725  1.4167  1.4167  1.0748  1.0748  0.8859
  0.8859  1.1855  0.2390  0.8794  0.8794  0.8326  0.8326  0.6585  0.6585  0.7175
  0.7175  0.7443  0.7443  0.4058  0.4576  0.6720  0.6720  0.6701  0.6701  0.5509
  0.5953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.51622425
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.55212955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.00946561
  PAW double counting   =     14338.03140944   -14370.85107549
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.79187032
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.57057977 eV

  energy without entropy =     -311.57057977  energy(sigma->0) =     -311.57057977


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




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


    POTLOK:  cpu time      0.5615: real time      0.5654
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time     17.6127: real time     17.7708
 BZINTS: Fermi energy:   -5.574504;  160.000000 electrons
         Band energy:-0.208683E+04;  BLOECHL correction:   -0.002725
       DOS:  cpu time      0.0185: real time      0.0186
    CHARGE:  cpu time      1.3520: real time      1.3627
    MIXING:  cpu time      0.0547: real time      0.0551
    --------------------------------------------
      LOOP:  cpu time     19.6012: real time     19.7745

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) :-0.3613970E-04  (-0.1548425E-07)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5689943 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.388849      1.659898     -4.205920 electrons x Angstroem
 Tr[quadrupol]     -2839.390039

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.678766 eV
 added-field ion interaction         35.497729 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84855E-03    rms(broyden)= 0.84855E-03
  rms(prec ) = 0.99668E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0152
 31.7592 31.7592  8.6366  8.6366  3.9379  3.9379  2.9547  2.9547  1.1801  1.1801
  2.0335  2.0335  1.5338  1.5338  1.3958  1.3958  1.0762  1.0762  0.8859  0.8859
  0.2390  1.0842  1.0842  0.9081  0.9081  0.7839  0.7839  0.4058  0.6585  0.6585
  0.7179  0.7179  0.4576  0.8254  0.8254  0.7592  0.7592  0.6716  0.6716  0.6906
  0.6906  0.5506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.52219364
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.52082874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.00930161
  PAW double counting   =     14338.04937379   -14370.86906928
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.82898321
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.57061591 eV

  energy without entropy =     -311.57061591  energy(sigma->0) =     -311.57061591


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




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


    POTLOK:  cpu time      0.5596: real time      0.5630
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time     17.9424: real time     18.6089
 BZINTS: Fermi energy:   -5.574699;  160.000000 electrons
         Band energy:-0.208686E+04;  BLOECHL correction:   -0.002724
       DOS:  cpu time      0.0183: real time      0.0184
    CHARGE:  cpu time      1.3545: real time      1.3698
    MIXING:  cpu time      0.0448: real time      0.0452
    --------------------------------------------
      LOOP:  cpu time     19.9212: real time     20.6071

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.4119326E-04  (-0.8195583E-08)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5690141 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.389147      1.660105     -4.206446 electrons x Angstroem
 Tr[quadrupol]     -2839.391816

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.678936 eV
 added-field ion interaction         35.502165 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79084E-03    rms(broyden)= 0.79084E-03
  rms(prec ) = 0.92694E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1247
 34.4518 34.4518  9.0819  9.0819  3.8883  3.8883  3.0933  3.0933  1.1801  1.1801
  2.1134  2.1134  1.6579  1.6579  1.3798  1.3798  0.8859  0.8859  1.0782  1.0782
  0.2390  1.1349  1.1349  0.8968  0.8968  0.4058  0.8678  0.8678  0.6585  0.6585
  0.7176  0.7176  0.7588  0.7588  0.8125  0.8125  0.4576  0.6725  0.6725  0.6818
  0.6840  0.6840  0.5506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.52646080
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.49792286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.00918409
  PAW double counting   =     14338.04477085   -14370.86450555
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.85604071
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.57065710 eV

  energy without entropy =     -311.57065710  energy(sigma->0) =     -311.57065710


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




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


    POTLOK:  cpu time      0.5581: real time      0.5621
    SETDIJ:  cpu time      0.0078: real time      0.0079
     EDDAV:  cpu time     17.4969: real time     17.6825
 BZINTS: Fermi energy:   -5.574792;  160.000000 electrons
         Band energy:-0.208688E+04;  BLOECHL correction:   -0.002732
       DOS:  cpu time      0.0182: real time      0.0184
    CHARGE:  cpu time      1.3526: real time      1.3648
    MIXING:  cpu time      0.0464: real time      0.0468
    --------------------------------------------
      LOOP:  cpu time     19.4801: real time     19.6825

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) :-0.4883383E-04  (-0.2419080E-08)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5689215 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.389415      1.660292     -4.206918 electrons x Angstroem
 Tr[quadrupol]     -2839.393387

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.679088 eV
 added-field ion interaction         35.506153 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10479E-02    rms(broyden)= 0.10479E-02
  rms(prec ) = 0.12343E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2098
 36.4277 36.4277  9.5702  9.5702  3.8730  3.8730  3.1116  3.1116  1.1801  1.1801
  2.1179  2.1179  1.8404  1.8404  1.3901  1.3901  1.3134  1.3134  0.8859  0.8859
  1.0746  1.0746  0.2390  1.0482  1.0482  0.4058  0.6585  0.6585  0.7179  0.7179
  0.7940  0.7940  0.8267  0.8267  0.8332  0.8332  0.4576  0.7625  0.7625  0.6708
  0.6708  0.6922  0.6922  0.5506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.53029601
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.48013803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.00913692
  PAW double counting   =     14338.04794451   -14370.86771822
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.87762341
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.57070594 eV

  energy without entropy =     -311.57070594  energy(sigma->0) =     -311.57070594


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




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


    POTLOK:  cpu time      0.5634: real time      0.5677
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     17.7199: real time     17.9155
 BZINTS: Fermi energy:   -5.574891;  160.000000 electrons
         Band energy:-0.208690E+04;  BLOECHL correction:   -0.002734
       DOS:  cpu time      0.0174: real time      0.0176
    CHARGE:  cpu time      1.3508: real time      1.3642
    MIXING:  cpu time      0.0555: real time      0.0561
    --------------------------------------------
      LOOP:  cpu time     19.7104: real time     19.9244

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) :-0.2762067E-04  (-0.7456610E-08)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5688900 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.389594      1.660416     -4.207232 electrons x Angstroem
 Tr[quadrupol]     -2839.393841

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.679189 eV
 added-field ion interaction         35.508803 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11046E-02    rms(broyden)= 0.11046E-02
  rms(prec ) = 0.13010E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2787
 34.0956 34.0956  8.9199  8.9199  3.9935  3.9935  2.8656  2.6730  2.1257  2.1257
  1.9928  1.9928  1.4134  1.4134  0.0700  0.9084  0.9084  1.1629  1.1629  0.6322
  0.6322  1.2093  1.1263  1.1263  0.9175  0.9175  0.6553  0.6553  0.8171  0.8171
  0.8127  0.8127  0.7045  0.7045  0.5428  0.6161  0.6161  0.6064  0.6790  0.7136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.53284481
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.46050128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.00909153
  PAW double counting   =     14338.03421758   -14370.85398108
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.89980140
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.57073356 eV

  energy without entropy =     -311.57073356  energy(sigma->0) =     -311.57073356


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




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


    POTLOK:  cpu time      0.5567: real time      0.5621
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time     17.4812: real time     17.6741
 BZINTS: Fermi energy:   -5.575099;  160.000000 electrons
         Band energy:-0.208694E+04;  BLOECHL correction:   -0.002692
       DOS:  cpu time      0.0179: real time      0.0180
    CHARGE:  cpu time      1.3404: real time      1.3543
    MIXING:  cpu time      0.0517: real time      0.0521
    --------------------------------------------
      LOOP:  cpu time     19.4500: real time     19.6627

 eigenvalue-minimisations  :  2176
 total energy-change (2. order) : 0.7497716E-04  (-0.1945626E-06)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5692972 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.389421      1.660295     -4.206928 electrons x Angstroem
 Tr[quadrupol]     -2839.389841

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.679091 eV
 added-field ion interaction         35.506232 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29008E-03    rms(broyden)= 0.29006E-03
  rms(prec ) = 0.34204E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2455
 34.2963 34.2963  9.0272  9.0272  4.1831  4.1831  2.8929  2.6758  2.1140  2.1140
  2.1938  1.6838  1.6838  1.4243  1.4243  1.2798  1.2798  0.0619  0.6390  0.6390
  0.8965  0.8965  1.0452  1.0452  0.6640  0.6640  0.8642  0.8642  0.8065  0.8065
  0.5314  0.5314  0.8245  0.8245  0.7028  0.7028  0.6304  0.6304  0.6278  0.7120
  0.6766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.53037222
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.42193691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.00896649
  PAW double counting   =     14337.98589833   -14370.80567062
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.93568439
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.57065858 eV

  energy without entropy =     -311.57065858  energy(sigma->0) =     -311.57065858


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




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


    POTLOK:  cpu time      0.5597: real time      0.5637
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time     17.8834: real time     18.0647
 BZINTS: Fermi energy:   -5.575153;  160.000000 electrons
         Band energy:-0.208695E+04;  BLOECHL correction:   -0.002705
       DOS:  cpu time      0.0175: real time      0.0176
    CHARGE:  cpu time      1.3384: real time      1.3517
    MIXING:  cpu time      0.0537: real time      0.0541
    --------------------------------------------
      LOOP:  cpu time     19.8551: real time     20.0543

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) :-0.5029504E-04  (-0.1609597E-07)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5691452 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.389662      1.660463     -4.207353 electrons x Angstroem
 Tr[quadrupol]     -2839.391383

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.679228 eV
 added-field ion interaction         35.509821 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18724E-03    rms(broyden)= 0.18724E-03
  rms(prec ) = 0.21891E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2504
 34.8879 34.8879  9.3384  9.3384  4.2266  4.2266  3.0492  2.6571  2.2814  2.2814
  2.0553  2.0553  1.4658  1.4658  1.3809  1.3809  0.0711  0.6542  0.6542  1.2170
  1.2170  0.8659  0.8659  0.9592  0.9592  0.8287  0.8287  0.8225  0.8225  0.6667
  0.6667  0.4737  0.8312  0.8312  0.6654  0.6654  0.6094  0.6094  0.6738  0.6738
  0.7021  0.7021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.53382314
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.41130455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.00890935
  PAW double counting   =     14337.98316290   -14370.80287620
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.94981981
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.57070888 eV

  energy without entropy =     -311.57070888  energy(sigma->0) =     -311.57070888


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




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


    POTLOK:  cpu time      0.5575: real time      0.5612
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     17.5861: real time     17.7837
 BZINTS: Fermi energy:   -5.575192;  160.000000 electrons
         Band energy:-0.208696E+04;  BLOECHL correction:   -0.002710
       DOS:  cpu time      0.0183: real time      0.0184
    CHARGE:  cpu time      1.3492: real time      1.3613
    MIXING:  cpu time      0.0549: real time      0.0554
    --------------------------------------------
      LOOP:  cpu time     19.5696: real time     19.7836

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) :-0.1852920E-04  (-0.4370653E-08)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5690914 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.389755      1.660528     -4.207516 electrons x Angstroem
 Tr[quadrupol]     -2839.391503

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.679281 eV
 added-field ion interaction         35.511199 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34073E-03    rms(broyden)= 0.34073E-03
  rms(prec ) = 0.39923E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2417
 36.8050 34.1534 10.5358  8.7020  3.9981  3.9981  3.3226  2.6952  2.4084  2.4084
  2.1552  2.1552  1.5127  1.5127  1.4047  1.4047  0.0692  0.6688  0.6688  1.2539
  1.2539  0.8673  0.8673  0.9649  0.9649  0.6702  0.6702  0.7979  0.7979  0.8328
  0.8328  0.6416  0.6416  0.5771  0.5771  0.6053  0.7537  0.7537  0.7515  0.6916
  0.6916  0.6772  0.6772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.53514919
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.40388913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.00889106
  PAW double counting   =     14337.97999185   -14370.79969834
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.95856832
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.57072741 eV

  energy without entropy =     -311.57072741  energy(sigma->0) =     -311.57072741


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




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


    POTLOK:  cpu time      0.5667: real time      0.5735
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time     17.5013: real time     17.6813
 BZINTS: Fermi energy:   -5.575274;  160.000000 electrons
         Band energy:-0.208697E+04;  BLOECHL correction:   -0.002710
       DOS:  cpu time      0.0176: real time      0.0177
    CHARGE:  cpu time      1.3544: real time      1.3680
    MIXING:  cpu time      0.0574: real time      0.0579
    --------------------------------------------
      LOOP:  cpu time     19.4991: real time     19.7001

 eigenvalue-minimisations  :  2148
 total energy-change (2. order) :-0.1224717E-04  (-0.2478735E-08)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5690908 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.389841      1.660587     -4.207668 electrons x Angstroem
 Tr[quadrupol]     -2839.390725

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.679330 eV
 added-field ion interaction         35.512476 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34477E-03    rms(broyden)= 0.34477E-03
  rms(prec ) = 0.40386E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2429
 35.8059 35.8059 10.5838  9.2332  3.9096  3.9096  3.7312  2.6471  2.6471  2.3290
  2.3290  2.4457  1.4968  1.4968  1.3973  1.3973  0.0687  0.6763  0.6763  0.8347
  0.8347  1.2714  0.9417  0.9417  1.0474  1.0474  0.8568  0.8568  0.6708  0.6708
  0.8224  0.8224  0.8772  0.8772  0.9082  0.6796  0.6796  0.5407  0.5905  0.5905
  0.6876  0.6876  0.6827  0.6827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.53637703
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.38960294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.00886678
  PAW double counting   =     14337.97773732   -14370.79742854
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2086.97408558
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.57073965 eV

  energy without entropy =     -311.57073965  energy(sigma->0) =     -311.57073965


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




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


    POTLOK:  cpu time      0.5621: real time      0.5659
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time     16.9464: real time     17.1300
 BZINTS: Fermi energy:   -5.575451;  160.000000 electrons
         Band energy:-0.208700E+04;  BLOECHL correction:   -0.002705
       DOS:  cpu time      0.0188: real time      0.0189
    CHARGE:  cpu time      1.3401: real time      1.3503
    MIXING:  cpu time      0.0579: real time      0.0584
    --------------------------------------------
      LOOP:  cpu time     18.9272: real time     19.1254

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) :-0.1390469E-04  (-0.3837825E-08)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5691406 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.389983      1.660686     -4.207917 electrons x Angstroem
 Tr[quadrupol]     -2839.389226

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.679410 eV
 added-field ion interaction         35.514582 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19255E-03    rms(broyden)= 0.19255E-03
  rms(prec ) = 0.22615E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5144
 55.0612 20.0653 12.6142  7.0649  4.9184  3.4826  2.4672  2.4357  2.2279  2.0048
  1.9380  1.9380  1.7917  1.7917  1.3748  1.3748  0.0668  0.6067  0.6067  1.1038
  1.1038  0.3673  0.6258  0.6258  1.1284  1.0203  1.0203  0.7246  0.7246  0.9237
  0.9237  0.7413  0.7413  0.5186  0.9102  0.6016  0.6883  0.6883  0.7819  0.7819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.53840238
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.36190848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.00879699
  PAW double counting   =     14337.97386598   -14370.79355281
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2087.00375391
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.57075356 eV

  energy without entropy =     -311.57075356  energy(sigma->0) =     -311.57075356


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




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


    POTLOK:  cpu time      0.5606: real time      0.5655
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time     16.9475: real time     17.1289
 BZINTS: Fermi energy:   -5.575620;  160.000000 electrons
         Band energy:-0.208703E+04;  BLOECHL correction:   -0.002700
       DOS:  cpu time      0.0182: real time      0.0183
    CHARGE:  cpu time      1.3707: real time      1.3828
    MIXING:  cpu time      0.0528: real time      0.0533
    --------------------------------------------
      LOOP:  cpu time     18.9521: real time     19.1511

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) :-0.7251845E-05  (-0.3510319E-08)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5692073 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.390089      1.660759     -4.208104 electrons x Angstroem
 Tr[quadrupol]     -2839.387500

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.679471 eV
 added-field ion interaction         35.516155 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16149E-04    rms(broyden)= 0.16136E-04
  rms(prec ) = 0.25630E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5236
 54.6268 20.3104 13.0822  8.3079  5.2195  3.6278  2.4637  2.4637  2.1780  2.1780
  2.2990  2.1076  1.8633  1.8633  1.4205  1.4205  0.0728  0.5745  0.5745  1.1850
  1.1850  1.1905  1.1905  0.9293  0.9293  0.6276  0.6276  0.3671  0.7249  0.7249
  0.5246  0.5597  0.7437  0.7437  0.8080  0.8080  0.8692  0.8692  0.8246  0.6897
  0.6897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.53991534
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.33573728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.00874077
  PAW double counting   =     14337.97755457   -14370.79727102
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2087.03135948
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.57076081 eV

  energy without entropy =     -311.57076081  energy(sigma->0) =     -311.57076081


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




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


    POTLOK:  cpu time      0.5601: real time      0.5662
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     17.9147: real time     18.1065
 BZINTS: Fermi energy:   -5.575707;  160.000000 electrons
         Band energy:-0.208705E+04;  BLOECHL correction:   -0.002704
       DOS:  cpu time      0.0180: real time      0.0181
    CHARGE:  cpu time      1.3481: real time      1.3601
    MIXING:  cpu time      0.0530: real time      0.0537
    --------------------------------------------
      LOOP:  cpu time     19.8967: real time     20.1075

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) :-0.1057847E-04  (-0.3146679E-08)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5691615 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.390130      1.660788     -4.208176 electrons x Angstroem
 Tr[quadrupol]     -2839.385251

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.679494 eV
 added-field ion interaction         35.516769 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13048E-03    rms(broyden)= 0.13048E-03
  rms(prec ) = 0.15502E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5371
 54.6638 20.3783 13.9318  9.6239  5.6416  3.9294  2.5247  2.4263  2.4263  2.2454
  2.2454  1.9852  1.7753  1.7753  1.4293  1.4293  1.3411  1.3411  0.0797  0.5790
  0.5790  1.1088  1.1088  1.0129  1.0129  0.6091  0.6091  0.3662  0.7343  0.7343
  0.8997  0.8997  0.7240  0.7240  0.5247  0.5659  0.7983  0.7983  0.6880  0.6880
  0.8102  0.7917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.54050541
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.31570037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.00871814
  PAW double counting   =     14337.97190238   -14370.79162100
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2087.05197223
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.57077139 eV

  energy without entropy =     -311.57077139  energy(sigma->0) =     -311.57077139


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




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


    POTLOK:  cpu time      0.5655: real time      0.5692
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time     17.9995: real time     18.1844
 BZINTS: Fermi energy:   -5.575783;  160.000000 electrons
         Band energy:-0.208707E+04;  BLOECHL correction:   -0.002704
       DOS:  cpu time      0.0178: real time      0.0179
    CHARGE:  cpu time      1.3518: real time      1.3620
    MIXING:  cpu time      0.0556: real time      0.0561
    --------------------------------------------
      LOOP:  cpu time     19.9923: real time     20.1918

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) : 0.7420487E-05  (-0.3996647E-08)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5691604 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.390077      1.660751     -4.208083 electrons x Angstroem
 Tr[quadrupol]     -2839.381743

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.679464 eV
 added-field ion interaction         35.515980 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13532E-03    rms(broyden)= 0.13532E-03
  rms(prec ) = 0.16028E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5352
 54.6364 20.3877 14.5477 10.4038  5.7671  4.2070  2.3641  2.3641  2.5015  2.3735
  2.2914  1.7893  1.7893  1.8511  1.8511  1.3707  1.3707  0.0875  0.5696  0.5696
  1.3767  1.3767  1.1244  1.1244  0.6087  0.6087  0.3648  0.8977  0.8977  0.7346
  0.7346  0.9407  0.9407  0.7617  0.7617  0.5223  0.5732  0.7714  0.7714  0.6894
  0.6894  0.8443  0.8051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.53974700
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.29497362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.00873336
  PAW double counting   =     14337.96907201   -14370.78879447
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2087.07194453
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.57076397 eV

  energy without entropy =     -311.57076397  energy(sigma->0) =     -311.57076397


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




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


    POTLOK:  cpu time      0.5643: real time      0.5680
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time     17.2588: real time     17.4131
 BZINTS: Fermi energy:   -5.575816;  160.000000 electrons
         Band energy:-0.208708E+04;  BLOECHL correction:   -0.002701
       DOS:  cpu time      0.0193: real time      0.0193
    CHARGE:  cpu time      1.3543: real time      1.3648
    MIXING:  cpu time      0.0554: real time      0.0558
    --------------------------------------------
      LOOP:  cpu time     19.2544: real time     19.4233

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) : 0.1597838E-04  (-0.1045291E-08)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5691911 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.389983      1.660686     -4.207919 electrons x Angstroem
 Tr[quadrupol]     -2839.379481

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.679411 eV
 added-field ion interaction         35.514593 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48386E-04    rms(broyden)= 0.48385E-04
  rms(prec ) = 0.58259E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6540
 54.6753 20.7517 17.4270 12.0440  6.7553  4.6169  2.6959  2.6959  2.4719  2.4584
  2.3294  2.3294  1.8413  1.8413  1.6291  1.6291  1.3900  1.3900  0.0893  0.5771
  0.5771  1.1625  1.1625  1.1838  1.1838  0.5857  0.5857  0.9191  0.9191  0.3641
  0.7343  0.7343  0.9265  0.9265  0.7501  0.7501  0.5225  0.5735  0.7953  0.7953
  0.6914  0.6914  0.8346  0.7705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.53841334
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.28514279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.00874556
  PAW double counting   =     14337.97527911   -14370.79501115
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2087.08042835
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.57074799 eV

  energy without entropy =     -311.57074799  energy(sigma->0) =     -311.57074799


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




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


    POTLOK:  cpu time      0.5687: real time      0.5727
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time     16.8463: real time     17.0033
 BZINTS: Fermi energy:   -5.575891;  160.000000 electrons
         Band energy:-0.208709E+04;  BLOECHL correction:   -0.002696
       DOS:  cpu time      0.0186: real time      0.0187
    CHARGE:  cpu time      1.3494: real time      1.3596
    MIXING:  cpu time      0.0442: real time      0.0446
    --------------------------------------------
      LOOP:  cpu time     18.8290: real time     19.0006

 eigenvalue-minimisations  :  2024
 total energy-change (2. order) : 0.2163650E-04  (-0.1061671E-08)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5692451 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.389870      1.660607     -4.207719 electrons x Angstroem
 Tr[quadrupol]     -2839.376690

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.679346 eV
 added-field ion interaction         35.512906 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12854E-03    rms(broyden)= 0.12854E-03
  rms(prec ) = 0.14994E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4663
 45.4110 18.7630 12.2762 12.2762  6.3807  4.3802  2.7947  2.3308  2.3308  2.4074
  2.4074  2.1568  1.7024  1.7024  0.6441  0.6441  0.0489  1.2186  1.2186  1.4322
  1.0949  1.0949  1.2773  1.2773  0.2620  1.0662  0.8093  0.8093  0.5825  0.5825
  0.5183  0.5183  0.7964  0.7964  0.8673  0.8673  0.6963  0.6963  0.7810  0.7306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.53679083
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.26933100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.00873365
  PAW double counting   =     14337.97875666   -14370.79848628
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2087.09458649
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.57072635 eV

  energy without entropy =     -311.57072635  energy(sigma->0) =     -311.57072635


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




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


    POTLOK:  cpu time      0.5621: real time      0.5663
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time     17.8020: real time     17.9628
 BZINTS: Fermi energy:   -5.575913;  160.000000 electrons
         Band energy:-0.208710E+04;  BLOECHL correction:   -0.002697
       DOS:  cpu time      0.0184: real time      0.0185
    CHARGE:  cpu time      1.3395: real time      1.3498
    MIXING:  cpu time      0.0520: real time      0.0524
    --------------------------------------------
      LOOP:  cpu time     19.7764: real time     19.9521

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) :-0.2420245E-05  (-0.4677507E-09)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5692268 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.389875      1.660611     -4.207727 electrons x Angstroem
 Tr[quadrupol]     -2839.376343

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.679349 eV
 added-field ion interaction         35.512980 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74566E-04    rms(broyden)= 0.74566E-04
  rms(prec ) = 0.87449E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4743
 46.4875 18.9297 13.0045 12.1491  6.5298  4.4491  3.3796  2.3703  2.3703  2.2323
  2.2323  2.0757  2.0757  1.5801  1.5801  0.6792  0.6792  0.0832  0.1789  1.2131
  1.2131  1.1667  1.1667  1.2597  0.8523  0.8523  1.0713  1.0713  0.5735  0.5735
  0.8116  0.8116  0.5330  0.5410  0.9671  0.8898  0.8898  0.7481  0.7481  0.7304
  0.6955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.53686152
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.26434156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.00872723
  PAW double counting   =     14337.97588029   -14370.79559528
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2087.09965725
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.57072877 eV

  energy without entropy =     -311.57072877  energy(sigma->0) =     -311.57072877


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




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


    POTLOK:  cpu time      0.5650: real time      0.5694
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time     16.2063: real time     16.3560
 BZINTS: Fermi energy:   -5.575920;  160.000000 electrons
         Band energy:-0.208710E+04;  BLOECHL correction:   -0.002700
       DOS:  cpu time      0.0184: real time      0.0185
    --------------------------------------------
      LOOP:  cpu time     16.7915: real time     16.9457

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.4819594E-06  (-0.6427187E-09)
 number of electron     159.9999997 magnetization 
 augmentation part        4.5692268 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.389851      1.660594     -4.207685 electrons x Angstroem
 Tr[quadrupol]     -2839.375673

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.679336 eV
 added-field ion interaction         35.512623 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.53651789
  Ewald energy   TEWEN  =     72421.02714536
  -Hartree energ DENC   =    -78027.26109069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.00873304
  PAW double counting   =     14337.97909795   -14370.79880907
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2087.10257368
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.57072829 eV

  energy without entropy =     -311.57072829  energy(sigma->0) =     -311.57072829


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




 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 -61.7573       2 -58.9532       3 -63.6050       4 -61.7573       5 -57.3162
       6 -57.3162       7 -61.7573       8 -58.9532       9 -58.9532      10 -63.6050
      11 -57.3162      12 -63.6050      13 -57.3162      14 -58.9532      15 -63.6050
      16 -61.7573      17 -43.7260      18 -46.4794      19 -46.4794      20 -41.8948
      21 -41.8948      22 -46.4794      23 -43.7260      24 -41.8948      25 -46.4794
      26 -41.8948      27 -48.1461      28 -43.7260      29 -48.1461      30 -48.1461
      31 -48.1461      32 -43.7260      33 -77.1202      34 -77.1202      35 -77.1202
      36 -70.8656      37 -75.2519      38 -75.2519      39 -75.2519      40 -70.8656
      41 -72.5271      42 -72.5271      43 -72.5271      44 -72.5271      45 -70.8656
      46 -70.8656      47 -77.1202      48 -75.2519
 
 
 
 E-fermi :  -5.5759     XC(G=0):  -1.4246     alpha+bet : -0.5269

 Fermi energy:        -5.5759199509

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2610      2.00000
      2     -26.2281      2.00000
      3     -26.2281      2.00000
      4     -26.1963      2.00000
      5     -24.3736      2.00000
      6     -24.3419      2.00000
      7     -24.3419      2.00000
      8     -24.3094      2.00000
      9     -21.6813      2.00000
     10     -21.6496      2.00000
     11     -21.6496      2.00000
     12     -21.6180      2.00000
     13     -19.9950      2.00000
     14     -19.9651      2.00000
     15     -19.9651      2.00000
     16     -19.9334      2.00000
     17     -18.2415      2.00000
     18     -18.2358      2.00000
     19     -18.2358      2.00000
     20     -18.2353      2.00000
     21     -16.5488      2.00000
     22     -16.5488      2.00000
     23     -16.5392      2.00000
     24     -16.5253      2.00000
     25     -14.2714      2.00000
     26     -14.2610      2.00000
     27     -14.2610      2.00000
     28     -14.1768      2.00000
     29     -12.5131      2.00000
     30     -12.4315      2.00000
     31     -12.4242      2.00000
     32     -12.4242      2.00000
     33     -12.3821      2.00000
     34     -12.3440      2.00000
     35     -12.2172      2.00000
     36     -12.2172      2.00000
     37     -12.2026      2.00000
     38     -12.1854      2.00000
     39     -12.1854      2.00000
     40     -11.9748      2.00000
     41     -11.8863      2.00000
     42     -11.8863      2.00000
     43     -11.8750      2.00000
     44     -11.7969      2.00000
     45     -10.6333      2.00000
     46     -10.3550      2.00000
     47     -10.3534      2.00000
     48     -10.3534      2.00000
     49     -10.2411      2.00000
     50     -10.2376      2.00000
     51     -10.2376      2.00000
     52     -10.0908      2.00000
     53     -10.0031      2.00000
     54     -10.0031      2.00000
     55     -10.0013      2.00000
     56      -9.9292      2.00000
     57      -8.0061      2.00000
     58      -7.7767      2.00000
     59      -7.7767      2.00000
     60      -7.7560      2.00000
     61      -7.6215      2.00000
     62      -7.6052      2.00000
     63      -7.6052      2.00000
     64      -7.4977      2.00000
     65      -7.3650      2.00000
     66      -7.3625      2.00000
     67      -7.3625      2.00000
     68      -7.2495      2.00000
     69      -6.3096      2.00000
     70      -6.0884      2.00000
     71      -6.0884      2.00000
     72      -5.8943      2.00000
     73      -5.8650      2.00000
     74      -5.8111      2.00000
     75      -5.8111      2.00000
     76      -5.7706      2.00000
     77      -5.7525      2.00000
     78      -5.6971      2.00000
     79      -5.6971      2.00000
     80      -5.6333      2.00000
     81      -5.5754      0.49756
     82      -5.0487      0.00000
     83      -4.8690      0.00000
     84      -4.8690      0.00000
     85      -4.7919      0.00000
     86      -4.5946      0.00000
     87      -4.5946      0.00000
     88      -4.5073      0.00000
     89      -4.5055      0.00000
     90      -4.4011      0.00000
     91      -4.3857      0.00000
     92      -4.2296      0.00000
     93      -3.8813      0.00000
     94      -3.8813      0.00000
     95      -3.6366      0.00000
     96      -3.6220      0.00000
     97      -3.6220      0.00000
     98      -3.5281      0.00000
     99      -3.5281      0.00000
    100      -3.3986      0.00000
    101      -3.2646      0.00000
    102      -3.2646      0.00000
    103      -3.1420      0.00000
    104      -3.1420      0.00000
    105      -3.0946      0.00000
    106      -2.9485      0.00000
    107      -2.9485      0.00000
    108      -2.8473      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2593      2.00000
      2     -26.2380      2.00000
      3     -26.2182      2.00000
      4     -26.1978      2.00000
      5     -24.3721      2.00000
      6     -24.3519      2.00000
      7     -24.3318      2.00000
      8     -24.3110      2.00000
      9     -21.6798      2.00000
     10     -21.6594      2.00000
     11     -21.6398      2.00000
     12     -21.6195      2.00000
     13     -19.9937      2.00000
     14     -19.9747      2.00000
     15     -19.9554      2.00000
     16     -19.9350      2.00000
     17     -18.2410      2.00000
     18     -18.2368      2.00000
     19     -18.2352      2.00000
     20     -18.2352      2.00000
     21     -16.5503      2.00000
     22     -16.5441      2.00000
     23     -16.5408      2.00000
     24     -16.5269      2.00000
     25     -14.2741      2.00000
     26     -14.2734      2.00000
     27     -14.2410      2.00000
     28     -14.1820      2.00000
     29     -12.4984      2.00000
     30     -12.4383      2.00000
     31     -12.4371      2.00000
     32     -12.4048      2.00000
     33     -12.3610      2.00000
     34     -12.3465      2.00000
     35     -12.3038      2.00000
     36     -12.2128      2.00000
     37     -12.2020      2.00000
     38     -12.1814      2.00000
     39     -12.1238      2.00000
     40     -11.9708      2.00000
     41     -11.9165      2.00000
     42     -11.8984      2.00000
     43     -11.8533      2.00000
     44     -11.7964      2.00000
     45     -10.6221      2.00000
     46     -10.4473      2.00000
     47     -10.3472      2.00000
     48     -10.2673      2.00000
     49     -10.2513      2.00000
     50     -10.2372      2.00000
     51     -10.2239      2.00000
     52     -10.0870      2.00000
     53     -10.0327      2.00000
     54     -10.0260      2.00000
     55      -9.9719      2.00000
     56      -9.9253      2.00000
     57      -7.9957      2.00000
     58      -7.8488      2.00000
     59      -7.7468      2.00000
     60      -7.7041      2.00000
     61      -7.6333      2.00000
     62      -7.6172      2.00000
     63      -7.5940      2.00000
     64      -7.5141      2.00000
     65      -7.3756      2.00000
     66      -7.3668      2.00000
     67      -7.3337      2.00000
     68      -7.2546      2.00000
     69      -6.3009      2.00000
     70      -6.1615      2.00000
     71      -6.0190      2.00000
     72      -5.9017      2.00000
     73      -5.8636      2.00000
     74      -5.8319      2.00000
     75      -5.7907      2.00000
     76      -5.7706      2.00000
     77      -5.7493      2.00000
     78      -5.7171      2.00000
     79      -5.6703      2.00000
     80      -5.5844      2.00577
     81      -5.5725      0.08532
     82      -4.9757      0.00000
     83      -4.9422      0.00000
     84      -4.8158      0.00000
     85      -4.7307      0.00000
     86      -4.7120      0.00000
     87      -4.5509      0.00000
     88      -4.5249      0.00000
     89      -4.5140      0.00000
     90      -4.4328      0.00000
     91      -4.3790      0.00000
     92      -4.1118      0.00000
     93      -4.0399      0.00000
     94      -3.8967      0.00000
     95      -3.8257      0.00000
     96      -3.7142      0.00000
     97      -3.6403      0.00000
     98      -3.5501      0.00000
     99      -3.5067      0.00000
    100      -3.4810      0.00000
    101      -3.3726      0.00000
    102      -3.3710      0.00000
    103      -3.1288      0.00000
    104      -3.0584      0.00000
    105      -3.0518      0.00000
    106      -2.9971      0.00000
    107      -2.9426      0.00000
    108      -2.8261      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2545      2.00000
      2     -26.2471      2.00000
      3     -26.2094      2.00000
      4     -26.2024      2.00000
      5     -24.3677      2.00000
      6     -24.3608      2.00000
      7     -24.3227      2.00000
      8     -24.3156      2.00000
      9     -21.6753      2.00000
     10     -21.6683      2.00000
     11     -21.6310      2.00000
     12     -21.6240      2.00000
     13     -19.9896      2.00000
     14     -19.9832      2.00000
     15     -19.9465      2.00000
     16     -19.9395      2.00000
     17     -18.2399      2.00000
     18     -18.2383      2.00000
     19     -18.2351      2.00000
     20     -18.2351      2.00000
     21     -16.5485      2.00000
     22     -16.5446      2.00000
     23     -16.5377      2.00000
     24     -16.5314      2.00000
     25     -14.2790      2.00000
     26     -14.2774      2.00000
     27     -14.2180      2.00000
     28     -14.1968      2.00000
     29     -12.4567      2.00000
     30     -12.4446      2.00000
     31     -12.4435      2.00000
     32     -12.4023      2.00000
     33     -12.3635      2.00000
     34     -12.3555      2.00000
     35     -12.3134      2.00000
     36     -12.2585      2.00000
     37     -12.1981      2.00000
     38     -12.1892      2.00000
     39     -12.0349      2.00000
     40     -11.9593      2.00000
     41     -11.9565      2.00000
     42     -11.9410      2.00000
     43     -11.8236      2.00000
     44     -11.8036      2.00000
     45     -10.5872      2.00000
     46     -10.5278      2.00000
     47     -10.3257      2.00000
     48     -10.2956      2.00000
     49     -10.2287      2.00000
     50     -10.2222      2.00000
     51     -10.1627      2.00000
     52     -10.0843      2.00000
     53     -10.0756      2.00000
     54     -10.0573      2.00000
     55      -9.9447      2.00000
     56      -9.9280      2.00000
     57      -7.9644      2.00000
     58      -7.9136      2.00000
     59      -7.7207      2.00000
     60      -7.6849      2.00000
     61      -7.6203      2.00000
     62      -7.6073      2.00000
     63      -7.5975      2.00000
     64      -7.5590      2.00000
     65      -7.3756      2.00000
     66      -7.3712      2.00000
     67      -7.2994      2.00000
     68      -7.2712      2.00000
     69      -6.2734      2.00000
     70      -6.2260      2.00000
     71      -5.9631      2.00000
     72      -5.9243      2.00000
     73      -5.8585      2.00000
     74      -5.8482      2.00000
     75      -5.7769      2.00000
     76      -5.7715      2.00000
     77      -5.7415      2.00000
     78      -5.7312      2.00000
     79      -5.6380      2.00000
     80      -5.6065      2.06471
     81      -5.4016      0.00000
     82      -5.1546      0.00000
     83      -4.7616      0.00000
     84      -4.7314      0.00000
     85      -4.7280      0.00000
     86      -4.6561      0.00000
     87      -4.6117      0.00000
     88      -4.5528      0.00000
     89      -4.4790      0.00000
     90      -4.4633      0.00000
     91      -4.4170      0.00000
     92      -4.2714      0.00000
     93      -4.2313      0.00000
     94      -3.9513      0.00000
     95      -3.8795      0.00000
     96      -3.8341      0.00000
     97      -3.6929      0.00000
     98      -3.5789      0.00000
     99      -3.5438      0.00000
    100      -3.3571      0.00000
    101      -3.3193      0.00000
    102      -3.3065      0.00000
    103      -3.2738      0.00000
    104      -3.0761      0.00000
    105      -3.0693      0.00000
    106      -3.0459      0.00000
    107      -2.9805      0.00000
    108      -2.9075      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.2594      2.00000
      2     -26.2381      2.00000
      3     -26.2182      2.00000
      4     -26.1978      2.00000
      5     -24.3721      2.00000
      6     -24.3518      2.00000
      7     -24.3319      2.00000
      8     -24.3110      2.00000
      9     -21.6798      2.00000
     10     -21.6594      2.00000
     11     -21.6398      2.00000
     12     -21.6195      2.00000
     13     -19.9936      2.00000
     14     -19.9746      2.00000
     15     -19.9555      2.00000
     16     -19.9350      2.00000
     17     -18.2411      2.00000
     18     -18.2370      2.00000
     19     -18.2352      2.00000
     20     -18.2351      2.00000
     21     -16.5497      2.00000
     22     -16.5447      2.00000
     23     -16.5406      2.00000
     24     -16.5271      2.00000
     25     -14.2727      2.00000
     26     -14.2720      2.00000
     27     -14.2432      2.00000
     28     -14.1828      2.00000
     29     -12.4986      2.00000
     30     -12.4345      2.00000
     31     -12.4342      2.00000
     32     -12.4086      2.00000
     33     -12.3654      2.00000
     34     -12.3507      2.00000
     35     -12.3087      2.00000
     36     -12.2221      2.00000
     37     -12.1971      2.00000
     38     -12.1701      2.00000
     39     -12.1213      2.00000
     40     -11.9706      2.00000
     41     -11.9162      2.00000
     42     -11.8972      2.00000
     43     -11.8539      2.00000
     44     -11.7970      2.00000
     45     -10.6200      2.00000
     46     -10.4429      2.00000
     47     -10.3470      2.00000
     48     -10.2688      2.00000
     49     -10.2524      2.00000
     50     -10.2379      2.00000
     51     -10.2248      2.00000
     52     -10.0869      2.00000
     53     -10.0323      2.00000
     54     -10.0264      2.00000
     55      -9.9730      2.00000
     56      -9.9264      2.00000
     57      -7.9956      2.00000
     58      -7.8507      2.00000
     59      -7.7468      2.00000
     60      -7.7047      2.00000
     61      -7.6285      2.00000
     62      -7.6174      2.00000
     63      -7.5929      2.00000
     64      -7.5117      2.00000
     65      -7.3741      2.00000
     66      -7.3665      2.00000
     67      -7.3384      2.00000
     68      -7.2571      2.00000
     69      -6.2992      2.00000
     70      -6.1579      2.00000
     71      -6.0207      2.00000
     72      -5.9014      2.00000
     73      -5.8623      2.00000
     74      -5.8270      2.00000
     75      -5.7961      2.00000
     76      -5.7718      2.00000
     77      -5.7503      2.00000
     78      -5.7173      2.00000
     79      -5.6715      2.00000
     80      -5.5890      2.02206
     81      -5.5826      0.76545
     82      -5.0263      0.00000
     83      -4.9931      0.00000
     84      -4.7726      0.00000
     85      -4.7450      0.00000
     86      -4.6731      0.00000
     87      -4.5334      0.00000
     88      -4.5216      0.00000
     89      -4.5087      0.00000
     90      -4.4224      0.00000
     91      -4.3849      0.00000
     92      -4.2185      0.00000
     93      -4.1328      0.00000
     94      -4.0668      0.00000
     95      -3.7516      0.00000
     96      -3.6826      0.00000
     97      -3.5681      0.00000
     98      -3.4493      0.00000
     99      -3.4355      0.00000
    100      -3.3779      0.00000
    101      -3.2329      0.00000
    102      -3.2110      0.00000
    103      -3.0605      0.00000
    104      -3.0170      0.00000
    105      -2.9771      0.00000
    106      -2.9399      0.00000
    107      -2.8295      0.00000
    108      -2.8257      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.2549      2.00000
      2     -26.2469      2.00000
      3     -26.2091      2.00000
      4     -26.2026      2.00000
      5     -24.3676      2.00000
      6     -24.3608      2.00000
      7     -24.3228      2.00000
      8     -24.3156      2.00000
      9     -21.6753      2.00000
     10     -21.6682      2.00000
     11     -21.6309      2.00000
     12     -21.6241      2.00000
     13     -19.9892      2.00000
     14     -19.9834      2.00000
     15     -19.9468      2.00000
     16     -19.9394      2.00000
     17     -18.2402      2.00000
     18     -18.2381      2.00000
     19     -18.2352      2.00000
     20     -18.2348      2.00000
     21     -16.5548      2.00000
     22     -16.5439      2.00000
     23     -16.5373      2.00000
     24     -16.5260      2.00000
     25     -14.2886      2.00000
     26     -14.2643      2.00000
     27     -14.2290      2.00000
     28     -14.1884      2.00000
     29     -12.4595      2.00000
     30     -12.4508      2.00000
     31     -12.4250      2.00000
     32     -12.4031      2.00000
     33     -12.3745      2.00000
     34     -12.3655      2.00000
     35     -12.3543      2.00000
     36     -12.2245      2.00000
     37     -12.2193      2.00000
     38     -12.1486      2.00000
     39     -12.0341      2.00000
     40     -11.9552      2.00000
     41     -11.9537      2.00000
     42     -11.9474      2.00000
     43     -11.8292      2.00000
     44     -11.8012      2.00000
     45     -10.5816      2.00000
     46     -10.5263      2.00000
     47     -10.3442      2.00000
     48     -10.2758      2.00000
     49     -10.2516      2.00000
     50     -10.2003      2.00000
     51     -10.1636      2.00000
     52     -10.0860      2.00000
     53     -10.0712      2.00000
     54     -10.0623      2.00000
     55      -9.9500      2.00000
     56      -9.9258      2.00000
     57      -7.9599      2.00000
     58      -7.9190      2.00000
     59      -7.7434      2.00000
     60      -7.6527      2.00000
     61      -7.6350      2.00000
     62      -7.6343      2.00000
     63      -7.5660      2.00000
     64      -7.5425      2.00000
     65      -7.3924      2.00000
     66      -7.3578      2.00000
     67      -7.3107      2.00000
     68      -7.2715      2.00000
     69      -6.2679      2.00000
     70      -6.2254      2.00000
     71      -5.9628      2.00000
     72      -5.9246      2.00000
     73      -5.8559      2.00000
     74      -5.8454      2.00000
     75      -5.7797      2.00000
     76      -5.7754      2.00000
     77      -5.7434      2.00000
     78      -5.7322      2.00000
     79      -5.6390      2.00000
     80      -5.6089      2.00000
     81      -5.5391     -0.12130
     82      -5.0288      0.00000
     83      -4.9425      0.00000
     84      -4.8234      0.00000
     85      -4.7384      0.00000
     86      -4.6921      0.00000
     87      -4.5899      0.00000
     88      -4.4506      0.00000
     89      -4.4068      0.00000
     90      -4.3979      0.00000
     91      -4.3794      0.00000
     92      -4.1369      0.00000
     93      -4.1284      0.00000
     94      -3.9613      0.00000
     95      -3.8853      0.00000
     96      -3.7229      0.00000
     97      -3.6663      0.00000
     98      -3.5535      0.00000
     99      -3.5505      0.00000
    100      -3.5435      0.00000
    101      -3.3251      0.00000
    102      -3.3177      0.00000
    103      -3.1270      0.00000
    104      -3.1102      0.00000
    105      -3.0914      0.00000
    106      -3.0300      0.00000
    107      -3.0097      0.00000
    108      -2.8961      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.2540      2.00000
      2     -26.2477      2.00000
      3     -26.2098      2.00000
      4     -26.2020      2.00000
      5     -24.3679      2.00000
      6     -24.3606      2.00000
      7     -24.3228      2.00000
      8     -24.3156      2.00000
      9     -21.6752      2.00000
     10     -21.6684      2.00000
     11     -21.6312      2.00000
     12     -21.6238      2.00000
     13     -19.9901      2.00000
     14     -19.9826      2.00000
     15     -19.9463      2.00000
     16     -19.9397      2.00000
     17     -18.2393      2.00000
     18     -18.2388      2.00000
     19     -18.2353      2.00000
     20     -18.2349      2.00000
     21     -16.5557      2.00000
     22     -16.5407      2.00000
     23     -16.5374      2.00000
     24     -16.5284      2.00000
     25     -14.2957      2.00000
     26     -14.2599      2.00000
     27     -14.2123      2.00000
     28     -14.2028      2.00000
     29     -12.4584      2.00000
     30     -12.4526      2.00000
     31     -12.4255      2.00000
     32     -12.4002      2.00000
     33     -12.3688      2.00000
     34     -12.3585      2.00000
     35     -12.3275      2.00000
     36     -12.2477      2.00000
     37     -12.2365      2.00000
     38     -12.1473      2.00000
     39     -12.0330      2.00000
     40     -11.9684      2.00000
     41     -11.9588      2.00000
     42     -11.9337      2.00000
     43     -11.8178      2.00000
     44     -11.8101      2.00000
     45     -10.5902      2.00000
     46     -10.5238      2.00000
     47     -10.3271      2.00000
     48     -10.2946      2.00000
     49     -10.2571      2.00000
     50     -10.1925      2.00000
     51     -10.1638      2.00000
     52     -10.0837      2.00000
     53     -10.0832      2.00000
     54     -10.0500      2.00000
     55      -9.9389      2.00000
     56      -9.9342      2.00000
     57      -7.9712      2.00000
     58      -7.9061      2.00000
     59      -7.7239      2.00000
     60      -7.6699      2.00000
     61      -7.6418      2.00000
     62      -7.6015      2.00000
     63      -7.5940      2.00000
     64      -7.5604      2.00000
     65      -7.3957      2.00000
     66      -7.3534      2.00000
     67      -7.2903      2.00000
     68      -7.2772      2.00000
     69      -6.2777      2.00000
     70      -6.2212      2.00000
     71      -5.9642      2.00000
     72      -5.9232      2.00000
     73      -5.8588      2.00000
     74      -5.8473      2.00000
     75      -5.7865      2.00000
     76      -5.7623      2.00000
     77      -5.7415      2.00000
     78      -5.7317      2.00000
     79      -5.6391      2.00000
     80      -5.6055      2.12584
     81      -5.3774      0.00000
     82      -5.1346      0.00000
     83      -4.8886      0.00000
     84      -4.7478      0.00000
     85      -4.7272      0.00000
     86      -4.6899      0.00000
     87      -4.5265      0.00000
     88      -4.4812      0.00000
     89      -4.4431      0.00000
     90      -4.4161      0.00000
     91      -4.3440      0.00000
     92      -4.2199      0.00000
     93      -4.1828      0.00000
     94      -3.9485      0.00000
     95      -3.9430      0.00000
     96      -3.9156      0.00000
     97      -3.7694      0.00000
     98      -3.7247      0.00000
     99      -3.5929      0.00000
    100      -3.4957      0.00000
    101      -3.4472      0.00000
    102      -3.3936      0.00000
    103      -3.3577      0.00000
    104      -3.1979      0.00000
    105      -3.0734      0.00000
    106      -3.0016      0.00000
    107      -2.9396      0.00000
    108      -2.8527      0.00000

 k-point     7 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.2587      2.00000
      2     -26.2385      2.00000
      3     -26.2187      2.00000
      4     -26.1975      2.00000
      5     -24.3723      2.00000
      6     -24.3518      2.00000
      7     -24.3318      2.00000
      8     -24.3109      2.00000
      9     -21.6797      2.00000
     10     -21.6596      2.00000
     11     -21.6400      2.00000
     12     -21.6193      2.00000
     13     -19.9943      2.00000
     14     -19.9744      2.00000
     15     -19.9550      2.00000
     16     -19.9352      2.00000
     17     -18.2405      2.00000
     18     -18.2372      2.00000
     19     -18.2356      2.00000
     20     -18.2351      2.00000
     21     -16.5523      2.00000
     22     -16.5400      2.00000
     23     -16.5359      2.00000
     24     -16.5341      2.00000
     25     -14.2930      2.00000
     26     -14.2572      2.00000
     27     -14.2241      2.00000
     28     -14.1968      2.00000
     29     -12.4933      2.00000
     30     -12.4571      2.00000
     31     -12.4252      2.00000
     32     -12.3887      2.00000
     33     -12.3562      2.00000
     34     -12.3056      2.00000
     35     -12.2884      2.00000
     36     -12.2718      2.00000
     37     -12.2403      2.00000
     38     -12.1590      2.00000
     39     -12.1241      2.00000
     40     -11.9782      2.00000
     41     -11.9081      2.00000
     42     -11.9023      2.00000
     43     -11.8454      2.00000
     44     -11.8009      2.00000
     45     -10.6279      2.00000
     46     -10.4473      2.00000
     47     -10.3170      2.00000
     48     -10.2983      2.00000
     49     -10.2578      2.00000
     50     -10.2523      2.00000
     51     -10.2004      2.00000
     52     -10.0940      2.00000
     53     -10.0252      2.00000
     54     -10.0249      2.00000
     55      -9.9644      2.00000
     56      -9.9299      2.00000
     57      -8.0027      2.00000
     58      -7.8389      2.00000
     59      -7.7074      2.00000
     60      -7.7050      2.00000
     61      -7.6599      2.00000
     62      -7.6413      2.00000
     63      -7.5722      2.00000
     64      -7.5467      2.00000
     65      -7.3890      2.00000
     66      -7.3521      2.00000
     67      -7.3153      2.00000
     68      -7.2543      2.00000
     69      -6.3077      2.00000
     70      -6.1605      2.00000
     71      -6.0191      2.00000
     72      -5.9013      2.00000
     73      -5.8654      2.00000
     74      -5.8349      2.00000
     75      -5.7950      2.00000
     76      -5.7605      2.00000
     77      -5.7464      2.00000
     78      -5.7167      2.00000
     79      -5.6698      2.00000
     80      -5.5811      1.98726
     81      -5.3494      0.00000
     82      -5.1274      0.00000
     83      -4.8821      0.00000
     84      -4.8190      0.00000
     85      -4.6650      0.00000
     86      -4.6117      0.00000
     87      -4.5715      0.00000
     88      -4.5001      0.00000
     89      -4.4642      0.00000
     90      -4.4566      0.00000
     91      -4.4140      0.00000
     92      -4.2575      0.00000
     93      -4.1661      0.00000
     94      -4.1182      0.00000
     95      -3.9680      0.00000
     96      -3.9585      0.00000
     97      -3.7781      0.00000
     98      -3.6616      0.00000
     99      -3.5894      0.00000
    100      -3.4449      0.00000
    101      -3.3882      0.00000
    102      -3.2751      0.00000
    103      -3.1790      0.00000
    104      -3.1244      0.00000
    105      -3.0916      0.00000
    106      -2.9035      0.00000
    107      -2.9033      0.00000
    108      -2.8744      0.00000

 k-point     8 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.2606      2.00000
      2     -26.2284      2.00000
      3     -26.2283      2.00000
      4     -26.1961      2.00000
      5     -24.3737      2.00000
      6     -24.3419      2.00000
      7     -24.3418      2.00000
      8     -24.3094      2.00000
      9     -21.6812      2.00000
     10     -21.6497      2.00000
     11     -21.6497      2.00000
     12     -21.6179      2.00000
     13     -19.9954      2.00000
     14     -19.9650      2.00000
     15     -19.9648      2.00000
     16     -19.9336      2.00000
     17     -18.2411      2.00000
     18     -18.2361      2.00000
     19     -18.2359      2.00000
     20     -18.2352      2.00000
     21     -16.5463      2.00000
     22     -16.5431      2.00000
     23     -16.5419      2.00000
     24     -16.5308      2.00000
     25     -14.2837      2.00000
     26     -14.2525      2.00000
     27     -14.2488      2.00000
     28     -14.1860      2.00000
     29     -12.5098      2.00000
     30     -12.4483      2.00000
     31     -12.4197      2.00000
     32     -12.4113      2.00000
     33     -12.3504      2.00000
     34     -12.3333      2.00000
     35     -12.2324      2.00000
     36     -12.2291      2.00000
     37     -12.2141      2.00000
     38     -12.2045      2.00000
     39     -12.1765      2.00000
     40     -11.9785      2.00000
     41     -11.8808      2.00000
     42     -11.8800      2.00000
     43     -11.8771      2.00000
     44     -11.7994      2.00000
     45     -10.6369      2.00000
     46     -10.3562      2.00000
     47     -10.3494      2.00000
     48     -10.3365      2.00000
     49     -10.2597      2.00000
     50     -10.2581      2.00000
     51     -10.2183      2.00000
     52     -10.0950      2.00000
     53     -10.0005      2.00000
     54      -9.9989      2.00000
     55      -9.9976      2.00000
     56      -9.9321      2.00000
     57      -8.0107      2.00000
     58      -7.7727      2.00000
     59      -7.7680      2.00000
     60      -7.7332      2.00000
     61      -7.6346      2.00000
     62      -7.6336      2.00000
     63      -7.5940      2.00000
     64      -7.5152      2.00000
     65      -7.3780      2.00000
     66      -7.3501      2.00000
     67      -7.3453      2.00000
     68      -7.2489      2.00000
     69      -6.3137      2.00000
     70      -6.0905      2.00000
     71      -6.0859      2.00000
     72      -5.8939      2.00000
     73      -5.8662      2.00000
     74      -5.8175      2.00000
     75      -5.8086      2.00000
     76      -5.7644      2.00000
     77      -5.7507      2.00000
     78      -5.6973      2.00000
     79      -5.6965      2.00000
     80      -5.5739      1.69074
     81      -5.5180     -0.09390
     82      -4.9875      0.00000
     83      -4.8992      0.00000
     84      -4.8779      0.00000
     85      -4.7018      0.00000
     86      -4.6636      0.00000
     87      -4.5868      0.00000
     88      -4.5517      0.00000
     89      -4.5240      0.00000
     90      -4.4681      0.00000
     91      -4.3371      0.00000
     92      -4.2154      0.00000
     93      -4.0741      0.00000
     94      -4.0404      0.00000
     95      -3.9936      0.00000
     96      -3.8501      0.00000
     97      -3.7587      0.00000
     98      -3.5733      0.00000
     99      -3.4336      0.00000
    100      -3.3682      0.00000
    101      -3.3129      0.00000
    102      -3.2492      0.00000
    103      -3.0837      0.00000
    104      -3.0675      0.00000
    105      -2.9859      0.00000
    106      -2.8092      0.00000
    107      -2.7738      0.00000
    108      -2.7245      0.00000

 k-point     9 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.2546      2.00000
      2     -26.2473      2.00000
      3     -26.2093      2.00000
      4     -26.2023      2.00000
      5     -24.3676      2.00000
      6     -24.3607      2.00000
      7     -24.3229      2.00000
      8     -24.3156      2.00000
      9     -21.6753      2.00000
     10     -21.6683      2.00000
     11     -21.6310      2.00000
     12     -21.6240      2.00000
     13     -19.9895      2.00000
     14     -19.9830      2.00000
     15     -19.9467      2.00000
     16     -19.9396      2.00000
     17     -18.2400      2.00000
     18     -18.2385      2.00000
     19     -18.2350      2.00000
     20     -18.2349      2.00000
     21     -16.5476      2.00000
     22     -16.5439      2.00000
     23     -16.5385      2.00000
     24     -16.5320      2.00000
     25     -14.2761      2.00000
     26     -14.2752      2.00000
     27     -14.2210      2.00000
     28     -14.1990      2.00000
     29     -12.4566      2.00000
     30     -12.4386      2.00000
     31     -12.4381      2.00000
     32     -12.3960      2.00000
     33     -12.3834      2.00000
     34     -12.3673      2.00000
     35     -12.3243      2.00000
     36     -12.2720      2.00000
     37     -12.1844      2.00000
     38     -12.1724      2.00000
     39     -12.0310      2.00000
     40     -11.9588      2.00000
     41     -11.9533      2.00000
     42     -11.9405      2.00000
     43     -11.8248      2.00000
     44     -11.8049      2.00000
     45     -10.5815      2.00000
     46     -10.5209      2.00000
     47     -10.3250      2.00000
     48     -10.2947      2.00000
     49     -10.2304      2.00000
     50     -10.2238      2.00000
     51     -10.1664      2.00000
     52     -10.0864      2.00000
     53     -10.0754      2.00000
     54     -10.0569      2.00000
     55      -9.9468      2.00000
     56      -9.9302      2.00000
     57      -7.9647      2.00000
     58      -7.9152      2.00000
     59      -7.7218      2.00000
     60      -7.6904      2.00000
     61      -7.6072      2.00000
     62      -7.6069      2.00000
     63      -7.5960      2.00000
     64      -7.5512      2.00000
     65      -7.3746      2.00000
     66      -7.3705      2.00000
     67      -7.3077      2.00000
     68      -7.2782      2.00000
     69      -6.2687      2.00000
     70      -6.2202      2.00000
     71      -5.9639      2.00000
     72      -5.9239      2.00000
     73      -5.8543      2.00000
     74      -5.8420      2.00000
     75      -5.7841      2.00000
     76      -5.7760      2.00000
     77      -5.7436      2.00000
     78      -5.7327      2.00000
     79      -5.6407      2.00000
     80      -5.6091      2.04904
     81      -5.4526     -0.01614
     82      -5.2490      0.00000
     83      -4.8284      0.00000
     84      -4.6817      0.00000
     85      -4.6797      0.00000
     86      -4.6353      0.00000
     87      -4.5846      0.00000
     88      -4.5813      0.00000
     89      -4.5485      0.00000
     90      -4.4662      0.00000
     91      -4.4479      0.00000
     92      -4.3812      0.00000
     93      -4.2737      0.00000
     94      -4.0603      0.00000
     95      -3.9396      0.00000
     96      -3.6780      0.00000
     97      -3.6300      0.00000
     98      -3.5481      0.00000
     99      -3.3803      0.00000
    100      -3.2016      0.00000
    101      -3.1778      0.00000
    102      -3.0715      0.00000
    103      -3.0455      0.00000
    104      -3.0430      0.00000
    105      -3.0180      0.00000
    106      -2.8786      0.00000
    107      -2.8302      0.00000
    108      -2.7395      0.00000

 k-point    10 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.2540      2.00000
      2     -26.2478      2.00000
      3     -26.2097      2.00000
      4     -26.2020      2.00000
      5     -24.3678      2.00000
      6     -24.3605      2.00000
      7     -24.3228      2.00000
      8     -24.3156      2.00000
      9     -21.6752      2.00000
     10     -21.6684      2.00000
     11     -21.6312      2.00000
     12     -21.6238      2.00000
     13     -19.9901      2.00000
     14     -19.9825      2.00000
     15     -19.9464      2.00000
     16     -19.9398      2.00000
     17     -18.2394      2.00000
     18     -18.2389      2.00000
     19     -18.2352      2.00000
     20     -18.2348      2.00000
     21     -16.5552      2.00000
     22     -16.5411      2.00000
     23     -16.5369      2.00000
     24     -16.5289      2.00000
     25     -14.2944      2.00000
     26     -14.2580      2.00000
     27     -14.2137      2.00000
     28     -14.2047      2.00000
     29     -12.4563      2.00000
     30     -12.4524      2.00000
     31     -12.4185      2.00000
     32     -12.3970      2.00000
     33     -12.3750      2.00000
     34     -12.3725      2.00000
     35     -12.3391      2.00000
     36     -12.2533      2.00000
     37     -12.2238      2.00000
     38     -12.1398      2.00000
     39     -12.0308      2.00000
     40     -11.9683      2.00000
     41     -11.9565      2.00000
     42     -11.9333      2.00000
     43     -11.8185      2.00000
     44     -11.8111      2.00000
     45     -10.5871      2.00000
     46     -10.5190      2.00000
     47     -10.3262      2.00000
     48     -10.2944      2.00000
     49     -10.2588      2.00000
     50     -10.1929      2.00000
     51     -10.1667      2.00000
     52     -10.0845      2.00000
     53     -10.0833      2.00000
     54     -10.0496      2.00000
     55      -9.9401      2.00000
     56      -9.9357      2.00000
     57      -7.9716      2.00000
     58      -7.9070      2.00000
     59      -7.7229      2.00000
     60      -7.6758      2.00000
     61      -7.6414      2.00000
     62      -7.5984      2.00000
     63      -7.5836      2.00000
     64      -7.5593      2.00000
     65      -7.3960      2.00000
     66      -7.3523      2.00000
     67      -7.2947      2.00000
     68      -7.2819      2.00000
     69      -6.2748      2.00000
     70      -6.2177      2.00000
     71      -5.9648      2.00000
     72      -5.9229      2.00000
     73      -5.8566      2.00000
     74      -5.8432      2.00000
     75      -5.7909      2.00000
     76      -5.7649      2.00000
     77      -5.7431      2.00000
     78      -5.7327      2.00000
     79      -5.6408      2.00000
     80      -5.6070      2.11786
     81      -5.4169     -0.02650
     82      -5.1987      0.00000
     83      -4.8454      0.00000
     84      -4.7991      0.00000
     85      -4.6866      0.00000
     86      -4.6794      0.00000
     87      -4.5667      0.00000
     88      -4.4459      0.00000
     89      -4.4343      0.00000
     90      -4.4304      0.00000
     91      -4.4173      0.00000
     92      -4.2987      0.00000
     93      -4.2538      0.00000
     94      -3.9724      0.00000
     95      -3.9695      0.00000
     96      -3.8823      0.00000
     97      -3.7154      0.00000
     98      -3.6094      0.00000
     99      -3.4782      0.00000
    100      -3.4057      0.00000
    101      -3.3669      0.00000
    102      -3.3533      0.00000
    103      -3.3234      0.00000
    104      -3.0598      0.00000
    105      -2.9910      0.00000
    106      -2.9589      0.00000
    107      -2.9412      0.00000
    108      -2.8478      0.00000

 k-point    11 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.2584      2.00000
      2     -26.2389      2.00000
      3     -26.2189      2.00000
      4     -26.1973      2.00000
      5     -24.3724      2.00000
      6     -24.3516      2.00000
      7     -24.3318      2.00000
      8     -24.3109      2.00000
      9     -21.6796      2.00000
     10     -21.6596      2.00000
     11     -21.6401      2.00000
     12     -21.6192      2.00000
     13     -19.9946      2.00000
     14     -19.9740      2.00000
     15     -19.9549      2.00000
     16     -19.9353      2.00000
     17     -18.2402      2.00000
     18     -18.2376      2.00000
     19     -18.2357      2.00000
     20     -18.2349      2.00000
     21     -16.5591      2.00000
     22     -16.5416      2.00000
     23     -16.5329      2.00000
     24     -16.5285      2.00000
     25     -14.3041      2.00000
     26     -14.2442      2.00000
     27     -14.2156      2.00000
     28     -14.2064      2.00000
     29     -12.4904      2.00000
     30     -12.4654      2.00000
     31     -12.4067      2.00000
     32     -12.3819      2.00000
     33     -12.3649      2.00000
     34     -12.3222      2.00000
     35     -12.3170      2.00000
     36     -12.2593      2.00000
     37     -12.2481      2.00000
     38     -12.1262      2.00000
     39     -12.1224      2.00000
     40     -11.9854      2.00000
     41     -11.9040      2.00000
     42     -11.9040      2.00000
     43     -11.8424      2.00000
     44     -11.8053      2.00000
     45     -10.6295      2.00000
     46     -10.4430      2.00000
     47     -10.3183      2.00000
     48     -10.2978      2.00000
     49     -10.2789      2.00000
     50     -10.2543      2.00000
     51     -10.1772      2.00000
     52     -10.0990      2.00000
     53     -10.0244      2.00000
     54     -10.0205      2.00000
     55      -9.9612      2.00000
     56      -9.9342      2.00000
     57      -8.0066      2.00000
     58      -7.8346      2.00000
     59      -7.7120      2.00000
     60      -7.6696      2.00000
     61      -7.6683      2.00000
     62      -7.6674      2.00000
     63      -7.5757      2.00000
     64      -7.5411      2.00000
     65      -7.4061      2.00000
     66      -7.3383      2.00000
     67      -7.3089      2.00000
     68      -7.2563      2.00000
     69      -6.3102      2.00000
     70      -6.1565      2.00000
     71      -6.0208      2.00000
     72      -5.9003      2.00000
     73      -5.8657      2.00000
     74      -5.8322      2.00000
     75      -5.8032      2.00000
     76      -5.7530      2.00000
     77      -5.7485      2.00000
     78      -5.7169      2.00000
     79      -5.6707      2.00000
     80      -5.5805      1.95714
     81      -5.2714      0.00000
     82      -5.1312      0.00000
     83      -4.9886      0.00000
     84      -4.8920      0.00000
     85      -4.6818      0.00000
     86      -4.6276      0.00000
     87      -4.4230      0.00000
     88      -4.4139      0.00000
     89      -4.3895      0.00000
     90      -4.3835      0.00000
     91      -4.2790      0.00000
     92      -4.1634      0.00000
     93      -4.1522      0.00000
     94      -4.1331      0.00000
     95      -4.0330      0.00000
     96      -4.0100      0.00000
     97      -3.9448      0.00000
     98      -3.8298      0.00000
     99      -3.7231      0.00000
    100      -3.7022      0.00000
    101      -3.5356      0.00000
    102      -3.3520      0.00000
    103      -3.2812      0.00000
    104      -3.2256      0.00000
    105      -3.2180      0.00000
    106      -3.0720      0.00000
    107      -2.9571      0.00000
    108      -2.8767      0.00000

 k-point    12 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.2600      2.00000
      2     -26.2289      2.00000
      3     -26.2288      2.00000
      4     -26.1958      2.00000
      5     -24.3739      2.00000
      6     -24.3418      2.00000
      7     -24.3417      2.00000
      8     -24.3093      2.00000
      9     -21.6811      2.00000
     10     -21.6499      2.00000
     11     -21.6499      2.00000
     12     -21.6177      2.00000
     13     -19.9960      2.00000
     14     -19.9646      2.00000
     15     -19.9645      2.00000
     16     -19.9337      2.00000
     17     -18.2406      2.00000
     18     -18.2365      2.00000
     19     -18.2363      2.00000
     20     -18.2350      2.00000
     21     -16.5577      2.00000
     22     -16.5398      2.00000
     23     -16.5326      2.00000
     24     -16.5320      2.00000
     25     -14.3028      2.00000
     26     -14.2347      2.00000
     27     -14.2323      2.00000
     28     -14.2007      2.00000
     29     -12.5046      2.00000
     30     -12.4648      2.00000
     31     -12.4025      2.00000
     32     -12.3939      2.00000
     33     -12.3600      2.00000
     34     -12.2925      2.00000
     35     -12.2803      2.00000
     36     -12.2632      2.00000
     37     -12.2156      2.00000
     38     -12.2148      2.00000
     39     -12.1316      2.00000
     40     -11.9881      2.00000
     41     -11.8818      2.00000
     42     -11.8738      2.00000
     43     -11.8733      2.00000
     44     -11.8043      2.00000
     45     -10.6424      2.00000
     46     -10.3567      2.00000
     47     -10.3522      2.00000
     48     -10.3061      2.00000
     49     -10.2901      2.00000
     50     -10.2889      2.00000
     51     -10.1808      2.00000
     52     -10.1024      2.00000
     53      -9.9992      2.00000
     54      -9.9915      2.00000
     55      -9.9908      2.00000
     56      -9.9373      2.00000
     57      -8.0173      2.00000
     58      -7.7607      2.00000
     59      -7.7551      2.00000
     60      -7.6837      2.00000
     61      -7.6810      2.00000
     62      -7.6775      2.00000
     63      -7.5569      2.00000
     64      -7.5467      2.00000
     65      -7.4027      2.00000
     66      -7.3292      2.00000
     67      -7.3265      2.00000
     68      -7.2475      2.00000
     69      -6.3204      2.00000
     70      -6.0891      2.00000
     71      -6.0863      2.00000
     72      -5.8933      2.00000
     73      -5.8680      2.00000
     74      -5.8196      2.00000
     75      -5.8142      2.00000
     76      -5.7542      2.00000
     77      -5.7484      2.00000
     78      -5.6968      2.00000
     79      -5.6964      2.00000
     80      -5.5713      1.11140
     81      -5.2408      0.00000
     82      -5.0937      0.00000
     83      -5.0375      0.00000
     84      -4.9362      0.00000
     85      -4.6554      0.00000
     86      -4.4927      0.00000
     87      -4.4412      0.00000
     88      -4.4305      0.00000
     89      -4.4190      0.00000
     90      -4.3946      0.00000
     91      -4.3429      0.00000
     92      -4.3222      0.00000
     93      -4.2313      0.00000
     94      -4.1707      0.00000
     95      -4.0346      0.00000
     96      -3.9455      0.00000
     97      -3.8884      0.00000
     98      -3.8453      0.00000
     99      -3.6081      0.00000
    100      -3.6021      0.00000
    101      -3.5283      0.00000
    102      -3.4979      0.00000
    103      -3.2139      0.00000
    104      -3.1824      0.00000
    105      -3.1030      0.00000
    106      -3.0497      0.00000
    107      -2.9772      0.00000
    108      -2.8434      0.00000

 k-point    13 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.2588      2.00000
      2     -26.2386      2.00000
      3     -26.2185      2.00000
      4     -26.1975      2.00000
      5     -24.3723      2.00000
      6     -24.3517      2.00000
      7     -24.3319      2.00000
      8     -24.3110      2.00000
      9     -21.6797      2.00000
     10     -21.6596      2.00000
     11     -21.6400      2.00000
     12     -21.6193      2.00000
     13     -19.9942      2.00000
     14     -19.9741      2.00000
     15     -19.9552      2.00000
     16     -19.9352      2.00000
     17     -18.2405      2.00000
     18     -18.2375      2.00000
     19     -18.2354      2.00000
     20     -18.2350      2.00000
     21     -16.5519      2.00000
     22     -16.5389      2.00000
     23     -16.5362      2.00000
     24     -16.5351      2.00000
     25     -14.2919      2.00000
     26     -14.2537      2.00000
     27     -14.2277      2.00000
     28     -14.1979      2.00000
     29     -12.4935      2.00000
     30     -12.4551      2.00000
     31     -12.4154      2.00000
     32     -12.3971      2.00000
     33     -12.3616      2.00000
     34     -12.3148      2.00000
     35     -12.2934      2.00000
     36     -12.2897      2.00000
     37     -12.2186      2.00000
     38     -12.1523      2.00000
     39     -12.1205      2.00000
     40     -11.9780      2.00000
     41     -11.9073      2.00000
     42     -11.8999      2.00000
     43     -11.8464      2.00000
     44     -11.8022      2.00000
     45     -10.6249      2.00000
     46     -10.4395      2.00000
     47     -10.3167      2.00000
     48     -10.2965      2.00000
     49     -10.2600      2.00000
     50     -10.2584      2.00000
     51     -10.2010      2.00000
     52     -10.0941      2.00000
     53     -10.0251      2.00000
     54     -10.0243      2.00000
     55      -9.9661      2.00000
     56      -9.9318      2.00000
     57      -8.0028      2.00000
     58      -7.8425      2.00000
     59      -7.7070      2.00000
     60      -7.7019      2.00000
     61      -7.6599      2.00000
     62      -7.6394      2.00000
     63      -7.5717      2.00000
     64      -7.5407      2.00000
     65      -7.3891      2.00000
     66      -7.3493      2.00000
     67      -7.3218      2.00000
     68      -7.2585      2.00000
     69      -6.3050      2.00000
     70      -6.1548      2.00000
     71      -6.0218      2.00000
     72      -5.9004      2.00000
     73      -5.8639      2.00000
     74      -5.8268      2.00000
     75      -5.8035      2.00000
     76      -5.7614      2.00000
     77      -5.7492      2.00000
     78      -5.7172      2.00000
     79      -5.6718      2.00000
     80      -5.5826      2.02645
     81      -5.3837      0.00000
     82      -5.2191      0.00000
     83      -4.7988      0.00000
     84      -4.7918      0.00000
     85      -4.7096      0.00000
     86      -4.6055      0.00000
     87      -4.5630      0.00000
     88      -4.5358      0.00000
     89      -4.5014      0.00000
     90      -4.4847      0.00000
     91      -4.4437      0.00000
     92      -4.3491      0.00000
     93      -4.2017      0.00000
     94      -4.0505      0.00000
     95      -3.9862      0.00000
     96      -3.8122      0.00000
     97      -3.7825      0.00000
     98      -3.7044      0.00000
     99      -3.5051      0.00000
    100      -3.3663      0.00000
    101      -3.2561      0.00000
    102      -3.2133      0.00000
    103      -3.1680      0.00000
    104      -3.1237      0.00000
    105      -3.0112      0.00000
    106      -2.8846      0.00000
    107      -2.8617      0.00000
    108      -2.8531      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  18.482   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   8.885  -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 -19.456   0.024  -0.014
  0.005   0.007  -0.015   8.885  -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
  8.754  -3.969   0.397  -0.951   0.572   0.074  -0.177   0.106
 -3.969   1.921  -0.238   0.565  -0.342  -0.044   0.107  -0.064
  0.397  -0.238   1.367  -0.277   0.156   0.093  -0.046   0.026
 -0.951   0.565  -0.277   1.954  -0.397  -0.046   0.193  -0.066
  0.572  -0.342   0.156  -0.397   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      1.3499: real time      1.3602
    FORLOC:  cpu time      0.1576: real time      0.1588
    FORNL :  cpu time     12.9670: real time     13.0550
    STRESS:  cpu time     15.3694: real time     15.5757
    FORCOR:  cpu time      0.6409: real time      0.6452
    FORHAR:  cpu time      0.2855: real time      0.2874
    MIXING:  cpu time      0.0549: real time      0.0555
    OFIELD:  cpu time      0.0002: real time      0.0002

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

         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      0.1055: real time      0.1061

  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 75780.36224 75668.81184-73421.99454   387.64057  -352.07988  -497.46661
  E(xc)    -619.37878  -621.69177  -609.25444     3.44913    -5.90433    -8.60018
  Local  ************************146802.62174 -1238.22634  1451.12486  2079.55630
  n-local  -238.12228  -228.18588  -277.15281   -12.81256    23.71344    33.92736
  augment     7.99883     7.91055     8.02433     0.06515    -0.20397    -0.25670
  Kinetic  2693.04947  2746.58675  2462.03996   -74.72290   126.66596   183.54459
  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       4.42375     4.04278     0.48784     0.97756    -2.72295    -3.94868
  in kB       1.53617     1.40388     0.16941     0.33946    -0.94556    -1.37120
  external pressure =        1.04 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   0.126E+01 0.873E+00 -.156E+01   0.130E-04 0.677E-05 -.253E-03
   0.620E+02 0.467E+02 -.304E+02   -.638E+02 -.479E+02 0.336E+02   0.168E+01 0.118E+01 -.220E+01   0.653E-07 0.431E-05 -.185E-03
   0.658E+02 0.466E+02 -.514E+03   -.674E+02 -.477E+02 0.517E+03   0.145E+01 0.103E+01 -.211E+01   0.386E-05 0.317E-05 -.231E-03
   0.671E+02 0.421E+02 -.316E+03   -.684E+02 -.430E+02 0.318E+03   0.126E+01 0.873E+00 -.156E+01   0.130E-04 0.669E-05 -.253E-03
   0.649E+02 0.420E+02 0.199E+03   -.668E+02 -.432E+02 -.195E+03   0.175E+01 0.118E+01 -.279E+01   0.554E-04 0.331E-04 -.212E-03
   0.649E+02 0.420E+02 0.199E+03   -.668E+02 -.432E+02 -.195E+03   0.175E+01 0.118E+01 -.279E+01   0.553E-04 0.331E-04 -.212E-03
   0.671E+02 0.421E+02 -.316E+03   -.684E+02 -.430E+02 0.318E+03   0.126E+01 0.873E+00 -.156E+01   0.130E-04 0.666E-05 -.253E-03
   0.620E+02 0.467E+02 -.304E+02   -.638E+02 -.479E+02 0.336E+02   0.168E+01 0.118E+01 -.220E+01   0.707E-07 0.429E-05 -.185E-03
   0.620E+02 0.467E+02 -.304E+02   -.638E+02 -.479E+02 0.336E+02   0.168E+01 0.118E+01 -.220E+01   -.343E-07 0.422E-05 -.185E-03
   0.658E+02 0.466E+02 -.514E+03   -.674E+02 -.477E+02 0.517E+03   0.145E+01 0.103E+01 -.211E+01   0.386E-05 0.318E-05 -.231E-03
   0.649E+02 0.420E+02 0.199E+03   -.668E+02 -.432E+02 -.195E+03   0.175E+01 0.118E+01 -.279E+01   0.554E-04 0.331E-04 -.212E-03
   0.658E+02 0.466E+02 -.514E+03   -.674E+02 -.477E+02 0.517E+03   0.145E+01 0.103E+01 -.211E+01   0.385E-05 0.317E-05 -.231E-03
   0.649E+02 0.420E+02 0.199E+03   -.668E+02 -.432E+02 -.195E+03   0.175E+01 0.118E+01 -.279E+01   0.553E-04 0.330E-04 -.212E-03
   0.620E+02 0.467E+02 -.304E+02   -.638E+02 -.479E+02 0.336E+02   0.168E+01 0.118E+01 -.220E+01   -.354E-07 0.424E-05 -.185E-03
   0.658E+02 0.466E+02 -.514E+03   -.674E+02 -.477E+02 0.517E+03   0.145E+01 0.103E+01 -.211E+01   0.384E-05 0.318E-05 -.231E-03
   0.671E+02 0.421E+02 -.316E+03   -.684E+02 -.430E+02 0.318E+03   0.126E+01 0.873E+00 -.156E+01   0.129E-04 0.664E-05 -.253E-03
   0.151E+02 0.113E+02 -.416E+02   -.175E+02 -.130E+02 0.456E+02   0.279E+01 0.194E+01 -.476E+01   -.400E-06 0.365E-06 -.517E-04
   0.207E+02 0.132E+02 -.117E+03   -.232E+02 -.149E+02 0.121E+03   0.276E+01 0.192E+01 -.473E+01   -.246E-05 -.210E-05 -.551E-04
   0.207E+02 0.132E+02 -.117E+03   -.232E+02 -.149E+02 0.121E+03   0.276E+01 0.192E+01 -.473E+01   -.245E-05 -.209E-05 -.551E-04
   0.161E+02 0.103E+02 0.198E+02   -.186E+02 -.120E+02 -.157E+02   0.281E+01 0.195E+01 -.479E+01   0.257E-05 0.102E-06 -.485E-04
   0.161E+02 0.103E+02 0.198E+02   -.186E+02 -.120E+02 -.157E+02   0.281E+01 0.195E+01 -.479E+01   0.259E-05 0.115E-06 -.485E-04
   0.207E+02 0.132E+02 -.117E+03   -.232E+02 -.149E+02 0.121E+03   0.276E+01 0.192E+01 -.473E+01   -.243E-05 -.208E-05 -.552E-04
   0.151E+02 0.113E+02 -.416E+02   -.175E+02 -.130E+02 0.456E+02   0.279E+01 0.194E+01 -.476E+01   -.418E-06 0.353E-06 -.517E-04
   0.161E+02 0.103E+02 0.198E+02   -.186E+02 -.120E+02 -.157E+02   0.281E+01 0.195E+01 -.479E+01   0.259E-05 0.114E-06 -.485E-04
   0.207E+02 0.132E+02 -.117E+03   -.232E+02 -.149E+02 0.121E+03   0.276E+01 0.192E+01 -.473E+01   -.243E-05 -.209E-05 -.552E-04
   0.161E+02 0.103E+02 0.198E+02   -.186E+02 -.120E+02 -.157E+02   0.281E+01 0.195E+01 -.479E+01   0.257E-05 0.101E-06 -.485E-04
   0.207E+02 0.137E+02 -.153E+03   -.231E+02 -.154E+02 0.157E+03   0.276E+01 0.192E+01 -.480E+01   -.119E-05 -.656E-06 -.513E-04
   0.151E+02 0.113E+02 -.416E+02   -.175E+02 -.130E+02 0.456E+02   0.279E+01 0.194E+01 -.476E+01   -.418E-06 0.354E-06 -.517E-04
   0.207E+02 0.137E+02 -.153E+03   -.231E+02 -.154E+02 0.157E+03   0.276E+01 0.192E+01 -.480E+01   -.119E-05 -.657E-06 -.513E-04
   0.207E+02 0.137E+02 -.153E+03   -.231E+02 -.154E+02 0.157E+03   0.276E+01 0.192E+01 -.480E+01   -.119E-05 -.657E-06 -.513E-04
   0.207E+02 0.137E+02 -.153E+03   -.231E+02 -.154E+02 0.157E+03   0.276E+01 0.192E+01 -.480E+01   -.119E-05 -.660E-06 -.513E-04
   0.151E+02 0.113E+02 -.416E+02   -.175E+02 -.130E+02 0.456E+02   0.279E+01 0.194E+01 -.476E+01   -.408E-06 0.362E-06 -.517E-04
   -.665E+02 -.419E+02 -.247E+03   0.858E+02 0.552E+02 0.213E+03   -.187E+02 -.130E+02 0.347E+02   0.863E-05 0.643E-05 -.295E-03
   -.665E+02 -.419E+02 -.247E+03   0.858E+02 0.552E+02 0.213E+03   -.187E+02 -.130E+02 0.347E+02   0.863E-05 0.648E-05 -.295E-03
   -.665E+02 -.419E+02 -.247E+03   0.858E+02 0.552E+02 0.213E+03   -.187E+02 -.130E+02 0.347E+02   0.865E-05 0.643E-05 -.295E-03
   -.704E+02 -.496E+02 0.641E+03   0.900E+02 0.631E+02 -.676E+03   -.188E+02 -.129E+02 0.351E+02   0.238E-05 0.148E-04 0.213E-04
   -.623E+02 -.476E+02 0.453E+02   0.816E+02 0.611E+02 -.795E+02   -.188E+02 -.131E+02 0.349E+02   0.239E-04 0.132E-04 -.319E-03
   -.623E+02 -.476E+02 0.453E+02   0.816E+02 0.611E+02 -.795E+02   -.188E+02 -.131E+02 0.349E+02   0.240E-04 0.132E-04 -.320E-03
   -.623E+02 -.476E+02 0.453E+02   0.816E+02 0.611E+02 -.795E+02   -.188E+02 -.131E+02 0.349E+02   0.239E-04 0.131E-04 -.319E-03
   -.704E+02 -.496E+02 0.641E+03   0.900E+02 0.631E+02 -.676E+03   -.188E+02 -.129E+02 0.351E+02   0.246E-05 0.148E-04 0.212E-04
   -.713E+02 -.439E+02 0.404E+03   0.912E+02 0.577E+02 -.439E+03   -.191E+02 -.133E+02 0.356E+02   -.316E-05 0.270E-05 -.174E-03
   -.713E+02 -.439E+02 0.404E+03   0.912E+02 0.577E+02 -.439E+03   -.191E+02 -.133E+02 0.356E+02   -.307E-05 0.281E-05 -.174E-03
   -.713E+02 -.439E+02 0.404E+03   0.912E+02 0.577E+02 -.439E+03   -.191E+02 -.133E+02 0.356E+02   -.320E-05 0.271E-05 -.174E-03
   -.713E+02 -.439E+02 0.404E+03   0.912E+02 0.577E+02 -.439E+03   -.191E+02 -.133E+02 0.356E+02   -.306E-05 0.278E-05 -.174E-03
   -.704E+02 -.496E+02 0.641E+03   0.900E+02 0.631E+02 -.676E+03   -.188E+02 -.129E+02 0.351E+02   0.229E-05 0.147E-04 0.215E-04
   -.704E+02 -.496E+02 0.641E+03   0.900E+02 0.631E+02 -.676E+03   -.188E+02 -.129E+02 0.351E+02   0.237E-05 0.147E-04 0.213E-04
   -.665E+02 -.419E+02 -.247E+03   0.858E+02 0.552E+02 0.213E+03   -.187E+02 -.130E+02 0.347E+02   0.860E-05 0.646E-05 -.295E-03
   -.623E+02 -.476E+02 0.453E+02   0.816E+02 0.611E+02 -.795E+02   -.188E+02 -.131E+02 0.349E+02   0.238E-04 0.131E-04 -.319E-03
 -----------------------------------------------------------------------------------------------
   0.248E+03 0.171E+03 -.438E+03   -.199E-12 -.284E-13 0.000E+00   -.233E+03 -.161E+03 0.450E+03   0.410E-03 0.328E-03 -.742E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -15.32655    -10.64969     26.98465        -0.375641     -0.248439      0.850186
     -9.78978     -9.96056     25.23849        -0.366474     -0.259353      0.787031
     -9.00494     -8.78201     28.73081        -0.392704     -0.264154      0.819010
    -12.55816     -8.09287     26.98465        -0.375641     -0.248439      0.850186
    -13.34300     -9.27142     23.49232        -0.398533     -0.278349      0.821943
     -5.03785     -1.60097     23.49232        -0.398533     -0.278349      0.821943
     -9.78978     -5.53606     26.98465        -0.375641     -0.248439      0.850186
    -13.34300     -4.84692     25.23849        -0.366474     -0.259353      0.787031
     -7.02139     -7.40374     25.23849        -0.366474     -0.259353      0.787031
    -11.77332    -11.33883     28.73081        -0.392704     -0.264154      0.819010
     -7.80623     -4.15778     23.49232        -0.398533     -0.278349      0.821943
    -12.55816     -3.66837     28.73081        -0.392704     -0.264154      0.819010
    -10.57462     -6.71460     23.49232        -0.398533     -0.278349      0.821943
    -10.57462     -2.29010     25.23849        -0.366474     -0.259353      0.787031
    -15.32655     -6.22519     28.73081        -0.392704     -0.264154      0.819010
     -7.02139     -2.97924     26.98465        -0.375641     -0.248439      0.850186
    -11.08492     -2.64469     26.13695         0.057219      0.034563     -1.040386
    -15.83685    -11.00428     27.88311         0.024414      0.017560     -0.947334
    -13.06847     -8.44746     27.88311         0.024414      0.017560     -0.947334
    -13.85331     -9.62601     24.39079         0.061909      0.034572     -1.009009
    -11.08492     -7.06919     24.39079         0.061909      0.034572     -1.009009
     -7.53170     -3.33382     27.88311         0.024414      0.017560     -0.947334
    -10.30008    -10.31514     26.13695         0.057219      0.034563     -1.040386
     -5.54815     -1.95555     24.39079         0.061909      0.034572     -1.009009
    -10.30008     -5.89064     27.88311         0.024414      0.017560     -0.947334
     -8.31654     -4.51237     24.39079         0.061909      0.034572     -1.009009
    -13.06847     -4.02296     29.62928         0.013205     -0.001447     -0.795145
    -13.85331     -5.20151     26.13695         0.057219      0.034563     -1.040386
    -12.28363    -11.69341     29.62928         0.013205     -0.001447     -0.795145
    -15.83685     -6.57978     29.62928         0.013205     -0.001447     -0.795145
     -9.51524     -9.13660     29.62928         0.013205     -0.001447     -0.795145
     -7.53170     -7.75832     26.13695         0.057219      0.034563     -1.040386
    -11.23149    -10.96233     27.77683         0.197703      0.143164      0.395777
     -8.46310     -8.40551     27.77683         0.197703      0.143164      0.395777
    -12.01633     -3.29188     27.77683         0.197703      0.143164      0.395777
     -4.49601     -1.22447     22.53834         0.507313      0.361721     -0.225500
    -12.01633     -7.71638     26.03066         0.200957      0.137929      0.400478
    -14.78471    -10.27319     26.03066         0.200957      0.137929      0.400478
     -9.24794     -5.15956     26.03066         0.200957      0.137929      0.400478
     -7.26440     -3.78129     22.53834         0.507313      0.361721     -0.225500
     -6.47956     -7.02724     24.28450         0.470632      0.322233     -0.057051
     -9.24794     -9.58406     24.28450         0.470632      0.322233     -0.057051
    -10.03278     -1.91360     24.28450         0.470632      0.322233     -0.057051
    -12.80117     -4.47042     24.28450         0.470632      0.322233     -0.057051
    -10.03278     -6.33811     22.53834         0.507313      0.361721     -0.225500
    -12.80117     -8.89492     22.53834         0.507313      0.361721     -0.225500
    -14.78471     -5.84869     27.77683         0.197703      0.143164      0.395777
     -6.47956     -2.60274     26.03066         0.200957      0.137929      0.400478
 -----------------------------------------------------------------------------------
    total drift:                               14.996841     10.420592     12.629687


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -313.90906090 eV

  energy  without entropy=     -313.90906090  energy(sigma->0) =     -313.90906090
 


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


    POTLOK:  cpu time      0.5661: real time      0.5700


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


 writing wavefunctions
     LOOP+:  cpu time   1348.2084: real time   1361.9035
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -5.575920;  160.000000 electrons
         Band energy:-0.208710E+04;  BLOECHL correction:   -0.002700

 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):     1453.312
                            User time (sec):     1371.208
                          System time (sec):       82.104
                         Elapsed time (sec):     1472.386
  
                   Maximum memory used (kb):      789124.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       318945
                          Major page faults:          104
                 Voluntary context switches:         2058
