 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  15:52:20
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.02
   PREC = Accurate
   ISMEAR = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0010 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0018 (will be added to EATOM!!)
 
 
 POSCAR:  C  H  N
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.285  0.000  0.015-  18 1.09  46 1.16
   2  0.629  0.000  0.015-  23 1.09  33 1.16
   3  0.658  0.500  0.515-  31 1.09  34 1.16
   4  0.543  0.500  0.515-  19 1.09  37 1.16
   5  0.514  0.000  0.015-  20 1.09  38 1.16
   6  0.486  0.500  0.515-  24 1.09  36 1.16
   7  0.457  0.000  0.015-  25 1.09  40 1.16
   8  0.572  0.000  0.015-  28 1.09  47 1.16
   9  0.428  0.500  0.515-  32 1.09  41 1.16
  10  0.400  0.000  0.015-  29 1.09  42 1.16
  11  0.686  0.000  0.015-  26 1.09  39 1.16
  12  0.600  0.500  0.515-  27 1.09  35 1.16
  13  0.314  0.500  0.515-  21 1.09  45 1.16
  14  0.371  0.500  0.515-  17 1.09  43 1.16
  15  0.342  0.000  0.015-  30 1.09  44 1.16
  16  0.715  0.500  0.515-  22 1.09  48 1.16
  17  0.371  0.500  0.772-  14 1.09
  18  0.285  0.000  0.272-   1 1.09
  19  0.543  0.500  0.772-   4 1.09
  20  0.514  0.000  0.272-   5 1.09
  21  0.314  0.500  0.772-  13 1.09
  22  0.715  0.500  0.772-  16 1.09
  23  0.629  0.000  0.272-   2 1.09
  24  0.486  0.500  0.772-   6 1.09
  25  0.457  0.000  0.272-   7 1.09
  26  0.686  0.000  0.272-  11 1.09
  27  0.600  0.500  0.772-  12 1.09
  28  0.572  0.000  0.272-   8 1.09
  29  0.400  0.000  0.272-  10 1.09
  30  0.342  0.000  0.272-  15 1.09
  31  0.658  0.500  0.772-   3 1.09
  32  0.428  0.500  0.772-   9 1.09
  33  0.629  0.000  0.741-   2 1.16
  34  0.658  0.500  0.241-   3 1.16
  35  0.600  0.500  0.241-  12 1.16
  36  0.486  0.500  0.241-   6 1.16
  37  0.543  0.500  0.241-   4 1.16
  38  0.514  0.000  0.741-   5 1.16
  39  0.686  0.000  0.741-  11 1.16
  40  0.457  0.000  0.741-   7 1.16
  41  0.428  0.500  0.241-   9 1.16
  42  0.400  0.000  0.741-  10 1.16
  43  0.371  0.500  0.241-  14 1.16
  44  0.342  0.000  0.741-  15 1.16
  45  0.314  0.500  0.241-  13 1.16
  46  0.285  0.000  0.741-   1 1.16
  47  0.572  0.000  0.741-   8 1.16
  48  0.715  0.500  0.241-  16 1.16
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.2462230307
 B/A-ratio  =     1.1201965825
 C/A-ratio  =    16.5181444682
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   0.0000000000,  -4.2462230307)
 A2 = (   0.0000000000,   4.7566045276,   0.0000000000)
 A3 = (  70.1397254656,   0.0000000000,   0.0000000000)


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

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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


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

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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    1416.6544

  direct lattice vectors                    reciprocal lattice vectors
    70.139725466  0.000000000  0.000000000     0.014257256  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    70.139725466  4.756604528  4.246223031     0.014257256  0.210234001  0.235503409

  position of ions in fractional coordinates (direct lattice)
     0.285145114  0.000000000  0.014532289
     0.628912932  0.000000000  0.014532289
     0.657560250  0.500000000  0.514532289
     0.542970977  0.500000000  0.514532289
     0.514323659  0.000000000  0.014532289
     0.485676341  0.500000000  0.514532289
     0.457029023  0.000000000  0.014532289
     0.571618295  0.000000000  0.014532289
     0.428381705  0.500000000  0.514532289
     0.399734386  0.000000000  0.014532289
     0.686207568  0.000000000  0.014532289
     0.600265614  0.500000000  0.514532289
     0.313792432  0.500000000  0.514532289
     0.371087068  0.500000000  0.514532289
     0.342439750  0.000000000  0.014532289
     0.714854886  0.500000000  0.514532289
     0.371087068  0.500000000  0.771801134
     0.285145114  0.000000000  0.271801134
     0.542970977  0.500000000  0.771801134
     0.514323659  0.000000000  0.271801134
     0.313792432  0.500000000  0.771801134
     0.714854886  0.500000000  0.771801134
     0.628912932  0.000000000  0.271801134
     0.485676341  0.500000000  0.771801134
     0.457029023  0.000000000  0.271801134
     0.686207568  0.000000000  0.271801134
     0.600265614  0.500000000  0.771801134
     0.571618295  0.000000000  0.271801134
     0.399734386  0.000000000  0.271801134
     0.342439750  0.000000000  0.271801134
     0.657560250  0.500000000  0.771801134
     0.428381705  0.500000000  0.771801134
     0.628912932  0.000000000  0.741366530
     0.657560250  0.500000000  0.241366530
     0.600265614  0.500000000  0.241366530
     0.485676341  0.500000000  0.241366530
     0.542970977  0.500000000  0.241366530
     0.514323659  0.000000000  0.741366530
     0.686207568  0.000000000  0.741366530
     0.457029023  0.000000000  0.741366530
     0.428381705  0.500000000  0.241366530
     0.399734386  0.000000000  0.741366530
     0.371087068  0.500000000  0.241366530
     0.342439750  0.000000000  0.741366530
     0.313792432  0.500000000  0.241366530
     0.285145114  0.000000000  0.741366530
     0.571618295  0.000000000  0.741366530
     0.714854886  0.500000000  0.241366530

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.014257256  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.047100682     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.014257256  0.042046800  0.047100682

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.000000  0.200000  0.200000      4.000000
  0.000000  0.400000  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.000000  0.200000  0.400000      4.000000
  0.000000  0.400000  0.400000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.042047  0.000000      2.000000
  0.000000  0.084094  0.000000      2.000000
  0.000000  0.000000  0.047101      2.000000
  0.000000  0.042047  0.047101      4.000000
  0.000000  0.084094  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.000000  0.042047  0.094201      4.000000
  0.000000  0.084094  0.094201      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   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=  12211
   dimension x,y,z NGX =   686 NGY =   48 NGZ =   42
   dimension x,y,z NGXF=  1372 NGYF=   96 NGZF=   84
   support grid    NGXF=  1372 NGYF=   96 NGZF=   84
   ions per type =              16  16  16
   NGX,Y,Z   is equivalent  to a cutoff of  16.26, 16.78, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.52, 33.55, 32.89 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. 171.57 11.64 10.39*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=  -0.112E-24a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.02  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.               =      29.51       199.17
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.791335  1.495406  8.520112  0.626211
  Thomas-Fermi vector in A             =   1.896854
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           28
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :      900.00
  volume of cell :     1416.65
      direct lattice vectors                 reciprocal lattice vectors
    70.139725466  0.000000000  0.000000000     0.014257256  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    70.139725466  4.756604528  4.246223031     0.014257256  0.210234001  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1416.65
      direct lattice vectors                 reciprocal lattice vectors
    70.139725466  0.000000000  0.000000000     0.014257256  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  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
   0.00000000  0.04204680  0.00000000       0.080
   0.00000000  0.08409360  0.00000000       0.080
   0.00000000  0.00000000  0.04710068       0.080
   0.00000000  0.04204680  0.04710068       0.160
   0.00000000  0.08409360  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.00000000  0.04204680  0.09420136       0.160
   0.00000000  0.08409360  0.09420136       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.00000000  0.20000000  0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.00000000  0.00000000  0.20000000       0.080
   0.00000000  0.20000000  0.20000000       0.160
   0.00000000  0.40000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.00000000  0.20000000  0.40000000       0.160
   0.00000000  0.40000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.28514511  0.00000000  0.01453229
   0.62891293  0.00000000  0.01453229
   0.65756025  0.50000000  0.51453229
   0.54297098  0.50000000  0.51453229
   0.51432366  0.00000000  0.01453229
   0.48567634  0.50000000  0.51453229
   0.45702902  0.00000000  0.01453229
   0.57161830  0.00000000  0.01453229
   0.42838170  0.50000000  0.51453229
   0.39973439  0.00000000  0.01453229
   0.68620757  0.00000000  0.01453229
   0.60026561  0.50000000  0.51453229
   0.31379243  0.50000000  0.51453229
   0.37108707  0.50000000  0.51453229
   0.34243975  0.00000000  0.01453229
   0.71485489  0.50000000  0.51453229
   0.37108707  0.50000000  0.77180113
   0.28514511  0.00000000  0.27180113
   0.54297098  0.50000000  0.77180113
   0.51432366  0.00000000  0.27180113
   0.31379243  0.50000000  0.77180113
   0.71485489  0.50000000  0.77180113
   0.62891293  0.00000000  0.27180113
   0.48567634  0.50000000  0.77180113
   0.45702902  0.00000000  0.27180113
   0.68620757  0.00000000  0.27180113
   0.60026561  0.50000000  0.77180113
   0.57161830  0.00000000  0.27180113
   0.39973439  0.00000000  0.27180113
   0.34243975  0.00000000  0.27180113
   0.65756025  0.50000000  0.77180113
   0.42838170  0.50000000  0.77180113
   0.62891293  0.00000000  0.74136653
   0.65756025  0.50000000  0.24136653
   0.60026561  0.50000000  0.24136653
   0.48567634  0.50000000  0.24136653
   0.54297098  0.50000000  0.24136653
   0.51432366  0.00000000  0.74136653
   0.68620757  0.00000000  0.74136653
   0.45702902  0.00000000  0.74136653
   0.42838170  0.50000000  0.24136653
   0.39973439  0.00000000  0.74136653
   0.37108707  0.50000000  0.24136653
   0.34243975  0.00000000  0.74136653
   0.31379243  0.50000000  0.24136653
   0.28514511  0.00000000  0.74136653
   0.57161830  0.00000000  0.74136653
   0.71485489  0.50000000  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
  20.00000000  0.00000000  0.06170734
  44.11178037  0.00000000  0.06170734
  46.12109540  2.37830226  2.18481886
  38.08383528  2.37830226  2.18481886
  36.07452025  0.00000000  0.06170734
  34.06520522  2.37830226  2.18481886
  32.05589019  0.00000000  0.06170734
  40.09315031  0.00000000  0.06170734
  30.04657516  2.37830226  2.18481886
  28.03726012  0.00000000  0.06170734
  48.13041043  0.00000000  0.06170734
  42.10246534  2.37830226  2.18481886
  22.00931503  2.37830226  2.18481886
  26.02794509  2.37830226  2.18481886
  24.01863006  0.00000000  0.06170734
  50.13972547  2.37830226  2.18481886
  26.02794509  2.37830226  3.27723975
  20.00000000  0.00000000  1.15412824
  38.08383528  2.37830226  3.27723975
  36.07452025  0.00000000  1.15412824
  22.00931503  2.37830226  3.27723975
  50.13972547  2.37830226  3.27723975
  44.11178037  0.00000000  1.15412824
  34.06520522  2.37830226  3.27723975
  32.05589019  0.00000000  1.15412824
  48.13041043  0.00000000  1.15412824
  42.10246534  2.37830226  3.27723975
  40.09315031  0.00000000  1.15412824
  28.03726012  0.00000000  1.15412824
  24.01863006  0.00000000  1.15412824
  46.12109540  2.37830226  3.27723975
  30.04657516  2.37830226  3.27723975
  44.11178037  0.00000000  3.14800763
  46.12109540  2.37830226  1.02489612
  42.10246534  2.37830226  1.02489612
  34.06520522  2.37830226  1.02489612
  38.08383528  2.37830226  1.02489612
  36.07452025  0.00000000  3.14800763
  48.13041043  0.00000000  3.14800763
  32.05589019  0.00000000  3.14800763
  30.04657516  2.37830226  1.02489612
  28.03726012  0.00000000  3.14800763
  26.02794509  2.37830226  1.02489612
  24.01863006  0.00000000  3.14800763
  22.00931503  2.37830226  1.02489612
  20.00000000  0.00000000  3.14800763
  40.09315031  0.00000000  3.14800763
  50.13972547  2.37830226  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   87157
 k-point   2 :   0.0000 0.2000 0.0000  plane waves:   86911
 k-point   3 :   0.0000 0.4000 0.0000  plane waves:   86846
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:   87029
 k-point   5 :   0.0000 0.2000 0.2000  plane waves:   86902
 k-point   6 :   0.0000 0.4000 0.2000  plane waves:   86793
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:   86638
 k-point   8 :   0.0000 0.2000 0.4000  plane waves:   86787
 k-point   9 :   0.0000 0.4000 0.4000  plane waves:   86778

 maximum and minimum number of plane-waves per node :     22356    21368

 maximum number of plane-waves:     87157
 maximum index in each direction: 
   IXMAX=  171   IYMAX=   11   IZMAX=   10
   IXMIN= -171   IYMIN=  -12   IZMIN=  -10


 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   262235. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      54183. kBytes
   fftplans  :      34110. kBytes
   grid      :      59179. kBytes
   one-center:         36. kBytes
   wavefun   :      84727. kBytes
 
     INWAV:  cpu time      3.4618: real time      3.4764
 Broyden mixing: mesh for mixing (old mesh)
   NGX =343   NGY = 23   NGZ = 21
  (NGX  =***   NGY  = 96   NGZ  = 84)
  gives a total of 165669 points

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


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


 Maximum index for augmentation-charges          840 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.158
 Maximum number of real-space cells 1x 6x 6
 Maximum number of reciprocal cells15x 1x 1

    FEWALD:  cpu time      0.0030: real time      0.0030


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




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


    POTLOK:  cpu time      0.4716: real time      0.4747
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     20.9443: real time     21.1020
       DOS:  cpu time      0.0034: real time      0.0035
    CHARGE:  cpu time      1.1875: real time      1.1997
    MIXING:  cpu time      0.0220: real time      0.0221
    --------------------------------------------
      LOOP:  cpu time     22.6334: real time     22.8069

 eigenvalue-minimisations  :  2172
 total energy-change (2. order) :-0.3489924E+03  (-0.1109987E+02)
 number of electron     160.0000003 magnetization 
 augmentation part        5.4621421 magnetization 

 Broyden mixing:
  rms(total) = 0.33260E+01    rms(broyden)= 0.33260E+01
  rms(prec ) = 0.33449E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199053.49833827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       541.93851110
  PAW double counting   =      5049.42088685    -5077.72916980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2306.18381334
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -348.99244708 eV

  energy without entropy =     -348.99244708  energy(sigma->0) =     -348.99244708


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




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


    POTLOK:  cpu time      0.4775: real time      0.4808
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     20.6532: real time     20.8465
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1859: real time      1.1939
    MIXING:  cpu time      0.0210: real time      0.0210
    --------------------------------------------
      LOOP:  cpu time     22.3417: real time     22.5463

 eigenvalue-minimisations  :  2140
 total energy-change (2. order) : 0.2420355E+02  (-0.4744388E+01)
 number of electron     160.0000002 magnetization 
 augmentation part        4.9539014 magnetization 

 Broyden mixing:
  rms(total) = 0.18161E+01    rms(broyden)= 0.18161E+01
  rms(prec ) = 0.18226E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4469
  1.4469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199307.38328590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       558.51846584
  PAW double counting   =      8006.47953216    -8037.89336599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2041.56971835
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -324.78889586 eV

  energy without entropy =     -324.78889586  energy(sigma->0) =     -324.78889586


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




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


    POTLOK:  cpu time      0.4719: real time      0.4751
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     21.2007: real time     21.3629
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1859: real time      1.1937
    MIXING:  cpu time      0.0201: real time      0.0202
    --------------------------------------------
      LOOP:  cpu time     22.8830: real time     23.0563

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) : 0.4690886E+01  (-0.1570998E+01)
 number of electron     160.0000002 magnetization 
 augmentation part        4.9139363 magnetization 

 Broyden mixing:
  rms(total) = 0.80582E+00    rms(broyden)= 0.80582E+00
  rms(prec ) = 0.80738E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5156
  0.9730  2.0583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199438.20930839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.42856886
  PAW double counting   =     11471.94003984   -11505.13020171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1913.18658517
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -320.09801019 eV

  energy without entropy =     -320.09801019  energy(sigma->0) =     -320.09801019


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




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


    POTLOK:  cpu time      0.4724: real time      0.4753
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     22.5562: real time     22.7261
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.1873: real time      1.1952
    MIXING:  cpu time      0.0207: real time      0.0209
    --------------------------------------------
      LOOP:  cpu time     24.2407: real time     24.4215

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) : 0.1471069E+00  (-0.2357837E+00)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7349935 magnetization 

 Broyden mixing:
  rms(total) = 0.25387E+00    rms(broyden)= 0.25387E+00
  rms(prec ) = 0.25466E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4712
  2.1134  0.8779  1.4225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199484.32045400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.80391473
  PAW double counting   =     13832.96756101   -13866.79807483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1869.66332661
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.95090332 eV

  energy without entropy =     -319.95090332  energy(sigma->0) =     -319.95090332


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




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


    POTLOK:  cpu time      0.4710: real time      0.4738
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     21.5057: real time     21.6700
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.1843: real time      1.1920
    MIXING:  cpu time      0.0258: real time      0.0259
    --------------------------------------------
      LOOP:  cpu time     23.1911: real time     23.3661

 eigenvalue-minimisations  :  2260
 total energy-change (2. order) : 0.4168696E-01  (-0.2489608E-01)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7275525 magnetization 

 Broyden mixing:
  rms(total) = 0.76154E-01    rms(broyden)= 0.76154E-01
  rms(prec ) = 0.76656E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4774
  2.2826  0.9836  1.0623  1.5812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199476.66424149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.38496872
  PAW double counting   =     14328.61047902   -14362.14249397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1877.15740502
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90921636 eV

  energy without entropy =     -319.90921636  energy(sigma->0) =     -319.90921636


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




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


    POTLOK:  cpu time      0.4684: real time      0.4824
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     24.2754: real time     24.4616
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      1.1836: real time      1.1921
    MIXING:  cpu time      0.0217: real time      0.0218
    --------------------------------------------
      LOOP:  cpu time     25.9539: real time     26.1627

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.2259648E-02  (-0.2783575E-02)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7432202 magnetization 

 Broyden mixing:
  rms(total) = 0.30369E-01    rms(broyden)= 0.30369E-01
  rms(prec ) = 0.31077E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4271
  2.2470  1.5746  1.5746  0.8697  0.8697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199478.42309254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.46132675
  PAW double counting   =     14490.26693983   -14523.68422225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1875.59190417
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91147601 eV

  energy without entropy =     -319.91147601  energy(sigma->0) =     -319.91147601


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




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


    POTLOK:  cpu time      0.4738: real time      0.4773
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     22.9986: real time     23.1723
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.1854: real time      1.1935
    MIXING:  cpu time      0.0218: real time      0.0220
    --------------------------------------------
      LOOP:  cpu time     24.6838: real time     24.8693

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) : 0.1195003E-03  (-0.2240560E-03)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7400186 magnetization 

 Broyden mixing:
  rms(total) = 0.16201E-01    rms(broyden)= 0.16201E-01
  rms(prec ) = 0.17278E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5625
  2.6296  2.3230  1.4843  0.9218  0.9218  1.0946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199481.53202411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57184023
  PAW double counting   =     14466.64695863   -14500.04503345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1872.61257418
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91135651 eV

  energy without entropy =     -319.91135651  energy(sigma->0) =     -319.91135651


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




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


    POTLOK:  cpu time      0.4713: real time      0.4755
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     23.1158: real time     23.3197
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      1.1904: real time      1.1984
    MIXING:  cpu time      0.0230: real time      0.0231
    --------------------------------------------
      LOOP:  cpu time     24.8068: real time     25.0229

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) : 0.6632075E-03  (-0.9264692E-04)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7390777 magnetization 

 Broyden mixing:
  rms(total) = 0.41304E-02    rms(broyden)= 0.41304E-02
  rms(prec ) = 0.68333E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5045
  2.6501  2.3199  1.4202  1.4202  0.9235  0.9235  0.8740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199485.13719721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.64157417
  PAW double counting   =     14457.17618050   -14490.53447964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1869.11624750
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91069330 eV

  energy without entropy =     -319.91069330  energy(sigma->0) =     -319.91069330


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




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


    POTLOK:  cpu time      0.4746: real time      0.4780
    SETDIJ:  cpu time      0.0036: real time      0.0037
     EDDAV:  cpu time     23.4059: real time     23.6048
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.1809: real time      1.1905
    MIXING:  cpu time      0.0225: real time      0.0227
    --------------------------------------------
      LOOP:  cpu time     25.0883: real time     25.3003

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) : 0.3896327E-03  (-0.3035721E-04)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7396200 magnetization 

 Broyden mixing:
  rms(total) = 0.36245E-02    rms(broyden)= 0.36244E-02
  rms(prec ) = 0.63613E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4414
  2.6750  2.3717  1.5505  1.5505  0.9183  0.9183  0.8724  0.6742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199486.52132328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.64127971
  PAW double counting   =     14456.91858597   -14490.27737805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1867.73094438
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91030367 eV

  energy without entropy =     -319.91030367  energy(sigma->0) =     -319.91030367


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




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


    POTLOK:  cpu time      0.4731: real time      0.4766
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     24.2875: real time     24.4689
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1889: real time      1.1978
    MIXING:  cpu time      0.0231: real time      0.0232
    --------------------------------------------
      LOOP:  cpu time     25.9767: real time     26.1705

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) : 0.6194117E-03  (-0.6968873E-05)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7396694 magnetization 

 Broyden mixing:
  rms(total) = 0.27738E-02    rms(broyden)= 0.27738E-02
  rms(prec ) = 0.56745E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6144
  3.4607  2.5432  2.2709  1.3485  1.3485  0.9443  0.9443  0.8348  0.8348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199488.90745288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.65213398
  PAW double counting   =     14452.38676209   -14485.74825157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1865.35235225
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90968426 eV

  energy without entropy =     -319.90968426  energy(sigma->0) =     -319.90968426


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




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


    POTLOK:  cpu time      0.4775: real time      0.4807
    SETDIJ:  cpu time      0.0032: real time      0.0033
     EDDAV:  cpu time     23.3870: real time     23.5829
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      1.1819: real time      1.1965
    MIXING:  cpu time      0.0227: real time      0.0228
    --------------------------------------------
      LOOP:  cpu time     25.0739: real time     25.2878

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) : 0.1445263E-02  (-0.5555858E-04)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7394242 magnetization 

 Broyden mixing:
  rms(total) = 0.30889E-02    rms(broyden)= 0.30889E-02
  rms(prec ) = 0.52599E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6217
  3.8773  2.5852  2.3090  1.4768  1.4768  0.9025  0.9142  0.9142  0.8804  0.8804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199495.62428934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.68072810
  PAW double counting   =     14447.47370882   -14480.84205461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1858.65580834
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90823899 eV

  energy without entropy =     -319.90823899  energy(sigma->0) =     -319.90823899


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




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


    POTLOK:  cpu time      0.4759: real time      0.4792
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     23.4358: real time     23.6200
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      1.1852: real time      1.1937
    MIXING:  cpu time      0.0236: real time      0.0237
    --------------------------------------------
      LOOP:  cpu time     25.1249: real time     25.3209

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.7823342E-03  (-0.6547250E-04)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7391036 magnetization 

 Broyden mixing:
  rms(total) = 0.21855E-02    rms(broyden)= 0.21855E-02
  rms(prec ) = 0.43447E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8193
  5.8668  2.6410  2.3422  1.9724  1.4663  1.0742  1.0742  0.9319  0.9319  0.8557
  0.8557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199500.76707014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.68527973
  PAW double counting   =     14449.81821255   -14483.18592117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1853.51743399
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90745666 eV

  energy without entropy =     -319.90745666  energy(sigma->0) =     -319.90745666


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




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


    POTLOK:  cpu time      0.4775: real time      0.4807
    SETDIJ:  cpu time      0.0041: real time      0.0042
     EDDAV:  cpu time     23.6135: real time     23.8030
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      1.1843: real time      1.1938
    MIXING:  cpu time      0.0233: real time      0.0234
    --------------------------------------------
      LOOP:  cpu time     25.3043: real time     25.5067

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) : 0.1145410E-02  (-0.4847619E-04)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7391942 magnetization 

 Broyden mixing:
  rms(total) = 0.16854E-02    rms(broyden)= 0.16854E-02
  rms(prec ) = 0.36841E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0560
  8.2583  3.0551  2.5211  2.1559  1.5287  1.2579  1.2579  0.9732  0.9732  0.9626
  0.8642  0.8642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199507.10539150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.68174097
  PAW double counting   =     14451.94485808   -14485.30840791
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1847.17858727
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90631125 eV

  energy without entropy =     -319.90631125  energy(sigma->0) =     -319.90631125


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




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


    POTLOK:  cpu time      0.4782: real time      0.4817
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     23.1540: real time     23.3323
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.1873: real time      1.1954
    MIXING:  cpu time      0.0232: real time      0.0233
    --------------------------------------------
      LOOP:  cpu time     24.8470: real time     25.0369

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) : 0.4863164E-03  (-0.4710271E-04)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7392231 magnetization 

 Broyden mixing:
  rms(total) = 0.22033E-02    rms(broyden)= 0.22032E-02
  rms(prec ) = 0.36625E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9886
  8.7264  3.1336  2.5089  2.0899  1.6010  1.3011  1.3011  0.9896  0.9896  0.9897
  0.8719  0.8468  0.5025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199512.24577561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.68055801
  PAW double counting   =     14454.17362574   -14487.53479754
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1842.03891189
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90582493 eV

  energy without entropy =     -319.90582493  energy(sigma->0) =     -319.90582493


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




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


    POTLOK:  cpu time      0.4732: real time      0.4762
    SETDIJ:  cpu time      0.0033: real time      0.0034
     EDDAV:  cpu time     23.6391: real time     23.8168
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      1.1864: real time      1.1943
    MIXING:  cpu time      0.0249: real time      0.0253
    --------------------------------------------
      LOOP:  cpu time     25.3282: real time     25.5172

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) : 0.2418490E-04  (-0.1959716E-04)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7389535 magnetization 

 Broyden mixing:
  rms(total) = 0.17885E-02    rms(broyden)= 0.17885E-02
  rms(prec ) = 0.32380E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9943
  8.9465  2.8401  2.3656  1.8887  1.8887  1.6190  1.5658  1.0760  1.0760  1.0459
  0.8678  0.8678  0.9362  0.9362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199515.45000075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.68496199
  PAW double counting   =     14453.93419286   -14487.29611883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1838.83831239
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90580075 eV

  energy without entropy =     -319.90580075  energy(sigma->0) =     -319.90580075


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




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


    POTLOK:  cpu time      0.4783: real time      0.4813
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     26.9238: real time     27.1462
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      1.1868: real time      1.1969
    MIXING:  cpu time      0.0251: real time      0.0252
    --------------------------------------------
      LOOP:  cpu time     28.6182: real time     28.8539

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.2321719E-04  (-0.5059660E-05)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7390042 magnetization 

 Broyden mixing:
  rms(total) = 0.13243E-02    rms(broyden)= 0.13243E-02
  rms(prec ) = 0.28058E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2584
 12.4366  3.6629  2.6104  2.4161  1.7545  1.7545  1.4617  1.4617  0.9672  0.9672
  0.9914  0.9914  0.8451  0.8451  0.7105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199518.89896354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.68592853
  PAW double counting   =     14451.05135279   -14484.41308144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1835.39049024
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90577753 eV

  energy without entropy =     -319.90577753  energy(sigma->0) =     -319.90577753


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




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


    POTLOK:  cpu time      0.4737: real time      0.4769
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     26.8288: real time     27.0399
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1797: real time      1.1906
    MIXING:  cpu time      0.0259: real time      0.0260
    --------------------------------------------
      LOOP:  cpu time     28.5127: real time     28.7379

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.1771423E-03  (-0.1103931E-04)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7390267 magnetization 

 Broyden mixing:
  rms(total) = 0.17406E-02    rms(broyden)= 0.17406E-02
  rms(prec ) = 0.27808E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2326
 13.1470  3.5728  2.6738  2.4328  1.8068  1.8068  1.5649  1.5649  0.9456  0.9456
  0.9591  0.9591  0.8593  0.8593  0.8117  0.8117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199524.16956987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.68320190
  PAW double counting   =     14451.40598223   -14484.76570480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1830.11898622
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90560039 eV

  energy without entropy =     -319.90560039  energy(sigma->0) =     -319.90560039


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




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


    POTLOK:  cpu time      0.4763: real time      0.4799
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     22.4542: real time     22.6819
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      1.1815: real time      1.1912
    MIXING:  cpu time      0.0253: real time      0.0254
    --------------------------------------------
      LOOP:  cpu time     24.1422: real time     24.3834

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) : 0.2205356E-04  (-0.2359512E-04)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7390953 magnetization 

 Broyden mixing:
  rms(total) = 0.13220E-02    rms(broyden)= 0.13220E-02
  rms(prec ) = 0.23917E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2411
 14.0282  4.0585  2.7421  2.4382  1.8580  1.8580  1.7099  1.5505  0.8394  0.8394
  0.9485  0.9485  0.9720  0.9720  0.8285  0.8285  0.6791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199526.24020793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.68476799
  PAW double counting   =     14450.71977976   -14484.07972289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1828.04967164
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90557833 eV

  energy without entropy =     -319.90557833  energy(sigma->0) =     -319.90557833


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




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


    POTLOK:  cpu time      0.5082: real time      0.5122
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     26.5239: real time     26.7253
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.1847: real time      1.1924
    MIXING:  cpu time      0.0274: real time      0.0275
    --------------------------------------------
      LOOP:  cpu time     28.2482: real time     28.4615

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.6038871E-04  (-0.5366281E-05)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7390435 magnetization 

 Broyden mixing:
  rms(total) = 0.12097E-02    rms(broyden)= 0.12097E-02
  rms(prec ) = 0.20983E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5592
 17.4030  6.2962  3.0406  2.5059  2.2976  1.8014  1.8014  1.3582  1.3582  1.0451
  1.0451  0.8591  0.8591  0.9308  0.9308  0.9465  0.7935  0.7935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199531.19457407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.68930334
  PAW double counting   =     14450.06116263   -14483.42269373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1823.09819250
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90551794 eV

  energy without entropy =     -319.90551794  energy(sigma->0) =     -319.90551794


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




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


    POTLOK:  cpu time      0.4764: real time      0.4794
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     24.6156: real time     24.7990
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1885: real time      1.1962
    MIXING:  cpu time      0.0260: real time      0.0261
    --------------------------------------------
      LOOP:  cpu time     26.3104: real time     26.5046

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.1457891E-03  (-0.1118726E-04)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7389247 magnetization 

 Broyden mixing:
  rms(total) = 0.12080E-02    rms(broyden)= 0.12080E-02
  rms(prec ) = 0.19043E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5314
 17.9563  6.9641  2.9343  2.4316  2.3388  1.8609  1.8609  1.5817  1.3894  1.0895
  0.9855  0.9855  0.8894  0.8894  0.8438  0.8438  0.8461  0.8461  0.5598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199535.56794119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69502979
  PAW double counting   =     14449.68638834   -14483.04962099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1818.72870448
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90537216 eV

  energy without entropy =     -319.90537216  energy(sigma->0) =     -319.90537216


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




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


    POTLOK:  cpu time      0.4732: real time      0.4766
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     23.0966: real time     23.2814
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1767: real time      1.1875
    MIXING:  cpu time      0.0281: real time      0.0282
    --------------------------------------------
      LOOP:  cpu time     24.7785: real time     24.9777

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) : 0.2518871E-04  (-0.1267138E-04)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7388555 magnetization 

 Broyden mixing:
  rms(total) = 0.94183E-03    rms(broyden)= 0.94182E-03
  rms(prec ) = 0.15801E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5755
 19.0473  7.3428  3.0520  2.4834  2.2394  1.9303  1.9303  1.9686  1.3161  0.8553
  0.8553  1.1378  1.1378  1.0472  0.9111  0.9111  0.8620  0.8620  0.8096  0.8096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199538.37022120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69197486
  PAW double counting   =     14451.22400393   -14484.58604807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1815.92453286
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90534697 eV

  energy without entropy =     -319.90534697  energy(sigma->0) =     -319.90534697


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




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


    POTLOK:  cpu time      0.4744: real time      0.4778
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     27.9340: real time     28.1409
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      1.1903: real time      1.1988
    MIXING:  cpu time      0.0292: real time      0.0294
    --------------------------------------------
      LOOP:  cpu time     29.6325: real time     29.8514

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) : 0.1838572E-04  (-0.5931853E-05)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7389829 magnetization 

 Broyden mixing:
  rms(total) = 0.96382E-03    rms(broyden)= 0.96382E-03
  rms(prec ) = 0.13847E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8064
 22.0815  9.1855  3.6566  2.6978  2.3859  1.9804  1.9804  1.7658  1.7658  1.2849
  1.2849  0.8960  0.8960  0.9748  0.9748  0.9415  0.8595  0.8595  0.8727  0.8727
  0.7172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199542.79449233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.68862286
  PAW double counting   =     14451.76046107   -14485.12115352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1811.49824304
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90532858 eV

  energy without entropy =     -319.90532858  energy(sigma->0) =     -319.90532858


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




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


    POTLOK:  cpu time      0.4806: real time      0.4839
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     22.8727: real time     23.0834
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      1.1866: real time      1.1945
    MIXING:  cpu time      0.0285: real time      0.0286
    --------------------------------------------
      LOOP:  cpu time     24.5733: real time     24.7954

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) : 0.3824314E-04  (-0.1483929E-04)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7390287 magnetization 

 Broyden mixing:
  rms(total) = 0.10619E-02    rms(broyden)= 0.10619E-02
  rms(prec ) = 0.13275E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7758
 22.8362  9.3319  3.9738  2.8985  2.4895  2.0217  2.0217  1.7970  1.7970  1.2826
  1.2826  0.9100  0.9100  0.9828  0.9828  0.8563  0.8563  0.9473  0.8676  0.8676
  0.7030  0.4522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199545.79263337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69011909
  PAW double counting   =     14451.80169626   -14485.16244101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1808.50150768
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90529034 eV

  energy without entropy =     -319.90529034  energy(sigma->0) =     -319.90529034


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




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


    POTLOK:  cpu time      0.4752: real time      0.4786
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     22.5253: real time     22.6925
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.1796: real time      1.1872
    MIXING:  cpu time      0.0300: real time      0.0302
    --------------------------------------------
      LOOP:  cpu time     24.2141: real time     24.3925

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) :-0.1464518E-04  (-0.2033686E-04)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7389989 magnetization 

 Broyden mixing:
  rms(total) = 0.11534E-02    rms(broyden)= 0.11533E-02
  rms(prec ) = 0.13330E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7285
 23.0606  9.6272  4.3506  2.9652  2.4629  2.0298  2.0298  1.8000  1.8000  1.2849
  1.2849  0.9212  0.9212  0.9841  0.9841  0.8496  0.8496  0.9442  0.8730  0.8730
  0.7191  0.5703  0.5703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199547.59396381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69299161
  PAW double counting   =     14452.14085096   -14485.50205214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1806.70260797
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90530498 eV

  energy without entropy =     -319.90530498  energy(sigma->0) =     -319.90530498


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




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


    POTLOK:  cpu time      0.4785: real time      0.4819
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     23.7602: real time     23.9387
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1861: real time      1.1949
    MIXING:  cpu time      0.0298: real time      0.0300
    --------------------------------------------
      LOOP:  cpu time     25.4584: real time     25.6493

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.7828570E-05  (-0.9807567E-05)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7389170 magnetization 

 Broyden mixing:
  rms(total) = 0.94410E-03    rms(broyden)= 0.94407E-03
  rms(prec ) = 0.11265E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6926
 23.6073  9.7372  4.4436  2.9163  2.4737  2.0917  2.0917  1.7698  1.7698  0.8249
  0.8249  1.2978  1.2978  0.8940  0.8940  0.9749  0.9749  0.9678  0.8672  0.8672
  0.8613  0.8613  0.6980  0.6161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199548.36867565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69348242
  PAW double counting   =     14452.11412131   -14485.47556745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1805.92814981
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90531281 eV

  energy without entropy =     -319.90531281  energy(sigma->0) =     -319.90531281


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




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


    POTLOK:  cpu time      0.4763: real time      0.4798
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     22.7156: real time     22.8902
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.1833: real time      1.1915
    MIXING:  cpu time      0.0334: real time      0.0335
    --------------------------------------------
      LOOP:  cpu time     24.4128: real time     24.5991

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) :-0.1092970E-04  (-0.3038878E-05)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7389243 magnetization 

 Broyden mixing:
  rms(total) = 0.86474E-03    rms(broyden)= 0.86473E-03
  rms(prec ) = 0.10514E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6395
 23.5144  9.9566  4.3634  2.8398  2.4144  2.2494  2.2494  1.7915  1.7915  1.0617
  1.0617  1.2989  1.2989  0.9067  0.9067  0.9729  0.9729  0.9723  0.8740  0.8740
  0.8627  0.8627  0.7079  0.5915  0.5915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199548.62359028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69420495
  PAW double counting   =     14451.84893326   -14485.21037490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1805.67397315
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90532374 eV

  energy without entropy =     -319.90532374  energy(sigma->0) =     -319.90532374


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




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


    POTLOK:  cpu time      0.4778: real time      0.4807
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     18.1709: real time     18.3079
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.1857: real time      1.1933
    MIXING:  cpu time      0.0318: real time      0.0319
    --------------------------------------------
      LOOP:  cpu time     19.8700: real time     20.0177

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1478989E-04  (-0.1581046E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7388978 magnetization 

 Broyden mixing:
  rms(total) = 0.62341E-03    rms(broyden)= 0.62341E-03
  rms(prec ) = 0.85050E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2059
 32.0650 13.5478  6.6014  3.2389  2.8434  2.3565  1.8685  1.8685  1.9507  1.9507
  1.0963  1.0963  1.2582  1.2582  0.8217  0.8217  1.0417  1.0417  0.9379  0.9379
  0.8371  0.7662  0.7968  0.7968  0.7770  0.7770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199548.88247859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69538420
  PAW double counting   =     14451.23238193   -14484.59406571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1805.41603674
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90533853 eV

  energy without entropy =     -319.90533853  energy(sigma->0) =     -319.90533853


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




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


    POTLOK:  cpu time      0.4722: real time      0.4751
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     24.6033: real time     24.7956
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1849: real time      1.1944
    MIXING:  cpu time      0.0327: real time      0.0329
    --------------------------------------------
      LOOP:  cpu time     26.2970: real time     26.5019

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.2251246E-04  (-0.8887640E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7388904 magnetization 

 Broyden mixing:
  rms(total) = 0.61755E-03    rms(broyden)= 0.61755E-03
  rms(prec ) = 0.80035E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3315
 36.2429 14.3215  7.1466  3.1528  2.5959  2.4374  2.4374  2.2843  1.8375  1.8375
  0.9135  0.9135  1.3052  1.2161  0.9031  0.9031  0.9994  0.9994  0.9509  0.9509
  0.8612  0.8612  0.8465  0.8465  0.7048  0.7410  0.7410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199550.28819616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69385488
  PAW double counting   =     14450.85917851   -14484.22008509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1804.00958957
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90536104 eV

  energy without entropy =     -319.90536104  energy(sigma->0) =     -319.90536104


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




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


    POTLOK:  cpu time      0.4679: real time      0.4718
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     22.0526: real time     22.2309
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      1.1860: real time      1.1959
    MIXING:  cpu time      0.0357: real time      0.0359
    --------------------------------------------
      LOOP:  cpu time     23.7480: real time     23.9402

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) :-0.9884099E-05  (-0.1424409E-05)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7389208 magnetization 

 Broyden mixing:
  rms(total) = 0.53532E-03    rms(broyden)= 0.53532E-03
  rms(prec ) = 0.72475E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2818
 36.9383 14.4883  7.2856  3.1679  2.6004  2.6004  2.6041  2.2371  1.8515  1.8515
  0.9154  0.9154  1.3869  0.9239  0.9239  1.1218  0.9858  0.9858  0.9805  0.9805
  0.8579  0.8579  0.8566  0.8566  0.7414  0.7414  0.6608  0.5723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199550.60995076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69384118
  PAW double counting   =     14451.10954791   -14484.47082388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1803.68746176
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90537093 eV

  energy without entropy =     -319.90537093  energy(sigma->0) =     -319.90537093


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




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


    POTLOK:  cpu time      0.4703: real time      0.4746
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     23.1351: real time     23.3095
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1883: real time      1.1968
    MIXING:  cpu time      0.0349: real time      0.0351
    --------------------------------------------
      LOOP:  cpu time     24.8324: real time     25.0197

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) :-0.2255056E-04  (-0.1230561E-05)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7389086 magnetization 

 Broyden mixing:
  rms(total) = 0.51597E-03    rms(broyden)= 0.51597E-03
  rms(prec ) = 0.69544E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4114
 40.6828 15.3650  7.5456  3.5615  2.9404  2.2600  2.2600  2.2570  1.7620  1.7620
  1.9447  1.0395  1.0395  1.4172  1.1289  1.0081  1.0081  0.8137  0.8137  0.9484
  0.9484  0.7954  0.7954  0.8949  0.8582  0.8582  0.7731  0.7731  0.6744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199550.76544345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69446432
  PAW double counting   =     14451.38221878   -14484.74371885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1803.53239066
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90539348 eV

  energy without entropy =     -319.90539348  energy(sigma->0) =     -319.90539348


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




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


    POTLOK:  cpu time      0.4680: real time      0.4715
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     17.0881: real time     17.2195
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1856: real time      1.1945
    MIXING:  cpu time      0.0384: real time      0.0386
    --------------------------------------------
      LOOP:  cpu time     18.7858: real time     18.9296

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2178704E-04  (-0.5478488E-07)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7388963 magnetization 

 Broyden mixing:
  rms(total) = 0.41241E-03    rms(broyden)= 0.41241E-03
  rms(prec ) = 0.60330E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5818
 45.1900 16.5125  7.9700  4.5184  3.0359  2.4930  2.2065  2.1346  2.1346  1.8544
  1.8544  1.0227  1.0227  1.4270  1.1437  1.0351  1.0351  0.8654  0.8654  0.9586
  0.9419  0.9419  0.8510  0.8510  0.8180  0.8180  0.7758  0.7758  0.7002  0.7002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199551.02993921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69480163
  PAW double counting   =     14451.15268718   -14484.51410855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1803.26833269
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90541527 eV

  energy without entropy =     -319.90541527  energy(sigma->0) =     -319.90541527


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




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


    POTLOK:  cpu time      0.4795: real time      0.4830
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     18.2630: real time     18.4143
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1885: real time      1.1969
    MIXING:  cpu time      0.0391: real time      0.0393
    --------------------------------------------
      LOOP:  cpu time     19.9740: real time     20.1373

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1893750E-04  (-0.1039408E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7389069 magnetization 

 Broyden mixing:
  rms(total) = 0.50653E-03    rms(broyden)= 0.50653E-03
  rms(prec ) = 0.65446E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5430
 46.0017 16.6013  8.0141  4.5955  3.0460  2.5097  2.2648  2.2648  2.1805  1.8064
  1.8064  1.4951  1.0112  1.0112  1.1371  1.1371  1.0975  1.0975  0.8756  0.8756
  0.8767  0.8767  0.9316  0.9316  0.7834  0.7834  0.8179  0.8179  0.7590  0.7590
  0.6651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199551.35369094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69402272
  PAW double counting   =     14451.12757494   -14484.48887179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1802.94394551
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90543420 eV

  energy without entropy =     -319.90543420  energy(sigma->0) =     -319.90543420


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




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


    POTLOK:  cpu time      0.4733: real time      0.4767
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     24.3844: real time     24.5681
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1857: real time      1.1932
    MIXING:  cpu time      0.0381: real time      0.0387
    --------------------------------------------
      LOOP:  cpu time     26.0868: real time     26.2822

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.2102730E-04  (-0.7518561E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7389486 magnetization 

 Broyden mixing:
  rms(total) = 0.81510E-03    rms(broyden)= 0.81510E-03
  rms(prec ) = 0.90272E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4956
 46.6828 16.7120  8.1541  4.7599  3.0937  2.5083  2.2705  2.2705  2.1835  1.8042
  1.8042  1.4948  1.0162  1.0162  1.2251  1.2251  0.9716  0.9716  1.0749  1.0749
  0.8155  0.8155  0.9411  0.9411  0.8111  0.8111  0.8177  0.8177  0.7078  0.7078
  0.6795  0.6795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199551.82472828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69295180
  PAW double counting   =     14451.23836801   -14484.59952665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1802.47199649
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90545523 eV

  energy without entropy =     -319.90545523  energy(sigma->0) =     -319.90545523


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




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


    POTLOK:  cpu time      0.4692: real time      0.4721
    SETDIJ:  cpu time      0.0033: real time      0.0034
     EDDAV:  cpu time     21.6278: real time     21.7909
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      1.1861: real time      1.1948
    MIXING:  cpu time      0.0422: real time      0.0424
    --------------------------------------------
      LOOP:  cpu time     23.3297: real time     23.5048

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) :-0.1546309E-04  (-0.3807945E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7389414 magnetization 

 Broyden mixing:
  rms(total) = 0.63936E-03    rms(broyden)= 0.63936E-03
  rms(prec ) = 0.72681E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5412
 47.9459 17.1485  8.4142  5.1991  3.1224  2.7542  2.7542  2.4688  2.1923  1.8491
  1.8491  1.8062  1.0111  1.0111  1.3499  1.2832  1.2832  1.0100  1.0100  0.8377
  0.8377  0.9436  0.9436  0.9280  0.8027  0.8027  0.7507  0.7507  0.8136  0.8136
  0.7585  0.7585  0.6556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199552.37149513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69361683
  PAW double counting   =     14451.19169739   -14484.55306655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1801.92569961
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90547069 eV

  energy without entropy =     -319.90547069  energy(sigma->0) =     -319.90547069


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




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


    POTLOK:  cpu time      0.4730: real time      0.4766
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     22.3206: real time     22.5034
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      1.1797: real time      1.1991
    MIXING:  cpu time      0.0413: real time      0.0416
    --------------------------------------------
      LOOP:  cpu time     24.0195: real time     24.2256

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) :-0.1164273E-05  (-0.3786872E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7389276 magnetization 

 Broyden mixing:
  rms(total) = 0.65724E-03    rms(broyden)= 0.65724E-03
  rms(prec ) = 0.71843E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5754
 49.5509 17.7099  9.0496  5.9185  3.0037  2.7993  2.7993  2.4086  2.4086  1.8743
  1.8743  1.9591  1.4835  1.0081  1.0081  1.1721  1.1721  0.9852  0.9852  0.8433
  0.8433  0.8319  0.8319  0.9833  0.9366  0.9366  0.8189  0.8189  0.8108  0.8108
  0.7413  0.7413  0.7712  0.6726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199553.33171031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69418851
  PAW double counting   =     14450.96858450   -14484.33003296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1800.96597797
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90547186 eV

  energy without entropy =     -319.90547186  energy(sigma->0) =     -319.90547186


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




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


    POTLOK:  cpu time      0.4704: real time      0.4736
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     22.9940: real time     23.1647
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1879: real time      1.1958
    MIXING:  cpu time      0.0430: real time      0.0435
    --------------------------------------------
      LOOP:  cpu time     24.6993: real time     24.8817

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) : 0.3354362E-05  (-0.1192267E-05)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7389004 magnetization 

 Broyden mixing:
  rms(total) = 0.10165E-02    rms(broyden)= 0.10165E-02
  rms(prec ) = 0.10550E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4752
 49.5989 17.7081  9.0540  5.9106  3.0059  2.8022  2.8022  2.3999  2.3999  1.8759
  1.8759  1.9404  1.4824  1.0081  1.0081  0.0439  1.1740  1.1740  0.9872  0.9872
  0.8436  0.8436  0.8318  0.8318  0.9888  0.9335  0.9335  0.8206  0.8206  0.7418
  0.7418  0.8063  0.8063  0.7767  0.6734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199553.73263513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69435072
  PAW double counting   =     14451.06681592   -14484.42822324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1800.56525314
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90546850 eV

  energy without entropy =     -319.90546850  energy(sigma->0) =     -319.90546850


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




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


    POTLOK:  cpu time      0.4717: real time      0.4749
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     17.6337: real time     17.7668
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time     18.1092: real time     18.2456

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.2371253E-06  (-0.1641512E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7389004 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199553.73181272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69433880
  PAW double counting   =     14451.06360090   -14484.42500254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1800.56606955
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90546874 eV

  energy without entropy =     -319.90546874  energy(sigma->0) =     -319.90546874


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




 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 -58.5267       2 -58.5367       3 -58.5402       4 -58.5303       5 -58.5290
       6 -58.5290       7 -58.5303       8 -58.5322       9 -58.5322      10 -58.5340
      11 -58.5459      12 -58.5340      13 -58.5459      14 -58.5367      15 -58.5402
      16 -58.5267      17 -42.2094      18 -42.2502      19 -42.2013      20 -42.1997
      21 -42.2097      22 -42.2502      23 -42.2094      24 -42.1997      25 -42.2013
      26 -42.2097      27 -42.2064      28 -42.2038      29 -42.2064      30 -42.2121
      31 -42.2121      32 -42.2038      33 -72.1269      34 -72.1302      35 -72.1243
      36 -72.1192      37 -72.1205      38 -72.1192      39 -72.1346      40 -72.1205
      41 -72.1224      42 -72.1243      43 -72.1269      44 -72.1302      45 -72.1346
      46 -72.1446      47 -72.1224      48 -72.1446
 
 
 
 E-fermi :  -6.5189     XC(G=0):  -3.5723     alpha+bet : -2.4251

 Fermi energy:        -6.5189026416

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.4368      2.00000
      2     -21.4312      2.00000
      3     -21.4157      2.00000
      4     -21.3967      2.00000
      5     -21.3735      2.00000
      6     -21.3481      2.00000
      7     -21.3218      2.00000
      8     -21.2959      2.00000
      9     -21.2716      2.00000
     10     -21.2499      2.00000
     11     -21.2312      2.00000
     12     -21.2160      2.00000
     13     -21.2040      2.00000
     14     -21.1947      2.00000
     15     -21.1871      2.00000
     16     -21.1791      2.00000
     17     -12.4483      2.00000
     18     -12.4476      2.00000
     19     -12.4392      2.00000
     20     -12.4333      2.00000
     21     -12.4248      2.00000
     22     -12.4156      2.00000
     23     -12.4057      2.00000
     24     -12.3967      2.00000
     25     -12.3923      2.00000
     26     -12.3916      2.00000
     27     -12.3870      2.00000
     28     -12.3851      2.00000
     29     -12.3802      2.00000
     30     -12.3800      2.00000
     31     -12.3723      2.00000
     32     -12.3722      2.00000
     33      -8.4950      2.00000
     34      -8.4949      2.00000
     35      -8.4917      2.00000
     36      -8.4896      2.00000
     37      -8.4867      2.00000
     38      -8.4828      2.00000
     39      -8.4758      2.00000
     40      -8.4553      2.00000
     41      -8.4280      2.00000
     42      -8.3960      2.00000
     43      -8.3619      2.00000
     44      -8.3284      2.00000
     45      -8.2980      2.00000
     46      -8.2722      2.00000
     47      -8.2524      2.00000
     48      -8.2359      2.00000
     49      -7.9197      2.00000
     50      -7.8902      2.00000
     51      -7.8354      2.00000
     52      -7.7619      2.00000
     53      -7.6715      2.00000
     54      -7.5678      2.00000
     55      -7.5257      2.00000
     56      -7.5250      2.00000
     57      -7.5186      2.00000
     58      -7.5126      2.00000
     59      -7.5055      2.00000
     60      -7.4837      2.00000
     61      -7.4544      2.00000
     62      -7.4405      2.00000
     63      -7.3816      2.00000
     64      -7.3354      2.00000
     65      -7.3086      2.00000
     66      -7.2234      2.00000
     67      -7.2152      2.00000
     68      -7.1295      2.00000
     69      -7.0983      2.00000
     70      -7.0313      2.00000
     71      -6.9886      2.00000
     72      -6.9351      2.00000
     73      -6.8898      2.00000
     74      -6.8479      2.00000
     75      -6.8051      2.00000
     76      -6.7779      2.00000
     77      -6.7367      2.00000
     78      -6.7285      2.00000
     79      -6.6866      2.00000
     80      -6.6519      2.00000
     81       0.6727      0.00000
     82       0.7080      0.00000
     83       0.7725      0.00000
     84       0.8598      0.00000
     85       0.9681      0.00000
     86       1.0039      0.00000
     87       1.0040      0.00000
     88       1.0273      0.00000
     89       1.0322      0.00000
     90       1.0656      0.00000
     91       1.0909      0.00000
     92       1.0940      0.00000
     93       1.1094      0.00000
     94       1.1482      0.00000
     95       1.1811      0.00000
     96       1.2340      0.00000
     97       1.2989      0.00000
     98       1.3839      0.00000
     99       1.4366      0.00000
    100       1.5389      0.00000
    101       1.5657      0.00000
    102       1.6291      0.00000
    103       1.6826      0.00000
    104       1.6937      0.00000
    105       1.7599      0.00000
    106       1.8070      0.00000
    107       1.8429      0.00000
    108       1.9806      0.00000

 k-point     2 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.4113      2.00000
      2     -21.4069      2.00000
      3     -21.3932      2.00000
      4     -21.3768      2.00000
      5     -21.3570      2.00000
      6     -21.3354      2.00000
      7     -21.3133      2.00000
      8     -21.2919      2.00000
      9     -21.2722      2.00000
     10     -21.2550      2.00000
     11     -21.2408      2.00000
     12     -21.2295      2.00000
     13     -21.2212      2.00000
     14     -21.2145      2.00000
     15     -21.2087      2.00000
     16     -21.2020      2.00000
     17     -12.4479      2.00000
     18     -12.4465      2.00000
     19     -12.4371      2.00000
     20     -12.4293      2.00000
     21     -12.4193      2.00000
     22     -12.4093      2.00000
     23     -12.4012      2.00000
     24     -12.4004      2.00000
     25     -12.3949      2.00000
     26     -12.3914      2.00000
     27     -12.3847      2.00000
     28     -12.3834      2.00000
     29     -12.3758      2.00000
     30     -12.3753      2.00000
     31     -12.3661      2.00000
     32     -12.3660      2.00000
     33      -8.5516      2.00000
     34      -8.5377      2.00000
     35      -8.5111      2.00000
     36      -8.4827      2.00000
     37      -8.4589      2.00000
     38      -8.4456      2.00000
     39      -8.4395      2.00000
     40      -8.4320      2.00000
     41      -8.4181      2.00000
     42      -8.3994      2.00000
     43      -8.3787      2.00000
     44      -8.3584      2.00000
     45      -8.3407      2.00000
     46      -8.3265      2.00000
     47      -8.3155      2.00000
     48      -8.3043      2.00000
     49      -7.9386      2.00000
     50      -7.9365      2.00000
     51      -7.8960      2.00000
     52      -7.8886      2.00000
     53      -7.8290      2.00000
     54      -7.8177      2.00000
     55      -7.7513      2.00000
     56      -7.7511      2.00000
     57      -7.6655      2.00000
     58      -7.5669      2.00000
     59      -7.4710      2.00000
     60      -7.4230      2.00000
     61      -7.3695      2.00000
     62      -7.3632      2.00000
     63      -7.2804      2.00000
     64      -7.2753      2.00000
     65      -7.1872      2.00000
     66      -7.1822      2.00000
     67      -7.0916      2.00000
     68      -7.0891      2.00000
     69      -7.0034      2.00000
     70      -6.9916      2.00000
     71      -6.9179      2.00000
     72      -6.9017      2.00000
     73      -6.8387      2.00000
     74      -6.8241      2.00000
     75      -6.7685      2.00000
     76      -6.7494      2.00000
     77      -6.7089      2.00000
     78      -6.7062      2.00000
     79      -6.6725      2.00000
     80      -6.6724      2.00000
     81       0.6280      0.00000
     82       0.6314      0.00000
     83       0.6562      0.00000
     84       0.6686      0.00000
     85       0.7032      0.00000
     86       0.7211      0.00000
     87       0.7581      0.00000
     88       0.7649      0.00000
     89       0.8563      0.00000
     90       0.9683      0.00000
     91       1.0821      0.00000
     92       1.1788      0.00000
     93       1.2494      0.00000
     94       1.2620      0.00000
     95       1.3231      0.00000
     96       1.3321      0.00000
     97       1.4364      0.00000
     98       1.4441      0.00000
     99       1.5691      0.00000
    100       1.5760      0.00000
    101       1.7019      0.00000
    102       1.7173      0.00000
    103       1.8166      0.00000
    104       1.8485      0.00000
    105       1.9055      0.00000
    106       1.9310      0.00000
    107       2.0086      0.00000
    108       2.0518      0.00000

 k-point     3 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -21.3460      2.00000
      2     -21.3444      2.00000
      3     -21.3352      2.00000
      4     -21.3263      2.00000
      5     -21.3152      2.00000
      6     -21.3040      2.00000
      7     -21.2932      2.00000
      8     -21.2837      2.00000
      9     -21.2764      2.00000
     10     -21.2715      2.00000
     11     -21.2695      2.00000
     12     -21.2690      2.00000
     13     -21.2677      2.00000
     14     -21.2656      2.00000
     15     -21.2627      2.00000
     16     -21.2611      2.00000
     17     -12.4423      2.00000
     18     -12.4399      2.00000
     19     -12.4300      2.00000
     20     -12.4252      2.00000
     21     -12.4191      2.00000
     22     -12.4174      2.00000
     23     -12.4055      2.00000
     24     -12.4054      2.00000
     25     -12.3913      2.00000
     26     -12.3912      2.00000
     27     -12.3775      2.00000
     28     -12.3771      2.00000
     29     -12.3654      2.00000
     30     -12.3651      2.00000
     31     -12.3533      2.00000
     32     -12.3533      2.00000
     33      -8.5677      2.00000
     34      -8.5534      2.00000
     35      -8.5236      2.00000
     36      -8.4849      2.00000
     37      -8.4571      2.00000
     38      -8.4556      2.00000
     39      -8.4467      2.00000
     40      -8.4386      2.00000
     41      -8.4378      2.00000
     42      -8.4255      2.00000
     43      -8.4091      2.00000
     44      -8.3900      2.00000
     45      -8.3865      2.00000
     46      -8.3607      2.00000
     47      -8.3487      2.00000
     48      -8.3396      2.00000
     49      -8.1308      2.00000
     50      -8.1304      2.00000
     51      -8.0547      2.00000
     52      -8.0529      2.00000
     53      -7.9469      2.00000
     54      -7.9432      2.00000
     55      -7.8204      2.00000
     56      -7.8139      2.00000
     57      -7.6816      2.00000
     58      -7.6706      2.00000
     59      -7.5384      2.00000
     60      -7.5202      2.00000
     61      -7.4040      2.00000
     62      -7.3650      2.00000
     63      -7.2465      2.00000
     64      -7.2143      2.00000
     65      -7.1087      2.00000
     66      -7.1039      2.00000
     67      -6.9981      2.00000
     68      -6.9944      2.00000
     69      -6.9038      2.00000
     70      -6.9013      2.00000
     71      -6.8269      2.00000
     72      -6.8244      2.00000
     73      -6.7656      2.00000
     74      -6.7637      2.00000
     75      -6.7184      2.00000
     76      -6.7174      2.00000
     77      -6.6849      2.00000
     78      -6.6846      2.00000
     79      -6.6610      2.00000
     80      -6.6610      2.00000
     81       0.4051      0.00000
     82       0.4063      0.00000
     83       0.4600      0.00000
     84       0.4646      0.00000
     85       0.5546      0.00000
     86       0.5641      0.00000
     87       0.6777      0.00000
     88       0.6937      0.00000
     89       0.8206      0.00000
     90       0.8445      0.00000
     91       0.9672      0.00000
     92       1.0029      0.00000
     93       1.0892      0.00000
     94       1.1942      0.00000
     95       1.3332      0.00000
     96       1.4628      0.00000
     97       1.5373      0.00000
     98       1.5717      0.00000
     99       1.6613      0.00000
    100       1.7293      0.00000
    101       1.8248      0.00000
    102       1.8491      0.00000
    103       1.9435      0.00000
    104       1.9470      0.00000
    105       2.0407      0.00000
    106       2.0485      0.00000
    107       2.1271      0.00000
    108       2.1504      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.3954      2.00000
      2     -21.3909      2.00000
      3     -21.3771      2.00000
      4     -21.3607      2.00000
      5     -21.3407      2.00000
      6     -21.3191      2.00000
      7     -21.2968      2.00000
      8     -21.2752      2.00000
      9     -21.2554      2.00000
     10     -21.2381      2.00000
     11     -21.2236      2.00000
     12     -21.2123      2.00000
     13     -21.2038      2.00000
     14     -21.1971      2.00000
     15     -21.1912      2.00000
     16     -21.1845      2.00000
     17     -12.6925      2.00000
     18     -12.6923      2.00000
     19     -12.6846      2.00000
     20     -12.6817      2.00000
     21     -12.6756      2.00000
     22     -12.6705      2.00000
     23     -12.6675      2.00000
     24     -12.6669      2.00000
     25     -12.6612      2.00000
     26     -12.6602      2.00000
     27     -12.6546      2.00000
     28     -12.6545      2.00000
     29     -12.6483      2.00000
     30     -12.6483      2.00000
     31     -12.6407      2.00000
     32     -12.6407      2.00000
     33      -8.0653      2.00000
     34      -8.0642      2.00000
     35      -8.0557      2.00000
     36      -8.0528      2.00000
     37      -8.0362      2.00000
     38      -8.0340      2.00000
     39      -8.0203      2.00000
     40      -8.0143      2.00000
     41      -8.0100      2.00000
     42      -7.9868      2.00000
     43      -7.9565      2.00000
     44      -7.9261      2.00000
     45      -7.8980      2.00000
     46      -7.8737      2.00000
     47      -7.8548      2.00000
     48      -7.8386      2.00000
     49      -7.7850      2.00000
     50      -7.7591      2.00000
     51      -7.7103      2.00000
     52      -7.6454      2.00000
     53      -7.5661      2.00000
     54      -7.4761      2.00000
     55      -7.4216      2.00000
     56      -7.4194      2.00000
     57      -7.4163      2.00000
     58      -7.4082      2.00000
     59      -7.4036      2.00000
     60      -7.3811      2.00000
     61      -7.3790      2.00000
     62      -7.3444      2.00000
     63      -7.2962      2.00000
     64      -7.2787      2.00000
     65      -7.2376      2.00000
     66      -7.1793      2.00000
     67      -7.1698      2.00000
     68      -7.0949      2.00000
     69      -7.0846      2.00000
     70      -7.0160      2.00000
     71      -6.9978      2.00000
     72      -6.9379      2.00000
     73      -6.9215      2.00000
     74      -6.8662      2.00000
     75      -6.8577      2.00000
     76      -6.8082      2.00000
     77      -6.8073      2.00000
     78      -6.7709      2.00000
     79      -6.7663      2.00000
     80      -6.7450      2.00000
     81       0.5278      0.00000
     82       0.5377      0.00000
     83       0.5596      0.00000
     84       0.5648      0.00000
     85       0.5783      0.00000
     86       0.5953      0.00000
     87       0.6167      0.00000
     88       0.6404      0.00000
     89       0.6699      0.00000
     90       0.6859      0.00000
     91       0.7392      0.00000
     92       0.7532      0.00000
     93       0.7916      0.00000
     94       0.8238      0.00000
     95       0.8963      0.00000
     96       0.9051      0.00000
     97       0.9230      0.00000
     98       0.9811      0.00000
     99       1.0349      0.00000
    100       1.0883      0.00000
    101       1.1564      0.00000
    102       1.2835      0.00000
    103       1.2896      0.00000
    104       1.4111      0.00000
    105       1.4916      0.00000
    106       1.5339      0.00000
    107       1.6452      0.00000
    108       1.6704      0.00000

 k-point     5 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -21.3740      2.00000
      2     -21.3705      2.00000
      3     -21.3582      2.00000
      4     -21.3441      2.00000
      5     -21.3269      2.00000
      6     -21.3084      2.00000
      7     -21.2897      2.00000
      8     -21.2718      2.00000
      9     -21.2557      2.00000
     10     -21.2420      2.00000
     11     -21.2311      2.00000
     12     -21.2231      2.00000
     13     -21.2175      2.00000
     14     -21.2128      2.00000
     15     -21.2081      2.00000
     16     -21.2024      2.00000
     17     -12.6960      2.00000
     18     -12.6951      2.00000
     19     -12.6869      2.00000
     20     -12.6824      2.00000
     21     -12.6770      2.00000
     22     -12.6757      2.00000
     23     -12.6691      2.00000
     24     -12.6670      2.00000
     25     -12.6592      2.00000
     26     -12.6576      2.00000
     27     -12.6495      2.00000
     28     -12.6483      2.00000
     29     -12.6405      2.00000
     30     -12.6401      2.00000
     31     -12.6309      2.00000
     32     -12.6308      2.00000
     33      -8.1154      2.00000
     34      -8.0994      2.00000
     35      -8.0689      2.00000
     36      -8.0426      2.00000
     37      -8.0421      2.00000
     38      -8.0364      2.00000
     39      -8.0268      2.00000
     40      -8.0262      2.00000
     41      -8.0142      2.00000
     42      -7.9998      2.00000
     43      -7.9805      2.00000
     44      -7.9604      2.00000
     45      -7.9435      2.00000
     46      -7.9283      2.00000
     47      -7.9162      2.00000
     48      -7.9040      2.00000
     49      -7.7951      2.00000
     50      -7.7919      2.00000
     51      -7.7448      2.00000
     52      -7.7350      2.00000
     53      -7.6768      2.00000
     54      -7.6622      2.00000
     55      -7.6039      2.00000
     56      -7.5967      2.00000
     57      -7.5276      2.00000
     58      -7.4435      2.00000
     59      -7.3650      2.00000
     60      -7.3328      2.00000
     61      -7.2843      2.00000
     62      -7.2814      2.00000
     63      -7.2142      2.00000
     64      -7.2090      2.00000
     65      -7.1418      2.00000
     66      -7.1373      2.00000
     67      -7.0701      2.00000
     68      -7.0662      2.00000
     69      -7.0041      2.00000
     70      -6.9939      2.00000
     71      -6.9377      2.00000
     72      -6.9297      2.00000
     73      -6.8741      2.00000
     74      -6.8737      2.00000
     75      -6.8269      2.00000
     76      -6.8179      2.00000
     77      -6.7841      2.00000
     78      -6.7816      2.00000
     79      -6.7546      2.00000
     80      -6.7541      2.00000
     81       0.3880      0.00000
     82       0.3908      0.00000
     83       0.4256      0.00000
     84       0.4383      0.00000
     85       0.4810      0.00000
     86       0.5172      0.00000
     87       0.5260      0.00000
     88       0.5443      0.00000
     89       0.5459      0.00000
     90       0.6216      0.00000
     91       0.7209      0.00000
     92       0.8078      0.00000
     93       0.8914      0.00000
     94       0.9446      0.00000
     95       0.9792      0.00000
     96       0.9885      0.00000
     97       0.9958      0.00000
     98       1.0443      0.00000
     99       1.0935      0.00000
    100       1.1142      0.00000
    101       1.2383      0.00000
    102       1.2389      0.00000
    103       1.3651      0.00000
    104       1.3811      0.00000
    105       1.4868      0.00000
    106       1.5000      0.00000
    107       1.5787      0.00000
    108       1.6297      0.00000

 k-point     6 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -21.3200      2.00000
      2     -21.3187      2.00000
      3     -21.3101      2.00000
      4     -21.3022      2.00000
      5     -21.2924      2.00000
      6     -21.2825      2.00000
      7     -21.2732      2.00000
      8     -21.2654      2.00000
      9     -21.2603      2.00000
     10     -21.2578      2.00000
     11     -21.2557      2.00000
     12     -21.2536      2.00000
     13     -21.2531      2.00000
     14     -21.2524      2.00000
     15     -21.2492      2.00000
     16     -21.2483      2.00000
     17     -12.7015      2.00000
     18     -12.6993      2.00000
     19     -12.6934      2.00000
     20     -12.6924      2.00000
     21     -12.6837      2.00000
     22     -12.6806      2.00000
     23     -12.6694      2.00000
     24     -12.6673      2.00000
     25     -12.6538      2.00000
     26     -12.6526      2.00000
     27     -12.6389      2.00000
     28     -12.6384      2.00000
     29     -12.6262      2.00000
     30     -12.6261      2.00000
     31     -12.6139      2.00000
     32     -12.6139      2.00000
     33      -8.1449      2.00000
     34      -8.1343      2.00000
     35      -8.1109      2.00000
     36      -8.0813      2.00000
     37      -8.0530      2.00000
     38      -8.0528      2.00000
     39      -8.0512      2.00000
     40      -8.0483      2.00000
     41      -8.0481      2.00000
     42      -8.0467      2.00000
     43      -8.0440      2.00000
     44      -8.0415      2.00000
     45      -8.0285      2.00000
     46      -8.0198      2.00000
     47      -7.9547      2.00000
     48      -7.9390      2.00000
     49      -7.9065      2.00000
     50      -7.8798      2.00000
     51      -7.8442      2.00000
     52      -7.8198      2.00000
     53      -7.7557      2.00000
     54      -7.7400      2.00000
     55      -7.6514      2.00000
     56      -7.6402      2.00000
     57      -7.5356      2.00000
     58      -7.5245      2.00000
     59      -7.4152      2.00000
     60      -7.4004      2.00000
     61      -7.3001      2.00000
     62      -7.2739      2.00000
     63      -7.1753      2.00000
     64      -7.1573      2.00000
     65      -7.0684      2.00000
     66      -7.0675      2.00000
     67      -6.9868      2.00000
     68      -6.9832      2.00000
     69      -6.9195      2.00000
     70      -6.9188      2.00000
     71      -6.8701      2.00000
     72      -6.8686      2.00000
     73      -6.8332      2.00000
     74      -6.8323      2.00000
     75      -6.8057      2.00000
     76      -6.8056      2.00000
     77      -6.7857      2.00000
     78      -6.7855      2.00000
     79      -6.7690      2.00000
     80      -6.7690      2.00000
     81       0.2552      0.00000
     82       0.2575      0.00000
     83       0.2970      0.00000
     84       0.3051      0.00000
     85       0.3688      0.00000
     86       0.3852      0.00000
     87       0.4560      0.00000
     88       0.4826      0.00000
     89       0.5438      0.00000
     90       0.5779      0.00000
     91       0.6164      0.00000
     92       0.6293      0.00000
     93       0.6975      0.00000
     94       0.7909      0.00000
     95       0.8884      0.00000
     96       0.9750      0.00000
     97       1.1859      0.00000
     98       1.1870      0.00000
     99       1.2359      0.00000
    100       1.2567      0.00000
    101       1.3098      0.00000
    102       1.3741      0.00000
    103       1.4385      0.00000
    104       1.4883      0.00000
    105       1.5235      0.00000
    106       1.5347      0.00000
    107       1.5871      0.00000
    108       1.5933      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.3026      2.00000
      2     -21.3009      2.00000
      3     -21.2917      2.00000
      4     -21.2827      2.00000
      5     -21.2715      2.00000
      6     -21.2601      2.00000
      7     -21.2491      2.00000
      8     -21.2395      2.00000
      9     -21.2319      2.00000
     10     -21.2268      2.00000
     11     -21.2244      2.00000
     12     -21.2239      2.00000
     13     -21.2229      2.00000
     14     -21.2208      2.00000
     15     -21.2179      2.00000
     16     -21.2162      2.00000
     17     -13.0383      2.00000
     18     -13.0382      2.00000
     19     -13.0307      2.00000
     20     -13.0302      2.00000
     21     -13.0265      2.00000
     22     -13.0262      2.00000
     23     -13.0209      2.00000
     24     -13.0205      2.00000
     25     -13.0151      2.00000
     26     -13.0151      2.00000
     27     -13.0093      2.00000
     28     -13.0093      2.00000
     29     -13.0037      2.00000
     30     -13.0036      2.00000
     31     -12.9965      2.00000
     32     -12.9965      2.00000
     33      -7.5151      2.00000
     34      -7.5143      2.00000
     35      -7.4942      2.00000
     36      -7.4918      2.00000
     37      -7.4555      2.00000
     38      -7.4513      2.00000
     39      -7.4365      2.00000
     40      -7.4221      2.00000
     41      -7.4087      2.00000
     42      -7.4030      2.00000
     43      -7.3926      2.00000
     44      -7.3589      2.00000
     45      -7.3551      2.00000
     46      -7.3527      2.00000
     47      -7.3140      2.00000
     48      -7.3109      2.00000
     49      -7.3074      2.00000
     50      -7.2832      2.00000
     51      -7.2719      2.00000
     52      -7.2635      2.00000
     53      -7.2547      2.00000
     54      -7.2357      2.00000
     55      -7.2159      2.00000
     56      -7.1711      2.00000
     57      -7.1550      2.00000
     58      -7.1512      2.00000
     59      -7.1416      2.00000
     60      -7.1315      2.00000
     61      -7.1315      2.00000
     62      -7.1192      2.00000
     63      -7.1049      2.00000
     64      -7.0988      2.00000
     65      -7.0885      2.00000
     66      -7.0736      2.00000
     67      -7.0708      2.00000
     68      -7.0559      2.00000
     69      -7.0524      2.00000
     70      -7.0451      2.00000
     71      -7.0393      2.00000
     72      -7.0349      2.00000
     73      -7.0334      2.00000
     74      -7.0289      2.00000
     75      -7.0139      2.00000
     76      -6.9935      2.00000
     77      -6.9716      2.00000
     78      -6.9487      2.00000
     79      -6.9270      2.00000
     80      -6.9075      2.00000
     81      -0.0894      0.00000
     82      -0.0808      0.00000
     83      -0.0291      0.00000
     84       0.0017      0.00000
     85       0.0772      0.00000
     86       0.1399      0.00000
     87       0.2195      0.00000
     88       0.3183      0.00000
     89       0.3923      0.00000
     90       0.5163      0.00000
     91       0.5180      0.00000
     92       0.5181      0.00000
     93       0.5237      0.00000
     94       0.5302      0.00000
     95       0.5400      0.00000
     96       0.5485      0.00000
     97       0.5621      0.00000
     98       0.5660      0.00000
     99       0.5874      0.00000
    100       0.6112      0.00000
    101       0.6707      0.00000
    102       0.7051      0.00000
    103       0.7405      0.00000
    104       0.7971      0.00000
    105       0.8174      0.00000
    106       0.8452      0.00000
    107       0.8906      0.00000
    108       0.9970      0.00000

 k-point     8 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -21.2929      2.00000
      2     -21.2916      2.00000
      3     -21.2829      2.00000
      4     -21.2750      2.00000
      5     -21.2651      2.00000
      6     -21.2551      2.00000
      7     -21.2457      2.00000
      8     -21.2378      2.00000
      9     -21.2326      2.00000
     10     -21.2300      2.00000
     11     -21.2279      2.00000
     12     -21.2257      2.00000
     13     -21.2251      2.00000
     14     -21.2246      2.00000
     15     -21.2214      2.00000
     16     -21.2205      2.00000
     17     -13.0439      2.00000
     18     -13.0435      2.00000
     19     -13.0383      2.00000
     20     -13.0381      2.00000
     21     -13.0310      2.00000
     22     -13.0304      2.00000
     23     -13.0220      2.00000
     24     -13.0219      2.00000
     25     -13.0123      2.00000
     26     -13.0122      2.00000
     27     -13.0029      2.00000
     28     -13.0029      2.00000
     29     -12.9945      2.00000
     30     -12.9945      2.00000
     31     -12.9852      2.00000
     32     -12.9852      2.00000
     33      -7.5454      2.00000
     34      -7.5444      2.00000
     35      -7.5231      2.00000
     36      -7.5200      2.00000
     37      -7.5072      2.00000
     38      -7.4987      2.00000
     39      -7.4848      2.00000
     40      -7.4786      2.00000
     41      -7.4768      2.00000
     42      -7.4526      2.00000
     43      -7.4219      2.00000
     44      -7.4063      2.00000
     45      -7.3835      2.00000
     46      -7.3686      2.00000
     47      -7.3618      2.00000
     48      -7.3443      2.00000
     49      -7.3363      2.00000
     50      -7.3322      2.00000
     51      -7.3195      2.00000
     52      -7.2890      2.00000
     53      -7.2738      2.00000
     54      -7.2398      2.00000
     55      -7.2274      2.00000
     56      -7.1931      2.00000
     57      -7.1805      2.00000
     58      -7.1380      2.00000
     59      -7.1264      2.00000
     60      -7.1120      2.00000
     61      -7.0895      2.00000
     62      -7.0841      2.00000
     63      -7.0669      2.00000
     64      -7.0649      2.00000
     65      -7.0585      2.00000
     66      -7.0583      2.00000
     67      -7.0550      2.00000
     68      -7.0479      2.00000
     69      -7.0464      2.00000
     70      -7.0450      2.00000
     71      -7.0364      2.00000
     72      -7.0360      2.00000
     73      -7.0288      2.00000
     74      -7.0194      2.00000
     75      -6.9979      2.00000
     76      -6.9918      2.00000
     77      -6.9733      2.00000
     78      -6.9682      2.00000
     79      -6.9465      2.00000
     80      -6.9263      2.00000
     81       0.0205      0.00000
     82       0.0227      0.00000
     83       0.0736      0.00000
     84       0.0811      0.00000
     85       0.1668      0.00000
     86       0.1798      0.00000
     87       0.2879      0.00000
     88       0.3011      0.00000
     89       0.3609      0.00000
     90       0.3645      0.00000
     91       0.3892      0.00000
     92       0.4075      0.00000
     93       0.4135      0.00000
     94       0.4454      0.00000
     95       0.4820      0.00000
     96       0.5144      0.00000
     97       0.5343      0.00000
     98       0.5948      0.00000
     99       0.5957      0.00000
    100       0.6016      0.00000
    101       0.6578      0.00000
    102       0.6770      0.00000
    103       0.7134      0.00000
    104       0.7272      0.00000
    105       0.7473      0.00000
    106       0.7844      0.00000
    107       0.8406      0.00000
    108       0.8454      0.00000

 k-point     9 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -21.2699      2.00000
      2     -21.2694      2.00000
      3     -21.2619      2.00000
      4     -21.2571      2.00000
      5     -21.2509      2.00000
      6     -21.2471      2.00000
      7     -21.2456      2.00000
      8     -21.2430      2.00000
      9     -21.2391      2.00000
     10     -21.2388      2.00000
     11     -21.2349      2.00000
     12     -21.2340      2.00000
     13     -21.2295      2.00000
     14     -21.2292      2.00000
     15     -21.2282      2.00000
     16     -21.2280      2.00000
     17     -13.0563      2.00000
     18     -13.0558      2.00000
     19     -13.0508      2.00000
     20     -13.0506      2.00000
     21     -13.0378      2.00000
     22     -13.0376      2.00000
     23     -13.0230      2.00000
     24     -13.0230      2.00000
     25     -13.0071      2.00000
     26     -13.0070      2.00000
     27     -12.9919      2.00000
     28     -12.9918      2.00000
     29     -12.9790      2.00000
     30     -12.9789      2.00000
     31     -12.9663      2.00000
     32     -12.9663      2.00000
     33      -7.6191      2.00000
     34      -7.6179      2.00000
     35      -7.5967      2.00000
     36      -7.5926      2.00000
     37      -7.5621      2.00000
     38      -7.5551      2.00000
     39      -7.5373      2.00000
     40      -7.5346      2.00000
     41      -7.5311      2.00000
     42      -7.5288      2.00000
     43      -7.5078      2.00000
     44      -7.4841      2.00000
     45      -7.4707      2.00000
     46      -7.4631      2.00000
     47      -7.4277      2.00000
     48      -7.4275      2.00000
     49      -7.3010      2.00000
     50      -7.2966      2.00000
     51      -7.2790      2.00000
     52      -7.2650      2.00000
     53      -7.2452      2.00000
     54      -7.2238      2.00000
     55      -7.2098      2.00000
     56      -7.1925      2.00000
     57      -7.1827      2.00000
     58      -7.1810      2.00000
     59      -7.1449      2.00000
     60      -7.1392      2.00000
     61      -7.1160      2.00000
     62      -7.1104      2.00000
     63      -7.0990      2.00000
     64      -7.0909      2.00000
     65      -7.0773      2.00000
     66      -7.0748      2.00000
     67      -7.0602      2.00000
     68      -7.0455      2.00000
     69      -7.0372      2.00000
     70      -7.0202      2.00000
     71      -7.0174      2.00000
     72      -7.0012      2.00000
     73      -6.9954      2.00000
     74      -6.9948      2.00000
     75      -6.9844      2.00000
     76      -6.9744      2.00000
     77      -6.9730      2.00000
     78      -6.9656      2.00000
     79      -6.9444      2.00000
     80      -6.9340      2.00000
     81       0.1421      0.00000
     82       0.1573      0.00000
     83       0.1680      0.00000
     84       0.1730      0.00000
     85       0.1892      0.00000
     86       0.2060      0.00000
     87       0.2112      0.00000
     88       0.2343      0.00000
     89       0.2604      0.00000
     90       0.2684      0.00000
     91       0.2787      0.00000
     92       0.2848      0.00000
     93       0.3029      0.00000
     94       0.3053      0.00000
     95       0.3293      0.00000
     96       0.3386      0.00000
     97       0.5514      0.00000
     98       0.5769      0.00000
     99       0.6076      0.00000
    100       0.6476      0.00000
    101       0.6962      0.00000
    102       0.7075      0.00000
    103       0.7577      0.00000
    104       0.7917      0.00000
    105       0.7981      0.00000
    106       0.8187      0.00000
    107       0.8264      0.00000
    108       0.8268      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
 10.245  13.625   0.000  -0.005  -0.000  -0.000   0.019   0.000
 13.625  18.119   0.000  -0.006  -0.000  -0.000   0.025   0.000
  0.000   0.000  -4.354  -0.000  -0.000   8.516   0.000   0.000
 -0.005  -0.006  -0.000  -4.384   0.000   0.000   8.562  -0.000
 -0.000  -0.000  -0.000   0.000  -4.354   0.000  -0.000   8.516
 -0.000  -0.000   8.516   0.000   0.000 -18.794  -0.000  -0.000
  0.019   0.025   0.000   8.562  -0.000  -0.000 -18.860   0.000
  0.000   0.000   0.000  -0.000   8.516  -0.000   0.000 -18.794
 total augmentation occupancy for first ion, spin component:           1
  8.584  -3.838   0.000  -1.186  -0.002   0.000  -0.224  -0.000
 -3.838   1.840   0.000   0.762   0.002   0.000   0.136  -0.000
  0.000   0.000   1.180   0.000   0.000   0.073   0.000   0.000
 -1.186   0.762   0.000   2.362  -0.000   0.000   0.247  -0.000
 -0.002   0.002   0.000  -0.000   1.181   0.000  -0.000   0.073
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.224   0.136   0.000   0.247  -0.000   0.000   0.030  -0.000
 -0.000  -0.000   0.000  -0.000   0.073   0.000  -0.000   0.005


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


    CHARGE:  cpu time      1.1864: real time      1.1947
    FORLOC:  cpu time      0.1267: real time      0.1272
    FORNL :  cpu time      4.6615: real time      4.6946
    STRESS:  cpu time     19.0173: real time     19.1669
    FORCOR:  cpu time      0.5491: real time      0.5519
    FORHAR:  cpu time      0.2405: real time      0.2417
    MIXING:  cpu time      0.0497: real time      0.0499
    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)   -3.12303

 E6    (eV) :    -2.3340
 E8    (eV) :    -0.7890
 % E8        : 25.26
    FORVDW:  cpu time      0.1998: real time      0.2011

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    80.45465    80.45465    80.45465
  Ewald  ************194457.18937199300.89874    -0.00000    -0.00000    -0.00000
  Hartree************197270.34819198664.69064     0.00000    -0.00000    -0.00000
  E(xc)    -626.94674  -626.58952  -603.06941     0.00000    -0.00000    -0.00000
  Local  394470.74277************************     0.00000     0.00000    -0.00000
  n-local  -222.97972  -223.05177  -308.71293     0.00000     0.01072    -0.00000
  augment     9.55138     9.58551     8.53980    -0.00000    -0.00000    -0.00000
  Kinetic  2800.95444  2800.53563  2311.88293    -0.00000     0.21024     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.75078    -3.89035    -3.48234     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.09992     0.01486     0.02054     0.00000     0.00000     0.00000
  in kB       0.11301     0.01681     0.02323     0.00000     0.00000     0.00000
  external pressure =        0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1416.65
      direct lattice vectors                 reciprocal lattice vectors
    70.139725466  0.000000000  0.000000000     0.014257256  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    70.139725466  4.756604528  4.246223031     0.014257256  0.210234001  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.143E+04 -.145E-13 -.137E+03   -.143E+04 0.110E-14 0.143E+03   -.442E-01 -.102E-18 -.672E+01   0.481E-04 0.261E-13 0.520E-02
   -.873E+03 0.114E-12 -.133E+03   0.873E+03 0.652E-14 0.140E+03   0.296E-03 0.102E-18 -.686E+01   -.117E-01 -.547E-13 -.324E-02
   -.107E+04 0.138E-10 -.133E+03   0.107E+04 0.108E-13 0.140E+03   -.123E-03 -.138E-18 -.686E+01   -.993E-02 -.238E-13 -.148E-02
   -.291E+03 -.292E-11 -.133E+03   0.291E+03 0.386E-14 0.140E+03   0.178E-03 -.303E-18 -.686E+01   -.940E-02 -.445E-14 0.228E-03
   -.970E+02 0.699E-14 -.133E+03   0.971E+02 0.350E-14 0.140E+03   0.718E-04 -.376E-19 -.686E+01   -.370E-02 -.180E-13 0.589E-03
   0.970E+02 -.542E-11 -.133E+03   -.971E+02 -.107E-14 0.140E+03   -.718E-04 -.104E-18 -.686E+01   0.370E-02 0.409E-13 0.589E-03
   0.291E+03 -.269E-13 -.133E+03   -.291E+03 0.330E-14 0.140E+03   -.178E-03 0.247E-18 -.686E+01   0.940E-02 0.464E-14 0.228E-03
   -.485E+03 -.467E-13 -.133E+03   0.485E+03 -.323E-14 0.140E+03   0.257E-03 0.164E-18 -.686E+01   -.113E-01 -.277E-13 -.920E-03
   0.485E+03 0.431E-11 -.133E+03   -.485E+03 0.791E-14 0.140E+03   -.257E-03 0.386E-19 -.686E+01   0.113E-01 -.357E-14 -.920E-03
   0.679E+03 0.262E-12 -.133E+03   -.679E+03 0.527E-14 0.140E+03   -.294E-03 0.319E-18 -.686E+01   0.114E-01 0.315E-13 -.224E-02
   -.126E+04 -.368E-13 -.133E+03   0.126E+04 0.431E-14 0.140E+03   0.252E-02 -.237E-18 -.687E+01   -.497E-02 -.829E-14 0.776E-03
   -.679E+03 -.520E-11 -.133E+03   0.679E+03 -.199E-14 0.140E+03   0.294E-03 -.286E-18 -.686E+01   -.114E-01 -.407E-13 -.224E-02
   0.126E+04 0.539E-11 -.133E+03   -.126E+04 0.727E-15 0.140E+03   -.252E-02 0.239E-18 -.687E+01   0.497E-02 -.346E-13 0.776E-03
   0.873E+03 0.463E-11 -.133E+03   -.873E+03 -.122E-14 0.140E+03   -.296E-03 -.365E-19 -.686E+01   0.117E-01 0.492E-13 -.324E-02
   0.107E+04 0.252E-12 -.133E+03   -.107E+04 -.416E-14 0.140E+03   0.123E-03 -.188E-18 -.686E+01   0.993E-02 0.192E-13 -.148E-02
   -.143E+04 -.779E-11 -.137E+03   0.143E+04 -.246E-14 0.143E+03   0.442E-01 0.589E-19 -.672E+01   -.481E-04 -.481E-13 0.520E-02
   0.218E+03 0.177E-11 -.325E+02   -.218E+03 -.388E-14 0.385E+02   -.230E-03 0.357E-20 -.603E+01   0.282E-02 0.815E-14 -.549E-03
   0.359E+03 0.194E-13 -.331E+02   -.359E+03 -.393E-14 0.391E+02   -.152E-01 0.696E-20 -.602E+01   -.595E-04 0.465E-14 0.973E-03
   -.728E+02 -.704E-12 -.325E+02   0.728E+02 -.325E-14 0.385E+02   0.169E-03 0.253E-20 -.603E+01   -.216E-02 -.291E-14 0.175E-03
   -.243E+02 0.194E-13 -.325E+02   0.243E+02 -.751E-14 0.385E+02   0.625E-04 -.465E-20 -.603E+01   -.815E-03 -.745E-14 0.361E-03
   0.316E+03 0.747E-12 -.324E+02   -.316E+03 -.374E-14 0.384E+02   0.270E-02 -.856E-20 -.603E+01   0.117E-02 -.684E-14 0.472E-03
   -.359E+03 -.178E-11 -.331E+02   0.359E+03 -.248E-14 0.391E+02   0.152E-01 -.119E-19 -.602E+01   0.595E-04 -.690E-14 0.973E-03
   -.218E+03 0.448E-13 -.325E+02   0.218E+03 -.474E-14 0.385E+02   0.230E-03 -.504E-20 -.603E+01   -.282E-02 -.108E-13 -.549E-03
   0.243E+02 -.768E-12 -.325E+02   -.243E+02 -.338E-14 0.385E+02   -.625E-04 0.499E-20 -.603E+01   0.815E-03 0.616E-14 0.361E-03
   0.728E+02 -.299E-13 -.325E+02   -.728E+02 -.833E-14 0.385E+02   -.169E-03 0.293E-20 -.603E+01   0.216E-02 -.211E-14 0.175E-03
   -.316E+03 -.344E-13 -.324E+02   0.316E+03 -.841E-14 0.384E+02   -.270E-02 0.977E-20 -.603E+01   -.117E-02 -.994E-15 0.472E-03
   -.170E+03 -.757E-12 -.325E+02   0.170E+03 -.393E-14 0.385E+02   0.203E-03 -.491E-21 -.603E+01   -.276E-02 -.577E-14 -.646E-03
   -.121E+03 0.284E-13 -.325E+02   0.121E+03 -.794E-14 0.385E+02   0.179E-03 0.467E-21 -.603E+01   -.266E-02 -.413E-14 -.173E-03
   0.170E+03 0.149E-14 -.325E+02   -.170E+03 -.469E-14 0.385E+02   -.203E-03 -.219E-20 -.603E+01   0.276E-02 0.395E-14 -.646E-03
   0.267E+03 0.179E-13 -.325E+02   -.267E+03 -.769E-14 0.385E+02   -.173E-03 -.325E-20 -.603E+01   0.236E-02 0.441E-14 -.476E-04
   -.267E+03 0.220E-11 -.325E+02   0.267E+03 -.542E-14 0.385E+02   0.173E-03 -.218E-20 -.603E+01   -.236E-02 -.519E-14 -.476E-04
   0.121E+03 0.559E-12 -.325E+02   -.121E+03 -.512E-14 0.385E+02   -.179E-03 -.176E-21 -.603E+01   0.266E-02 -.378E-14 -.173E-03
   -.109E+04 -.414E-13 0.141E+03   0.109E+04 -.127E-13 -.179E+03   0.281E-02 0.306E-18 0.372E+02   -.147E-01 -.478E-13 0.269E-02
   -.133E+04 0.304E-10 0.141E+03   0.133E+04 0.237E-14 -.179E+03   0.164E-02 -.279E-18 0.372E+02   -.126E-01 -.534E-14 0.265E-03
   -.849E+03 -.845E-12 0.141E+03   0.849E+03 0.790E-14 -.179E+03   0.265E-02 -.142E-18 0.372E+02   -.140E-01 -.401E-14 0.263E-02
   0.121E+03 -.196E-10 0.141E+03   -.121E+03 -.192E-14 -.179E+03   -.813E-03 -.279E-18 0.372E+02   0.495E-02 0.786E-13 -.173E-02
   -.364E+03 -.829E-11 0.141E+03   0.364E+03 -.674E-14 -.179E+03   0.218E-02 0.176E-18 0.372E+02   -.121E-01 0.461E-13 -.120E-02
   -.121E+03 0.230E-13 0.141E+03   0.121E+03 0.112E-13 -.179E+03   0.813E-03 0.264E-18 0.372E+02   -.495E-02 0.602E-14 -.173E-02
   -.158E+04 -.119E-12 0.141E+03   0.158E+04 0.320E-14 -.178E+03   0.348E-01 -.333E-18 0.372E+02   -.638E-02 0.259E-13 -.167E-02
   0.364E+03 0.656E-13 0.141E+03   -.364E+03 0.351E-14 -.179E+03   -.218E-02 0.174E-18 0.372E+02   0.121E-01 0.398E-13 -.120E-02
   0.607E+03 0.671E-11 0.141E+03   -.607E+03 0.205E-14 -.179E+03   -.272E-02 -.169E-18 0.372E+02   0.142E-01 0.457E-13 0.694E-03
   0.849E+03 -.203E-12 0.141E+03   -.849E+03 -.785E-14 -.179E+03   -.265E-02 -.173E-18 0.372E+02   0.140E-01 0.783E-13 0.263E-02
   0.109E+04 0.713E-11 0.141E+03   -.109E+04 0.944E-14 -.179E+03   -.281E-02 -.277E-18 0.372E+02   0.147E-01 0.103E-12 0.269E-02
   0.133E+04 0.120E-12 0.141E+03   -.133E+04 0.491E-14 -.179E+03   -.164E-02 0.231E-18 0.372E+02   0.126E-01 0.709E-13 0.265E-03
   0.158E+04 0.756E-11 0.141E+03   -.158E+04 0.373E-16 -.178E+03   -.348E-01 0.230E-18 0.372E+02   0.638E-02 -.123E-13 -.167E-02
   0.179E+04 0.197E-12 0.145E+03   -.179E+04 0.610E-14 -.182E+03   0.609E-01 0.435E-19 0.373E+02   0.368E-03 0.858E-13 -.507E-02
   -.607E+03 -.154E-12 0.141E+03   0.607E+03 0.105E-13 -.179E+03   0.272E-02 -.579E-19 0.372E+02   -.142E-01 0.188E-13 0.694E-03
   -.179E+04 -.179E-10 0.145E+03   0.179E+04 0.562E-14 -.182E+03   -.609E-01 0.448E-19 0.373E+02   -.368E-03 -.228E-13 -.507E-02
 -----------------------------------------------------------------------------------------------
   -.177E-10 0.139E-10 -.390E+03   -.455E-12 -.137E-13 0.995E-12   0.694E-17 -.511E-18 0.390E+03   -.199E-09 0.385E-12 -.783E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     20.00000      0.00000      0.06171        -0.005510      0.000000     -0.057500
     44.11178      0.00000      0.06171        -0.000727      0.000000      0.002182
     46.12110      2.37830      2.18482        -0.002274     -0.000000      0.000391
     38.08384      2.37830      2.18482        -0.000129     -0.000000     -0.000520
     36.07452      0.00000      0.06171        -0.000044      0.000000     -0.000742
     34.06521      2.37830      2.18482         0.000044      0.000000     -0.000742
     32.05589      0.00000      0.06171         0.000129     -0.000000     -0.000520
     40.09315      0.00000      0.06171        -0.000237     -0.000000      0.000323
     30.04658      2.37830      2.18482         0.000237     -0.000000      0.000323
     28.03726      0.00000      0.06171         0.000368     -0.000000      0.001545
     48.13041      0.00000      0.06171        -0.003483     -0.000000      0.008299
     42.10247      2.37830      2.18482        -0.000368     -0.000000      0.001545
     22.00932      2.37830      2.18482         0.003483     -0.000000      0.008299
     26.02795      2.37830      2.18482         0.000727      0.000000      0.002182
     24.01863      0.00000      0.06171         0.002274     -0.000000      0.000391
     50.13973      2.37830      2.18482         0.005510      0.000000     -0.057500
     26.02795      2.37830      3.27724         0.000506      0.000000      0.000728
     20.00000      0.00000      1.15413         0.000663     -0.000000      0.038291
     38.08384      2.37830      3.27724        -0.000242     -0.000000      0.000452
     36.07452      0.00000      1.15413        -0.000082     -0.000000      0.000424
     22.00932      2.37830      3.27724         0.001770     -0.000000     -0.001139
     50.13973      2.37830      3.27724        -0.000663     -0.000000      0.038291
     44.11178      0.00000      1.15413        -0.000506      0.000000      0.000728
     34.06521      2.37830      3.27724         0.000082     -0.000000      0.000424
     32.05589      0.00000      1.15413         0.000242     -0.000000      0.000452
     48.13041      0.00000      1.15413        -0.001770     -0.000000     -0.001139
     42.10247      2.37830      3.27724        -0.000411     -0.000000      0.000771
     40.09315      0.00000      1.15413        -0.000358     -0.000000      0.000557
     28.03726      0.00000      1.15413         0.000411     -0.000000      0.000771
     24.01863      0.00000      1.15413         0.000979     -0.000000      0.000366
     46.12110      2.37830      3.27724        -0.000979     -0.000000      0.000366
     30.04658      2.37830      3.27724         0.000358     -0.000000      0.000557
     44.11178      0.00000      3.14801         0.000215     -0.000000     -0.002707
     46.12110      2.37830      1.02490        -0.001307      0.000000     -0.000790
     42.10247      2.37830      1.02490         0.000450     -0.000000     -0.002388
     34.06521      2.37830      1.02490        -0.000197     -0.000000      0.000277
     38.08384      2.37830      1.02490         0.000567      0.000000      0.000022
     36.07452      0.00000      3.14801         0.000197     -0.000000      0.000277
     48.13041      0.00000      3.14801        -0.003487     -0.000000     -0.005607
     32.05589      0.00000      3.14801        -0.000567      0.000000      0.000022
     30.04658      2.37830      1.02490        -0.000673     -0.000000     -0.000972
     28.03726      0.00000      3.14801        -0.000450     -0.000000     -0.002388
     26.02795      2.37830      1.02490        -0.000215     -0.000000     -0.002707
     24.01863      0.00000      3.14801         0.001307      0.000000     -0.000790
     22.00932      2.37830      1.02490         0.003487     -0.000000     -0.005607
     20.00000      0.00000      3.14801        -0.015079      0.000000      0.017737
     40.09315      0.00000      3.14801         0.000673     -0.000000     -0.000972
     50.13973      2.37830      1.02490         0.015079      0.000000      0.017737
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.003455


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -323.02850271 eV

  energy  without entropy=     -323.02850271  energy(sigma->0) =     -323.02850271
 


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


    POTLOK:  cpu time      0.4767: real time      0.4796


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


 writing wavefunctions
     LOOP+:  cpu time    951.3340: real time    958.7964
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   262235. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      54183. kBytes
   fftplans  :      34110. kBytes
   grid      :      59179. kBytes
   one-center:         36. kBytes
   wavefun   :      84727. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      982.914
                            User time (sec):      939.473
                          System time (sec):       43.440
                         Elapsed time (sec):      992.558
  
                   Maximum memory used (kb):      672244.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       372753
                          Major page faults:          110
                 Voluntary context switches:         2498
