 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  16:47:47
 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
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.02
   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  0.000  0.000  0.685-  18 1.09  39 1.16
   2  0.000  0.000  0.590-  23 1.09  47 1.16
   3  0.500  0.500  0.637-  31 1.09  34 1.16
   4  0.500  0.500  0.542-  19 1.09  37 1.16
   5  0.000  0.000  0.494-  20 1.09  40 1.16
   6  0.500  0.500  0.494-  24 1.09  36 1.16
   7  0.000  0.000  0.446-  25 1.09  42 1.16
   8  0.000  0.000  0.542-  28 1.09  38 1.16
   9  0.500  0.500  0.446-  32 1.09  41 1.16
  10  0.000  0.000  0.398-  29 1.09  44 1.16
  11  0.000  0.000  0.637-  26 1.09  33 1.16
  12  0.500  0.500  0.590-  27 1.09  35 1.16
  13  0.500  0.500  0.350-  21 1.09  45 1.16
  14  0.500  0.500  0.398-  17 1.09  43 1.16
  15  0.000  0.000  0.350-  30 1.09  46 1.16
  16  0.500  0.500  0.685-  22 1.09  48 1.16
  17  0.500  0.500  0.410-  14 1.09
  18  0.000  0.000  0.698-   1 1.09
  19  0.500  0.500  0.554-   4 1.09
  20  0.000  0.000  0.506-   5 1.09
  21  0.500  0.500  0.363-  13 1.09
  22  0.500  0.500  0.698-  16 1.09
  23  0.000  0.000  0.602-   2 1.09
  24  0.500  0.500  0.506-   6 1.09
  25  0.000  0.000  0.458-   7 1.09
  26  0.000  0.000  0.650-  11 1.09
  27  0.500  0.500  0.602-  12 1.09
  28  0.000  0.000  0.554-   8 1.09
  29  0.000  0.000  0.410-  10 1.09
  30  0.000  0.000  0.363-  15 1.09
  31  0.500  0.500  0.650-   3 1.09
  32  0.500  0.500  0.458-   9 1.09
  33  0.000  0.000  0.624-  11 1.16
  34  0.500  0.500  0.624-   3 1.16
  35  0.500  0.500  0.577-  12 1.16
  36  0.500  0.500  0.481-   6 1.16
  37  0.500  0.500  0.529-   4 1.16
  38  0.000  0.000  0.529-   8 1.16
  39  0.000  0.000  0.672-   1 1.16
  40  0.000  0.000  0.481-   5 1.16
  41  0.500  0.500  0.433-   9 1.16
  42  0.000  0.000  0.433-   7 1.16
  43  0.500  0.500  0.385-  14 1.16
  44  0.000  0.000  0.385-  10 1.16
  45  0.500  0.500  0.337-  13 1.16
  46  0.000  0.000  0.337-  15 1.16
  47  0.000  0.000  0.577-   2 1.16
  48  0.500  0.500  0.672-  16 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     6.3761819813
 B/A-ratio  =     0.6302564879
 C/A-ratio  =    10.3788415730
 COS(beta)  =    -0.0252666601
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   6.3761819813,   0.0000000000)
 A2 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -1.6720814363,  66.1562552959)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     6.3761819813
 B/A-ratio  =     0.6302564879
 C/A-ratio  =    10.3788415730
 COS(beta)  =    -0.0252666601
  
  Lattice vectors:
  
 A1 = (   2.0093150310,   3.1880909907,   0.0000000000)
 A2 = (  -2.0093150310,   3.1880909907,   0.0000000000)
 A3 = (  -0.0000000000,  -1.6720814363,  66.1562552959)
 
   2 primitive cells build up your supercell.
 

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


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


The static configuration has the point symmetry C_1h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     6.3761819813
 B/A-ratio  =     0.6302564879
 C/A-ratio  =    10.3788415730
 COS(beta)  =    -0.0252666601
  
  Lattice vectors:
  
 A1 = (   2.0093150310,   3.1880909907,   0.0000000000)
 A2 = (  -2.0093150310,   3.1880909907,   0.0000000000)
 A3 = (  -0.0000000000,  -1.6720814363,  66.1562552959)
 
   2 primitive cells build up your supercell.
 

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


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


The dynamic configuration has the point symmetry C_1h.


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


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

                                     Primitive cell                                     

  volume of cell :     847.5780

  direct lattice vectors                    reciprocal lattice vectors
     2.009315031  3.188090991  0.000000000     0.248841019  0.156833667  0.003963928
    -2.009315031  3.188090991  0.000000000    -0.248841019  0.156833667  0.003963928
    -0.000000000 -1.672081436 66.156255296     0.000000000  0.000000000  0.015115729

  length of vectors
     3.768457384  3.768457384 66.177382625     0.294167239  0.294167239  0.015115729

  position of ions in fractional coordinates (direct lattice)
     0.831697034  0.831697034  0.685366996
     0.693564989  0.693564989  0.589603890
     0.262631011  0.262631011  0.637485443
     0.124498966  0.124498966  0.541722337
     0.555432943  0.555432943  0.493840784
     0.986366921  0.986366921  0.445959231
     0.417300898  0.417300898  0.398077678
     0.848234875  0.848234875  0.350196125
     0.306435011  0.306435011  0.410396110
     0.720831147  0.720831147  0.697685428
     0.013633079  0.013633079  0.554040769
     0.444567057  0.444567057  0.506159216
     0.737368989  0.737368989  0.362514557
     0.582699102  0.582699102  0.601922322
     0.875501034  0.875501034  0.458277663
     0.151765125  0.151765125  0.649803875
     0.380347419  0.380347419  0.624405842
     0.811281396  0.811281396  0.576524289
     0.673149351  0.673149351  0.480761183
     0.242215373  0.242215373  0.528642736
     0.949413441  0.949413441  0.672287395
     0.104083328  0.104083328  0.432879630
     0.535017305  0.535017305  0.384998077
     0.965951283  0.965951283  0.337116524

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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.031366733  0.028001097     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.015115729     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.015115729

  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
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.031367  0.028001      2.000000
  0.049768  0.031367  0.028001      4.000000
  0.099536  0.031367  0.028001      4.000000
  0.000000  0.062733  0.056002      2.000000
  0.049768  0.062733  0.056002      4.000000
  0.099536  0.062733  0.056002      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=  16589
   dimension x,y,z NGX =    40 NGY =   64 NGZ =  882
   dimension x,y,z NGXF=    80 NGYF=  128 NGZF= 1764
   support grid    NGXF=    80 NGYF=  128 NGZF= 1764
   ions per type =              16  16  16
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.69, 16.53 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 33.37, 33.07 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.   9.83 15.60216.93*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=  -0.369E-27a.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.               =      35.32       238.32
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.745381  1.408566  7.559298  0.555593
  Thomas-Fermi vector in A             =   1.840954
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


  energy-cutoff  :      900.00
  volume of cell :     1695.16
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  6.376181981  0.000000000     0.000000000  0.156833667  0.140005486
     0.000000000-59.057719268 66.156255296     0.000000000  0.000000000  0.015115729

  length of vectors
     4.018630062  6.376181981 88.681815047     0.248841019  0.210234001  0.015115729


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1695.16
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  6.376181981  0.000000000     0.000000000  0.156833667  0.140005486
     0.000000000-59.057719268 66.156255296     0.000000000  0.000000000  0.015115729

  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
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.03136673  0.02800110       0.080
   0.04976820  0.03136673  0.02800110       0.160
   0.09953641  0.03136673  0.02800110       0.160
   0.00000000  0.06273347  0.05600219       0.080
   0.04976820  0.06273347  0.05600219       0.160
   0.09953641  0.06273347  0.05600219       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.68536700
   0.00000000  0.00000000  0.58960389
   0.50000000  0.50000000  0.63748544
   0.50000000  0.50000000  0.54172234
   0.00000000  0.00000000  0.49384078
   0.50000000  0.50000000  0.49384078
   0.00000000  0.00000000  0.44595923
   0.00000000  0.00000000  0.54172234
   0.50000000  0.50000000  0.44595923
   0.00000000  0.00000000  0.39807768
   0.00000000  0.00000000  0.63748544
   0.50000000  0.50000000  0.58960389
   0.50000000  0.50000000  0.35019612
   0.50000000  0.50000000  0.39807768
   0.00000000  0.00000000  0.35019612
   0.50000000  0.50000000  0.68536700
   0.50000000  0.50000000  0.41039611
   0.00000000  0.00000000  0.69768543
   0.50000000  0.50000000  0.55404077
   0.00000000  0.00000000  0.50615922
   0.50000000  0.50000000  0.36251456
   0.50000000  0.50000000  0.69768543
   0.00000000  0.00000000  0.60192232
   0.50000000  0.50000000  0.50615922
   0.00000000  0.00000000  0.45827766
   0.00000000  0.00000000  0.64980388
   0.50000000  0.50000000  0.60192232
   0.00000000  0.00000000  0.55404077
   0.00000000  0.00000000  0.41039611
   0.00000000  0.00000000  0.36251456
   0.50000000  0.50000000  0.64980388
   0.50000000  0.50000000  0.45827766
   0.00000000  0.00000000  0.62440584
   0.50000000  0.50000000  0.62440584
   0.50000000  0.50000000  0.57652429
   0.50000000  0.50000000  0.48076118
   0.50000000  0.50000000  0.52864274
   0.00000000  0.00000000  0.52864274
   0.00000000  0.00000000  0.67228740
   0.00000000  0.00000000  0.48076118
   0.50000000  0.50000000  0.43287963
   0.00000000  0.00000000  0.43287963
   0.50000000  0.50000000  0.38499808
   0.00000000  0.00000000  0.38499808
   0.50000000  0.50000000  0.33711652
   0.00000000  0.00000000  0.33711652
   0.00000000  0.00000000  0.57652429
   0.50000000  0.50000000  0.67228740
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-40.47621166 45.34131397
   0.00000000-34.82066102 39.00598548
   2.00931503-34.46034535 42.17364973
   2.00931503-28.80479472 35.83832123
   0.00000000-29.16511039 32.67065699
   2.00931503-25.97701940 32.67065699
   0.00000000-26.33733507 29.50299274
   0.00000000-31.99288571 35.83832123
   2.00931503-23.14924408 29.50299274
   0.00000000-23.50955975 26.33532849
   0.00000000-37.64843634 42.17364973
   2.00931503-31.63257003 39.00598548
   2.00931503-17.49369345 23.16766425
   2.00931503-20.32146876 26.33532849
   0.00000000-20.68178444 23.16766425
   2.00931503-37.28812067 45.34131397
   2.00931503-21.04896725 27.15026982
   0.00000000-41.20371015 46.15625530
   2.00931503-29.53229321 36.65326256
   0.00000000-29.89260888 33.48559831
   2.00931503-18.22119194 23.98260557
   2.00931503-38.01561916 46.15625530
   0.00000000-35.54815951 39.82092680
   2.00931503-26.70451789 33.48559831
   0.00000000-27.06483356 30.31793406
   0.00000000-38.37593483 42.98859105
   2.00931503-32.36006852 39.82092680
   0.00000000-32.72038420 36.65326256
   0.00000000-24.23705824 27.15026982
   0.00000000-21.40928293 23.98260557
   2.00931503-35.18784384 42.98859105
   2.00931503-23.87674257 30.31793406
   0.00000000-36.87598495 41.30835232
   2.00931503-33.68789396 41.30835232
   2.00931503-30.86011864 38.14068807
   2.00931503-25.20456801 31.80535958
   2.00931503-28.03234332 34.97302382
   0.00000000-31.22043431 34.97302382
   0.00000000-39.70376027 44.47601656
   0.00000000-28.39265900 31.80535958
   2.00931503-22.37679269 28.63769533
   0.00000000-25.56488368 28.63769533
   2.00931503-19.54901737 25.47003108
   0.00000000-22.73710836 25.47003108
   2.00931503-16.72124205 22.30236684
   0.00000000-19.90933304 22.30236684
   0.00000000-34.04820963 38.14068807
   2.00931503-36.51566928 44.47601656
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  103983
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  103986
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  104006
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  103973
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  103913
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  104026
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  103778
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  103754
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  103979

 maximum and minimum number of plane-waves per node :     26107    25914

 maximum number of plane-waves:    104026
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   15   IZMAX=  216
   IXMIN=  -10   IYMIN=  -15   IZMIN= -216


 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   345771. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      64886. kBytes
   fftplans  :      54546. kBytes
   grid      :      94904. kBytes
   one-center:         36. kBytes
   wavefun   :     101399. kBytes
 
     INWAV:  cpu time      4.6982: real time      4.7341
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 31   NGZ =433
  (NGX  = 80   NGY  =128   NGZ  =***)
  gives a total of 255037 points

 initial charge density was supplied:
 number of electron     160.0000003 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1152 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.149
 Maximum number of real-space cells 7x 6x 1
 Maximum number of reciprocal cells 1x 2x17

    FEWALD:  cpu time      0.0025: real time      0.0025


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




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


    POTLOK:  cpu time      0.8506: real time      0.8556
    SETDIJ:  cpu time      0.0051: real time      0.0054
     EDDAV:  cpu time     32.4841: real time     32.7627
       DOS:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      2.1364: real time      2.1549
    MIXING:  cpu time      0.0293: real time      0.0296
    --------------------------------------------
      LOOP:  cpu time     35.5084: real time     35.8112

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.3164426E+03  (-0.1768184E-05)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6895675 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.805037     -0.901799 electrons x Angstroem
 Tr[quadrupol]     -1077.207928

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112587 eV
 added-field ion interaction         22.838962 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19569E-01    rms(broyden)= 0.19568E-01
  rms(prec ) = 0.24453E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.96292182
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192869.95633347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81384219
  PAW double counting   =     14411.34314479   -14444.56328811
  entropy T*S    EENTRO =        -0.00521248
  eigenvalues    EBANDS =     -1983.14075178
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44259919 eV

  energy without entropy =     -316.43738672  energy(sigma->0) =     -316.43999295


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




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


    POTLOK:  cpu time      0.8153: real time      0.8200
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     33.7908: real time     34.0658
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.0957: real time      2.1106
    MIXING:  cpu time      0.0280: real time      0.0281
    --------------------------------------------
      LOOP:  cpu time     36.7349: real time     37.0297

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) :-0.1933416E-01  (-0.1354903E-02)
 number of electron     160.0000003 magnetization 
 augmentation part        4.7082277 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.794926     -0.890473 electrons x Angstroem
 Tr[quadrupol]     -1077.164095

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.109776 eV
 added-field ion interaction         22.552115 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97844E-01    rms(broyden)= 0.97843E-01
  rms(prec ) = 0.13026E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1283
  0.1283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.67888460
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192869.50723743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.79314142
  PAW double counting   =     14409.85845935   -14443.07685992
  entropy T*S    EENTRO =        -0.00220016
  eigenvalues    EBANDS =     -1983.30919906
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.46193335 eV

  energy without entropy =     -316.45973319  energy(sigma->0) =     -316.46083327


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




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


    POTLOK:  cpu time      0.8156: real time      0.8202
    SETDIJ:  cpu time      0.0041: real time      0.0042
     EDDAV:  cpu time     35.6326: real time     35.9279
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.1229: real time      2.1367
    MIXING:  cpu time      0.0297: real time      0.0299
    --------------------------------------------
      LOOP:  cpu time     38.6057: real time     38.9196

 eigenvalue-minimisations  :  2564
 total energy-change (2. order) : 0.1987705E-01  (-0.2505086E-03)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6933987 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.803116     -0.899648 electrons x Angstroem
 Tr[quadrupol]     -1077.215248

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112050 eV
 added-field ion interaction         22.784481 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14643E-01    rms(broyden)= 0.14642E-01
  rms(prec ) = 0.19149E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6003
  1.0399  0.1607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.90897737
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.19150258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.82006110
  PAW double counting   =     14411.50778784   -14444.72865734
  entropy T*S    EENTRO =        -0.00478857
  eigenvalues    EBANDS =     -1982.85701195
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44205630 eV

  energy without entropy =     -316.43726773  energy(sigma->0) =     -316.43966202


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




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


    POTLOK:  cpu time      0.8136: real time      0.8184
    SETDIJ:  cpu time      0.0083: real time      0.0084
     EDDAV:  cpu time     32.0628: real time     32.3456
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.1146: real time      2.1295
    MIXING:  cpu time      0.0273: real time      0.0274
    --------------------------------------------
      LOOP:  cpu time     35.0272: real time     35.3300

 eigenvalue-minimisations  :  2268
 total energy-change (2. order) :-0.3014280E-04  (-0.6184781E-04)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6900469 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.804344     -0.901023 electrons x Angstroem
 Tr[quadrupol]     -1077.220486

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112393 eV
 added-field ion interaction         22.819311 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92510E-02    rms(broyden)= 0.92505E-02
  rms(prec ) = 0.12063E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6149
  1.0955  0.1638  0.5854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.94346477
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.18880370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81895647
  PAW double counting   =     14411.52897404   -14444.74908410
  entropy T*S    EENTRO =        -0.00478518
  eigenvalues    EBANDS =     -1982.89388658
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44208644 eV

  energy without entropy =     -316.43730126  energy(sigma->0) =     -316.43969385


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




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


    POTLOK:  cpu time      0.8118: real time      0.8173
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     31.2141: real time     31.4696
       DOS:  cpu time      0.0039: real time      0.0040
    CHARGE:  cpu time      2.1150: real time      2.1287
    MIXING:  cpu time      0.0279: real time      0.0281
    --------------------------------------------
      LOOP:  cpu time     34.1772: real time     34.4521

 eigenvalue-minimisations  :  2176
 total energy-change (2. order) : 0.1759388E-03  (-0.6518510E-05)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6910325 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.803882     -0.900506 electrons x Angstroem
 Tr[quadrupol]     -1077.223154

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112264 eV
 added-field ion interaction         22.806196 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23058E-02    rms(broyden)= 0.23058E-02
  rms(prec ) = 0.30320E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7125
  0.1635  1.1566  0.9147  0.6152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.93047860
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.23343432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81896233
  PAW double counting   =     14411.56217086   -14444.78234657
  entropy T*S    EENTRO =        -0.00474310
  eigenvalues    EBANDS =     -1982.83607614
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44191050 eV

  energy without entropy =     -316.43716740  energy(sigma->0) =     -316.43953895


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




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


    POTLOK:  cpu time      0.8141: real time      0.8188
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     28.3980: real time     28.8710
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.1015: real time      2.1203
    MIXING:  cpu time      0.0281: real time      0.0283
    --------------------------------------------
      LOOP:  cpu time     31.3467: real time     31.8434

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.2914526E-04  (-0.9917502E-06)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6915124 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.803624     -0.900216 electrons x Angstroem
 Tr[quadrupol]     -1077.224970

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112192 eV
 added-field ion interaction         22.798873 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96175E-03    rms(broyden)= 0.96171E-03
  rms(prec ) = 0.12327E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8014
  0.1635  1.1752  1.1752  0.7465  0.7465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.92322748
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.25088718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81847668
  PAW double counting   =     14411.60325750   -14444.82337141
  entropy T*S    EENTRO =        -0.00477536
  eigenvalues    EBANDS =     -1982.81088690
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44188136 eV

  energy without entropy =     -316.43710599  energy(sigma->0) =     -316.43949368


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




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


    POTLOK:  cpu time      0.8103: real time      0.8157
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     24.8981: real time     25.0964
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.1127: real time      2.1263
    MIXING:  cpu time      0.0281: real time      0.0282
    --------------------------------------------
      LOOP:  cpu time     27.8557: real time     28.0732

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.2267621E-05  (-0.1547600E-06)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6913828 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.803617     -0.900209 electrons x Angstroem
 Tr[quadrupol]     -1077.227371

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112190 eV
 added-field ion interaction         22.798693 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24410E-03    rms(broyden)= 0.24410E-03
  rms(prec ) = 0.31684E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9369
  1.6353  1.5547  0.1635  0.7535  0.7535  0.7610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.92304904
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.27388702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81844220
  PAW double counting   =     14411.62512162   -14444.84514923
  entropy T*S    EENTRO =        -0.00476905
  eigenvalues    EBANDS =     -1982.78776450
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44187909 eV

  energy without entropy =     -316.43711004  energy(sigma->0) =     -316.43949457


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




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


    POTLOK:  cpu time      0.8103: real time      0.8152
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     23.4019: real time     23.5935
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      2.1073: real time      2.1216
    MIXING:  cpu time      0.0283: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time     26.3540: real time     26.5651

 eigenvalue-minimisations  :  1452
 total energy-change (2. order) : 0.7475073E-05  (-0.6705090E-07)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6913821 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.803538     -0.900121 electrons x Angstroem
 Tr[quadrupol]     -1077.230984

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112168 eV
 added-field ion interaction         22.796453 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14687E-03    rms(broyden)= 0.14687E-03
  rms(prec ) = 0.23444E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0226
  2.3504  0.1635  1.4087  0.7540  0.8606  0.8106  0.8106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.92083147
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.30948472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81831740
  PAW double counting   =     14411.61982361   -14444.83975456
  entropy T*S    EENTRO =        -0.00476929
  eigenvalues    EBANDS =     -1982.74991336
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44187162 eV

  energy without entropy =     -316.43710232  energy(sigma->0) =     -316.43948697


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




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


    POTLOK:  cpu time      0.8092: real time      0.8140
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     23.1991: real time     23.3796
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.1143: real time      2.1293
    MIXING:  cpu time      0.0309: real time      0.0312
    --------------------------------------------
      LOOP:  cpu time     26.1593: real time     26.3599

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.5855980E-05  (-0.3677712E-07)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6913529 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.803478     -0.900053 electrons x Angstroem
 Tr[quadrupol]     -1077.234570

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112151 eV
 added-field ion interaction         22.794745 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17873E-03    rms(broyden)= 0.17873E-03
  rms(prec ) = 0.24844E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0676
  2.3589  0.1635  1.5424  1.0594  1.0594  0.7448  0.7448  0.8679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.91914007
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.34719900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81836553
  PAW double counting   =     14411.62476201   -14444.84465802
  entropy T*S    EENTRO =        -0.00476621
  eigenvalues    EBANDS =     -1982.71058798
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44186576 eV

  energy without entropy =     -316.43709955  energy(sigma->0) =     -316.43948265


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




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


    POTLOK:  cpu time      0.8091: real time      0.8139
    SETDIJ:  cpu time      0.0086: real time      0.0086
     EDDAV:  cpu time     23.1232: real time     23.3057
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.1062: real time      2.1198
    MIXING:  cpu time      0.0299: real time      0.0300
    --------------------------------------------
      LOOP:  cpu time     26.0774: real time     26.2786

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.8907939E-05  (-0.2351438E-07)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6914044 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.803381     -0.899945 electrons x Angstroem
 Tr[quadrupol]     -1077.238043

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112124 eV
 added-field ion interaction         22.791994 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24137E-03    rms(broyden)= 0.24137E-03
  rms(prec ) = 0.36640E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1899
  3.2535  1.5698  1.5698  0.1635  1.0651  0.8382  0.8382  0.7054  0.7054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.91641671
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.38429152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81834853
  PAW double counting   =     14411.60673428   -14444.82664618
  entropy T*S    EENTRO =        -0.00476871
  eigenvalues    EBANDS =     -1982.67072779
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44185685 eV

  energy without entropy =     -316.43708814  energy(sigma->0) =     -316.43947250


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




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


    POTLOK:  cpu time      0.8088: real time      0.8135
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     22.8126: real time     22.9869
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.1100: real time      2.1233
    MIXING:  cpu time      0.0301: real time      0.0302
    --------------------------------------------
      LOOP:  cpu time     25.7680: real time     25.9605

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.1043032E-04  (-0.4875750E-07)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6913804 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.803275     -0.899826 electrons x Angstroem
 Tr[quadrupol]     -1077.244014

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112095 eV
 added-field ion interaction         22.788995 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11066E-03    rms(broyden)= 0.11065E-03
  rms(prec ) = 0.17880E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2373
  3.2592  2.3278  0.1635  1.2251  1.2251  1.2302  0.7880  0.7880  0.6829  0.6829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.91344728
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.44628976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81832320
  PAW double counting   =     14411.59834286   -14444.81824224
  entropy T*S    EENTRO =        -0.00476449
  eigenvalues    EBANDS =     -1982.60574111
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44184642 eV

  energy without entropy =     -316.43708193  energy(sigma->0) =     -316.43946418


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




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


    POTLOK:  cpu time      0.8088: real time      0.8136
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     23.5750: real time     23.7591
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.1120: real time      2.1266
    MIXING:  cpu time      0.0308: real time      0.0310
    --------------------------------------------
      LOOP:  cpu time     26.5316: real time     26.7352

 eigenvalue-minimisations  :  1444
 total energy-change (2. order) : 0.9873283E-05  (-0.4452116E-07)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6913735 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.803172     -0.899710 electrons x Angstroem
 Tr[quadrupol]     -1077.248898

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112066 eV
 added-field ion interaction         22.786058 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11518E-03    rms(broyden)= 0.11518E-03
  rms(prec ) = 0.18645E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3888
  4.9548  2.4987  0.1635  1.3738  1.3738  1.1402  0.7823  0.7823  0.8425  0.6825
  0.6825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.91053842
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.49843620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81831124
  PAW double counting   =     14411.58360714   -14444.80351058
  entropy T*S    EENTRO =        -0.00476312
  eigenvalues    EBANDS =     -1982.55066129
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44183655 eV

  energy without entropy =     -316.43707343  energy(sigma->0) =     -316.43945499


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




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


    POTLOK:  cpu time      0.8074: real time      0.8122
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     23.1683: real time     23.3775
       DOS:  cpu time      0.0008: real time      0.0007
    CHARGE:  cpu time      2.1130: real time      2.1310
    MIXING:  cpu time      0.0311: real time      0.0318
    --------------------------------------------
      LOOP:  cpu time     26.1258: real time     26.3585

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.1736143E-04  (-0.6633384E-07)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6913712 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.802990     -0.899507 electrons x Angstroem
 Tr[quadrupol]     -1077.257010

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112015 eV
 added-field ion interaction         22.780899 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14160E-03    rms(broyden)= 0.14160E-03
  rms(prec ) = 0.22337E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5293
  6.7693  2.2158  1.9624  0.1635  1.1446  1.1446  1.1561  0.8176  0.8176  0.7616
  0.6993  0.6993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.90543038
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.58618193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81824311
  PAW double counting   =     14411.57266607   -14444.79253517
  entropy T*S    EENTRO =        -0.00476137
  eigenvalues    EBANDS =     -1982.45775812
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44181919 eV

  energy without entropy =     -316.43705781  energy(sigma->0) =     -316.43943850


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




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


    POTLOK:  cpu time      0.8088: real time      0.8136
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     23.3244: real time     23.5271
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.1117: real time      2.1254
    MIXING:  cpu time      0.0319: real time      0.0321
    --------------------------------------------
      LOOP:  cpu time     26.2814: real time     26.5027

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) : 0.7649800E-05  (-0.4794464E-07)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6913732 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.802907     -0.899413 electrons x Angstroem
 Tr[quadrupol]     -1077.260352

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.111992 eV
 added-field ion interaction         22.778537 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14495E-03    rms(broyden)= 0.14495E-03
  rms(prec ) = 0.22796E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6501
  8.5083  2.4364  2.2032  0.1635  1.2797  1.2797  1.1287  0.9173  0.7953  0.7953
  0.6720  0.6720  0.6000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.90309187
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.62410775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81817720
  PAW double counting   =     14411.56763010   -14444.78748359
  entropy T*S    EENTRO =        -0.00476061
  eigenvalues    EBANDS =     -1982.41743659
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44181154 eV

  energy without entropy =     -316.43705093  energy(sigma->0) =     -316.43943123


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




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


    POTLOK:  cpu time      0.8053: real time      0.8099
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     22.5839: real time     22.7576
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.1101: real time      2.1269
    MIXING:  cpu time      0.0329: real time      0.0331
    --------------------------------------------
      LOOP:  cpu time     25.5394: real time     25.7348

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) : 0.5622120E-05  (-0.1885791E-07)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6913598 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.802844     -0.899343 electrons x Angstroem
 Tr[quadrupol]     -1077.262804

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.111974 eV
 added-field ion interaction         22.776749 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70702E-04    rms(broyden)= 0.70701E-04
  rms(prec ) = 0.12613E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8002
 10.5699  3.0203  1.6295  1.4825  1.4825  0.1635  1.3305  1.0339  0.7923  0.7923
  0.7302  0.7302  0.6671  0.7775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.90132136
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.65482542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81815515
  PAW double counting   =     14411.55865070   -14444.77850870
  entropy T*S    EENTRO =        -0.00475890
  eigenvalues    EBANDS =     -1982.38491795
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44180591 eV

  energy without entropy =     -316.43704701  energy(sigma->0) =     -316.43942646


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




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


    POTLOK:  cpu time      0.8034: real time      0.8079
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time     22.3995: real time     22.5795
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1038: real time      2.1209
    MIXING:  cpu time      0.0352: real time      0.0354
    --------------------------------------------
      LOOP:  cpu time     25.3463: real time     25.5481

 eigenvalue-minimisations  :  1364
 total energy-change (2. order) : 0.8777743E-05  (-0.1958355E-07)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6913642 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.802741     -0.899228 electrons x Angstroem
 Tr[quadrupol]     -1077.265809

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.111946 eV
 added-field ion interaction         22.773841 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96778E-04    rms(broyden)= 0.96778E-04
  rms(prec ) = 0.15666E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9501
 12.0689  3.8603  2.0429  2.0429  0.1635  1.2501  1.2501  1.0780  1.0780  0.7963
  0.7963  0.7994  0.7016  0.7016  0.6210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.89844184
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.69808597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81813345
  PAW double counting   =     14411.54618353   -14444.76605515
  entropy T*S    EENTRO =        -0.00475851
  eigenvalues    EBANDS =     -1982.33873416
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44179714 eV

  energy without entropy =     -316.43703863  energy(sigma->0) =     -316.43941788


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




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


    POTLOK:  cpu time      0.7985: real time      0.8034
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     22.3351: real time     22.5214
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.0189: real time      2.2857
    MIXING:  cpu time      0.0855: real time      0.0858
    --------------------------------------------
      LOOP:  cpu time     25.2458: real time     25.7041

 eigenvalue-minimisations  :  1348
 total energy-change (2. order) : 0.5797127E-05  (-0.1352663E-07)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6913659 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.802669     -0.899147 electrons x Angstroem
 Tr[quadrupol]     -1077.267283

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.111925 eV
 added-field ion interaction         22.771792 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11965E-03    rms(broyden)= 0.11965E-03
  rms(prec ) = 0.18282E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9752
 12.6701  4.5539  2.1055  2.1055  0.1635  1.3063  1.3063  1.1403  1.1403  0.7970
  0.7970  0.7973  0.7228  0.7228  0.6375  0.6375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.89641253
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.72725036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81812774
  PAW double counting   =     14411.54225668   -14444.76213475
  entropy T*S    EENTRO =        -0.00475855
  eigenvalues    EBANDS =     -1982.30752248
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44179134 eV

  energy without entropy =     -316.43703279  energy(sigma->0) =     -316.43941206


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




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


    POTLOK:  cpu time      0.9196: real time      0.9294
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     22.3565: real time     22.5340
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.1008: real time      2.1170
    MIXING:  cpu time      0.0352: real time      0.0354
    --------------------------------------------
      LOOP:  cpu time     25.4189: real time     25.6225

 eigenvalue-minimisations  :  1356
 total energy-change (2. order) : 0.5434360E-05  (-0.1127719E-07)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6913618 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.802600     -0.899069 electrons x Angstroem
 Tr[quadrupol]     -1077.268360

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.111906 eV
 added-field ion interaction         22.769821 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94725E-04    rms(broyden)= 0.94725E-04
  rms(prec ) = 0.14271E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1830
 14.1118  6.5323  2.3350  2.1467  1.9026  0.1635  1.2704  1.2704  1.1422  0.9408
  0.9408  0.7879  0.7879  0.7058  0.7058  0.7237  0.6428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.89446102
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.75841939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81811123
  PAW double counting   =     14411.54546887   -14444.76534196
  entropy T*S    EENTRO =        -0.00475794
  eigenvalues    EBANDS =     -1982.27438557
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44178591 eV

  energy without entropy =     -316.43702796  energy(sigma->0) =     -316.43940693


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




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


    POTLOK:  cpu time      0.8062: real time      0.8103
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     22.5616: real time     22.7558
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.1126: real time      2.1259
    MIXING:  cpu time      0.0387: real time      0.0389
    --------------------------------------------
      LOOP:  cpu time     25.5247: real time     25.7366

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) : 0.5781094E-05  (-0.1301978E-07)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6913449 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.802528     -0.898989 electrons x Angstroem
 Tr[quadrupol]     -1077.269232

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.111886 eV
 added-field ion interaction         22.767797 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20390E-04    rms(broyden)= 0.20388E-04
  rms(prec ) = 0.33573E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2035
 14.2937  7.6225  2.5480  2.1784  1.7700  0.1635  1.3891  1.3891  1.0341  1.0341
  1.1061  0.7969  0.7969  0.7097  0.7097  0.7677  0.7032  0.6507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.89245697
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.79731849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81809470
  PAW double counting   =     14411.55056379   -14444.77042823
  entropy T*S    EENTRO =        -0.00475630
  eigenvalues    EBANDS =     -1982.23347041
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44178012 eV

  energy without entropy =     -316.43702383  energy(sigma->0) =     -316.43940198


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




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


    POTLOK:  cpu time      0.8104: real time      0.8150
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time     22.3459: real time     22.5179
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.1056: real time      2.1227
    MIXING:  cpu time      0.0387: real time      0.0389
    --------------------------------------------
      LOOP:  cpu time     25.3102: real time     25.5041

 eigenvalue-minimisations  :  1332
 total energy-change (2. order) : 0.1453611E-05  (-0.8094657E-08)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6913425 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.802510     -0.898969 electrons x Angstroem
 Tr[quadrupol]     -1077.269145

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.111881 eV
 added-field ion interaction         22.767280 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28723E-04    rms(broyden)= 0.28722E-04
  rms(prec ) = 0.40469E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1825
 14.6166  8.1193  2.6493  2.2174  1.5538  1.5538  1.5912  0.1635  1.1001  1.1001
  1.1118  0.7987  0.7987  0.7322  0.7322  0.7013  0.7013  0.6350  0.5910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.89194484
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.81261646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81808700
  PAW double counting   =     14411.55233957   -14444.77219898
  entropy T*S    EENTRO =        -0.00475577
  eigenvalues    EBANDS =     -1982.21765672
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44177867 eV

  energy without entropy =     -316.43702290  energy(sigma->0) =     -316.43940079


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




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


    POTLOK:  cpu time      0.8123: real time      0.8172
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     22.1052: real time     22.2824
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     22.9226: real time     23.1046

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) : 0.2178149E-06  (-0.6016477E-08)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6913425 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.802503     -0.898961 electrons x Angstroem
 Tr[quadrupol]     -1077.268436

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.111879 eV
 added-field ion interaction         22.767086 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.89175370
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.83068217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81808097
  PAW double counting   =     14411.54924058   -14444.76909756
  entropy T*S    EENTRO =        -0.00475524
  eigenvalues    EBANDS =     -1982.19939658
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44177845 eV

  energy without entropy =     -316.43702321  energy(sigma->0) =     -316.43940083


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




 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 -63.1489       2 -61.1055       3 -62.0589       4 -60.1535       5 -59.2017
       6 -59.2017       7 -58.2498       8 -60.1535       9 -58.2498      10 -57.2993
      11 -62.0589      12 -61.1055      13 -56.3897      14 -57.2993      15 -56.3897
      16 -63.1489      17 -41.2059      18 -47.2745      19 -44.0613      20 -43.1095
      21 -40.2065      22 -47.2745      23 -45.0133      24 -43.1095      25 -42.1576
      26 -45.9660      27 -45.0133      28 -44.0613      29 -41.2059      30 -40.2065
      31 -45.9660      32 -42.1576      33 -75.6424      34 -75.6424      35 -74.6894
      36 -72.7857      37 -73.7374      38 -73.7374      39 -76.6407      40 -72.7857
      41 -71.8338      42 -71.8338      43 -70.8852      44 -70.8852      45 -69.9863
      46 -69.9863      47 -74.6894      48 -76.6407
 
 
 
 E-fermi :  -4.5676     XC(G=0):  -3.0831     alpha+bet : -1.8851

 Fermi energy:        -4.5676142628

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8842      2.00000
      2     -25.7513      2.00000
      3     -24.8595      2.00000
      4     -24.7286      2.00000
      5     -23.9067      2.00000
      6     -23.7759      2.00000
      7     -22.9548      2.00000
      8     -22.8240      2.00000
      9     -22.0030      2.00000
     10     -21.8722      2.00000
     11     -21.0511      2.00000
     12     -20.9203      2.00000
     13     -20.1000      2.00000
     14     -19.9694      2.00000
     15     -19.1648      2.00000
     16     -19.0495      2.00000
     17     -17.5577      2.00000
     18     -17.5450      2.00000
     19     -16.5182      2.00000
     20     -16.4732      2.00000
     21     -15.5643      2.00000
     22     -15.5172      2.00000
     23     -14.6123      2.00000
     24     -14.5653      2.00000
     25     -13.6605      2.00000
     26     -13.6135      2.00000
     27     -12.7086      2.00000
     28     -12.6616      2.00000
     29     -12.3690      2.00000
     30     -12.1440      2.00000
     31     -12.0999      2.00000
     32     -11.8233      2.00000
     33     -11.7552      2.00000
     34     -11.7074      2.00000
     35     -11.4454      2.00000
     36     -11.4101      2.00000
     37     -11.3171      2.00000
     38     -11.1068      2.00000
     39     -10.9807      2.00000
     40     -10.7733      2.00000
     41     -10.7325      2.00000
     42     -10.6616      2.00000
     43     -10.3848      2.00000
     44     -10.3710      2.00000
     45     -10.3605      2.00000
     46     -10.1494      2.00000
     47     -10.0141      2.00000
     48      -9.8193      2.00000
     49      -9.4304      2.00000
     50      -9.4183      2.00000
     51      -9.4085      2.00000
     52      -9.1973      2.00000
     53      -9.0616      2.00000
     54      -8.8674      2.00000
     55      -8.4784      2.00000
     56      -8.4664      2.00000
     57      -8.4566      2.00000
     58      -8.2455      2.00000
     59      -8.1098      2.00000
     60      -7.9156      2.00000
     61      -7.5266      2.00000
     62      -7.5146      2.00000
     63      -7.5028      2.00000
     64      -7.2928      2.00000
     65      -7.1576      2.00000
     66      -6.9637      2.00000
     67      -6.5745      2.00000
     68      -6.5627      2.00000
     69      -6.5155      2.00000
     70      -6.3175      2.00000
     71      -6.1890      2.00000
     72      -6.0096      2.00000
     73      -5.6193      2.00000
     74      -5.6101      2.00000
     75      -5.3427      2.00000
     76      -5.0437      2.00000
     77      -4.9246      2.00000
     78      -4.7896      2.00000
     79      -4.7025      2.00000
     80      -4.5556      0.39487
     81      -4.5515      0.25351
     82      -4.1819      0.00000
     83      -3.7807      0.00000
     84      -3.5878      0.00000
     85      -3.2199      0.00000
     86      -3.1862      0.00000
     87      -3.1515      0.00000
     88      -2.8242      0.00000
     89      -2.5585      0.00000
     90      -2.5317      0.00000
     91      -2.3702      0.00000
     92      -2.2109      0.00000
     93      -2.1702      0.00000
     94      -2.0442      0.00000
     95      -1.6888      0.00000
     96      -1.5790      0.00000
     97      -1.4575      0.00000
     98      -1.2607      0.00000
     99      -1.0719      0.00000
    100      -0.9210      0.00000
    101      -0.7708      0.00000
    102      -0.6270      0.00000
    103      -0.4961      0.00000
    104      -0.3522      0.00000
    105      -0.3082      0.00000
    106      -0.1192      0.00000
    107       0.1082      0.00000
    108       0.1124      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8625      2.00000
      2     -25.7547      2.00000
      3     -24.8383      2.00000
      4     -24.7321      2.00000
      5     -23.8855      2.00000
      6     -23.7795      2.00000
      7     -22.9336      2.00000
      8     -22.8275      2.00000
      9     -21.9818      2.00000
     10     -21.8758      2.00000
     11     -21.0299      2.00000
     12     -20.9239      2.00000
     13     -20.0789      2.00000
     14     -19.9729      2.00000
     15     -19.1463      2.00000
     16     -19.0528      2.00000
     17     -17.5313      2.00000
     18     -17.5226      2.00000
     19     -16.4924      2.00000
     20     -16.4522      2.00000
     21     -15.5386      2.00000
     22     -15.4969      2.00000
     23     -14.5867      2.00000
     24     -14.5449      2.00000
     25     -13.6349      2.00000
     26     -13.5932      2.00000
     27     -12.6830      2.00000
     28     -12.6413      2.00000
     29     -12.3342      2.00000
     30     -12.1832      2.00000
     31     -12.0650      2.00000
     32     -11.9347      2.00000
     33     -11.7297      2.00000
     34     -11.6873      2.00000
     35     -11.5798      2.00000
     36     -11.5163      2.00000
     37     -11.2654      2.00000
     38     -11.1224      2.00000
     39     -10.9602      2.00000
     40     -10.8765      2.00000
     41     -10.7070      2.00000
     42     -10.6456      2.00000
     43     -10.5265      2.00000
     44     -10.4692      2.00000
     45     -10.3057      2.00000
     46     -10.1643      2.00000
     47      -9.9991      2.00000
     48      -9.9186      2.00000
     49      -9.5725      2.00000
     50      -9.5144      2.00000
     51      -9.3535      2.00000
     52      -9.2122      2.00000
     53      -9.0470      2.00000
     54      -8.9665      2.00000
     55      -8.6205      2.00000
     56      -8.5624      2.00000
     57      -8.4017      2.00000
     58      -8.2604      2.00000
     59      -8.0952      2.00000
     60      -8.0147      2.00000
     61      -7.6687      2.00000
     62      -7.6106      2.00000
     63      -7.4479      2.00000
     64      -7.3076      2.00000
     65      -7.1429      2.00000
     66      -7.0626      2.00000
     67      -6.7164      2.00000
     68      -6.6586      2.00000
     69      -6.4607      2.00000
     70      -6.3318      2.00000
     71      -6.1750      2.00000
     72      -6.1068      2.00000
     73      -5.7596      2.00000
     74      -5.7028      2.00000
     75      -5.2863      2.00000
     76      -5.0680      2.00000
     77      -5.0076      2.00000
     78      -4.7030      2.00000
     79      -4.6669      2.00000
     80      -4.5989      1.97303
     81      -4.5810      1.65631
     82      -4.0173      0.00000
     83      -3.9039      0.00000
     84      -3.5978      0.00000
     85      -3.4308      0.00000
     86      -3.0028      0.00000
     87      -2.8074      0.00000
     88      -2.7703      0.00000
     89      -2.4724      0.00000
     90      -2.4524      0.00000
     91      -2.3953      0.00000
     92      -2.0956      0.00000
     93      -2.0617      0.00000
     94      -1.9965      0.00000
     95      -1.8143      0.00000
     96      -1.4639      0.00000
     97      -1.3839      0.00000
     98      -1.3225      0.00000
     99      -1.1090      0.00000
    100      -0.8623      0.00000
    101      -0.5529      0.00000
    102      -0.5108      0.00000
    103      -0.5036      0.00000
    104      -0.4285      0.00000
    105      -0.1565      0.00000
    106      -0.0258      0.00000
    107       0.0895      0.00000
    108       0.3748      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8143      2.00000
      2     -25.7729      2.00000
      3     -24.7912      2.00000
      4     -24.7504      2.00000
      5     -23.8385      2.00000
      6     -23.7978      2.00000
      7     -22.8865      2.00000
      8     -22.8459      2.00000
      9     -21.9348      2.00000
     10     -21.8941      2.00000
     11     -20.9829      2.00000
     12     -20.9422      2.00000
     13     -20.0319      2.00000
     14     -19.9912      2.00000
     15     -19.1052      2.00000
     16     -19.0693      2.00000
     17     -17.4879      2.00000
     18     -17.4856      2.00000
     19     -16.4428      2.00000
     20     -16.4249      2.00000
     21     -15.4892      2.00000
     22     -15.4708      2.00000
     23     -14.5373      2.00000
     24     -14.5189      2.00000
     25     -13.5855      2.00000
     26     -13.5671      2.00000
     27     -12.6336      2.00000
     28     -12.6153      2.00000
     29     -12.3273      2.00000
     30     -12.2850      2.00000
     31     -11.9850      2.00000
     32     -11.9460      2.00000
     33     -11.8329      2.00000
     34     -11.7347      2.00000
     35     -11.6803      2.00000
     36     -11.6617      2.00000
     37     -11.1987      2.00000
     38     -11.1661      2.00000
     39     -10.9264      2.00000
     40     -10.8982      2.00000
     41     -10.7816      2.00000
     42     -10.6944      2.00000
     43     -10.6553      2.00000
     44     -10.6292      2.00000
     45     -10.2319      2.00000
     46     -10.2042      2.00000
     47      -9.9702      2.00000
     48      -9.9408      2.00000
     49      -9.8262      2.00000
     50      -9.7378      2.00000
     51      -9.2795      2.00000
     52      -9.2521      2.00000
     53      -9.0181      2.00000
     54      -8.9888      2.00000
     55      -8.8742      2.00000
     56      -8.7858      2.00000
     57      -8.3276      2.00000
     58      -8.3002      2.00000
     59      -8.0663      2.00000
     60      -8.0370      2.00000
     61      -7.9224      2.00000
     62      -7.8340      2.00000
     63      -7.3740      2.00000
     64      -7.3471      2.00000
     65      -7.1141      2.00000
     66      -7.0848      2.00000
     67      -6.9697      2.00000
     68      -6.8820      2.00000
     69      -6.3909      2.00000
     70      -6.3699      2.00000
     71      -6.1515      2.00000
     72      -6.1226      2.00000
     73      -6.0058      2.00000
     74      -5.9247      2.00000
     75      -5.2145      2.00000
     76      -5.1604      2.00000
     77      -5.0247      2.00000
     78      -4.8266      2.00000
     79      -4.7115      2.00000
     80      -4.7084      2.00000
     81      -4.3601      0.00000
     82      -4.1752      0.00000
     83      -3.8972      0.00000
     84      -3.7558      0.00000
     85      -3.0054      0.00000
     86      -2.8561      0.00000
     87      -2.8115      0.00000
     88      -2.6133      0.00000
     89      -2.5357      0.00000
     90      -2.0376      0.00000
     91      -1.9628      0.00000
     92      -1.8622      0.00000
     93      -1.7723      0.00000
     94      -1.6960      0.00000
     95      -1.5557      0.00000
     96      -1.4238      0.00000
     97      -1.0850      0.00000
     98      -1.0174      0.00000
     99      -0.9110      0.00000
    100      -0.8209      0.00000
    101      -0.6652      0.00000
    102      -0.5881      0.00000
    103      -0.5815      0.00000
    104      -0.1336      0.00000
    105      -0.1224      0.00000
    106       0.0411      0.00000
    107       0.1324      0.00000
    108       0.1679      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.8718      2.00000
      2     -25.7643      2.00000
      3     -24.8473      2.00000
      4     -24.7414      2.00000
      5     -23.8945      2.00000
      6     -23.7887      2.00000
      7     -22.9426      2.00000
      8     -22.8368      2.00000
      9     -21.9908      2.00000
     10     -21.8850      2.00000
     11     -21.0389      2.00000
     12     -20.9331      2.00000
     13     -20.0878      2.00000
     14     -19.9822      2.00000
     15     -19.1540      2.00000
     16     -19.0607      2.00000
     17     -17.5537      2.00000
     18     -17.5435      2.00000
     19     -16.5130      2.00000
     20     -16.4762      2.00000
     21     -15.5593      2.00000
     22     -15.5211      2.00000
     23     -14.6073      2.00000
     24     -14.5692      2.00000
     25     -13.6555      2.00000
     26     -13.6174      2.00000
     27     -12.7036      2.00000
     28     -12.6656      2.00000
     29     -12.3919      2.00000
     30     -12.1904      2.00000
     31     -12.0063      2.00000
     32     -11.7867      2.00000
     33     -11.7503      2.00000
     34     -11.7116      2.00000
     35     -11.4997      2.00000
     36     -11.4528      2.00000
     37     -11.3004      2.00000
     38     -11.1268      2.00000
     39     -10.9293      2.00000
     40     -10.7376      2.00000
     41     -10.7269      2.00000
     42     -10.6696      2.00000
     43     -10.4485      2.00000
     44     -10.4125      2.00000
     45     -10.3364      2.00000
     46     -10.1689      2.00000
     47      -9.9683      2.00000
     48      -9.7838      2.00000
     49      -9.4936      2.00000
     50      -9.4597      2.00000
     51      -9.3840      2.00000
     52      -9.2169      2.00000
     53      -9.0161      2.00000
     54      -8.8319      2.00000
     55      -8.5416      2.00000
     56      -8.5078      2.00000
     57      -8.4321      2.00000
     58      -8.2650      2.00000
     59      -8.0643      2.00000
     60      -7.8801      2.00000
     61      -7.5898      2.00000
     62      -7.5560      2.00000
     63      -7.4782      2.00000
     64      -7.3121      2.00000
     65      -7.1120      2.00000
     66      -6.9282      2.00000
     67      -6.6375      2.00000
     68      -6.6041      2.00000
     69      -6.4902      2.00000
     70      -6.3355      2.00000
     71      -6.1452      2.00000
     72      -5.9742      2.00000
     73      -5.6805      2.00000
     74      -5.6513      2.00000
     75      -5.3013      2.00000
     76      -5.0569      2.00000
     77      -4.8916      2.00000
     78      -4.6981      2.00000
     79      -4.6741      2.00000
     80      -4.5934      1.93160
     81      -4.5794      1.59419
     82      -4.1553      0.00000
     83      -3.6435      0.00000
     84      -3.5377      0.00000
     85      -3.2409      0.00000
     86      -3.0594      0.00000
     87      -3.0288      0.00000
     88      -2.6923      0.00000
     89      -2.6457      0.00000
     90      -2.4755      0.00000
     91      -2.3510      0.00000
     92      -2.2479      0.00000
     93      -2.1023      0.00000
     94      -2.0806      0.00000
     95      -1.6001      0.00000
     96      -1.5220      0.00000
     97      -1.4842      0.00000
     98      -1.1506      0.00000
     99      -1.1120      0.00000
    100      -1.0168      0.00000
    101      -0.9774      0.00000
    102      -0.7965      0.00000
    103      -0.5787      0.00000
    104      -0.5700      0.00000
    105      -0.5287      0.00000
    106      -0.3465      0.00000
    107      -0.1983      0.00000
    108      -0.1594      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.8523      2.00000
      2     -25.7651      2.00000
      3     -24.8283      2.00000
      4     -24.7424      2.00000
      5     -23.8756      2.00000
      6     -23.7898      2.00000
      7     -22.9236      2.00000
      8     -22.8378      2.00000
      9     -21.9718      2.00000
     10     -21.8860      2.00000
     11     -21.0200      2.00000
     12     -20.9342      2.00000
     13     -20.0689      2.00000
     14     -19.9832      2.00000
     15     -19.1375      2.00000
     16     -19.0619      2.00000
     17     -17.5296      2.00000
     18     -17.5224      2.00000
     19     -16.4881      2.00000
     20     -16.4554      2.00000
     21     -15.5344      2.00000
     22     -15.5005      2.00000
     23     -14.5825      2.00000
     24     -14.5486      2.00000
     25     -13.6307      2.00000
     26     -13.5968      2.00000
     27     -12.6788      2.00000
     28     -12.6449      2.00000
     29     -12.3435      2.00000
     30     -12.2205      2.00000
     31     -12.0845      2.00000
     32     -11.8088      2.00000
     33     -11.7254      2.00000
     34     -11.7077      2.00000
     35     -11.6911      2.00000
     36     -11.4528      2.00000
     37     -11.2659      2.00000
     38     -11.1449      2.00000
     39     -10.9848      2.00000
     40     -10.7579      2.00000
     41     -10.7015      2.00000
     42     -10.6640      2.00000
     43     -10.6516      2.00000
     44     -10.4024      2.00000
     45     -10.3061      2.00000
     46     -10.1853      2.00000
     47     -10.0227      2.00000
     48      -9.8020      2.00000
     49      -9.7091      2.00000
     50      -9.4485      2.00000
     51      -9.3540      2.00000
     52      -9.2332      2.00000
     53      -9.0704      2.00000
     54      -8.8500      2.00000
     55      -8.7571      2.00000
     56      -8.4965      2.00000
     57      -8.4022      2.00000
     58      -8.2814      2.00000
     59      -8.1186      2.00000
     60      -7.8982      2.00000
     61      -7.8053      2.00000
     62      -7.5447      2.00000
     63      -7.4485      2.00000
     64      -7.3284      2.00000
     65      -7.1663      2.00000
     66      -6.9461      2.00000
     67      -6.8531      2.00000
     68      -6.5926      2.00000
     69      -6.4641      2.00000
     70      -6.3518      2.00000
     71      -6.1981      2.00000
     72      -5.9895      2.00000
     73      -5.8945      2.00000
     74      -5.6379      2.00000
     75      -5.2933      2.00000
     76      -5.1023      2.00000
     77      -4.9440      2.00000
     78      -4.7237      2.00000
     79      -4.6937      2.00000
     80      -4.5672      0.97416
     81      -4.5141      0.00015
     82      -4.0242      0.00000
     83      -3.8940      0.00000
     84      -3.6504      0.00000
     85      -3.2974      0.00000
     86      -3.0316      0.00000
     87      -2.6629      0.00000
     88      -2.6428      0.00000
     89      -2.5519      0.00000
     90      -2.4473      0.00000
     91      -2.3186      0.00000
     92      -2.2019      0.00000
     93      -2.0835      0.00000
     94      -1.8747      0.00000
     95      -1.6866      0.00000
     96      -1.5776      0.00000
     97      -1.3644      0.00000
     98      -1.2310      0.00000
     99      -1.1314      0.00000
    100      -0.7367      0.00000
    101      -0.7081      0.00000
    102      -0.6250      0.00000
    103      -0.6140      0.00000
    104      -0.4286      0.00000
    105      -0.4030      0.00000
    106      -0.2366      0.00000
    107      -0.1794      0.00000
    108       0.0155      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.8102      2.00000
      2     -25.7768      2.00000
      3     -24.7872      2.00000
      4     -24.7543      2.00000
      5     -23.8345      2.00000
      6     -23.8016      2.00000
      7     -22.8826      2.00000
      8     -22.8497      2.00000
      9     -21.9308      2.00000
     10     -21.8979      2.00000
     11     -20.9789      2.00000
     12     -20.9460      2.00000
     13     -20.0279      2.00000
     14     -19.9951      2.00000
     15     -19.1017      2.00000
     16     -19.0727      2.00000
     17     -17.4898      2.00000
     18     -17.4878      2.00000
     19     -16.4413      2.00000
     20     -16.4269      2.00000
     21     -15.4875      2.00000
     22     -15.4725      2.00000
     23     -14.5356      2.00000
     24     -14.5206      2.00000
     25     -13.5838      2.00000
     26     -13.5688      2.00000
     27     -12.6319      2.00000
     28     -12.6169      2.00000
     29     -12.3205      2.00000
     30     -12.3063      2.00000
     31     -12.1471      2.00000
     32     -11.9783      2.00000
     33     -11.7335      2.00000
     34     -11.6785      2.00000
     35     -11.6633      2.00000
     36     -11.5857      2.00000
     37     -11.2235      2.00000
     38     -11.1909      2.00000
     39     -11.0613      2.00000
     40     -10.9347      2.00000
     41     -10.6866      2.00000
     42     -10.6515      2.00000
     43     -10.6301      2.00000
     44     -10.5374      2.00000
     45     -10.2613      2.00000
     46     -10.2267      2.00000
     47     -10.1007      2.00000
     48      -9.9787      2.00000
     49      -9.7309      2.00000
     50      -9.5823      2.00000
     51      -9.3089      2.00000
     52      -9.2744      2.00000
     53      -9.1485      2.00000
     54      -9.0267      2.00000
     55      -8.7789      2.00000
     56      -8.6303      2.00000
     57      -8.3571      2.00000
     58      -8.3225      2.00000
     59      -8.1967      2.00000
     60      -8.0749      2.00000
     61      -7.8271      2.00000
     62      -7.6785      2.00000
     63      -7.4040      2.00000
     64      -7.3696      2.00000
     65      -7.2440      2.00000
     66      -7.1224      2.00000
     67      -6.8750      2.00000
     68      -6.7262      2.00000
     69      -6.4316      2.00000
     70      -6.3960      2.00000
     71      -6.2670      2.00000
     72      -6.1537      2.00000
     73      -5.9170      2.00000
     74      -5.7687      2.00000
     75      -5.3073      2.00000
     76      -5.2385      2.00000
     77      -4.9178      2.00000
     78      -4.8128      2.00000
     79      -4.6933      2.00000
     80      -4.6578      2.00000
     81      -4.4420      0.00000
     82      -4.2752      0.00000
     83      -3.8739      0.00000
     84      -3.7731      0.00000
     85      -3.1516      0.00000
     86      -2.9901      0.00000
     87      -2.7203      0.00000
     88      -2.5138      0.00000
     89      -2.4856      0.00000
     90      -2.1793      0.00000
     91      -2.0009      0.00000
     92      -1.9405      0.00000
     93      -1.6397      0.00000
     94      -1.5499      0.00000
     95      -1.5106      0.00000
     96      -1.3041      0.00000
     97      -1.2266      0.00000
     98      -1.0434      0.00000
     99      -0.9038      0.00000
    100      -0.6861      0.00000
    101      -0.6037      0.00000
    102      -0.5342      0.00000
    103      -0.4596      0.00000
    104      -0.2746      0.00000
    105      -0.0907      0.00000
    106       0.0491      0.00000
    107       0.2645      0.00000
    108       0.2673      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.8390      2.00000
      2     -25.7980      2.00000
      3     -24.8151      2.00000
      4     -24.7746      2.00000
      5     -23.8623      2.00000
      6     -23.8219      2.00000
      7     -22.9103      2.00000
      8     -22.8699      2.00000
      9     -21.9586      2.00000
     10     -21.9182      2.00000
     11     -21.0067      2.00000
     12     -20.9663      2.00000
     13     -20.0557      2.00000
     14     -20.0153      2.00000
     15     -19.1256      2.00000
     16     -19.0900      2.00000
     17     -17.5460      2.00000
     18     -17.5422      2.00000
     19     -16.5000      2.00000
     20     -16.4858      2.00000
     21     -15.5467      2.00000
     22     -15.5320      2.00000
     23     -14.5948      2.00000
     24     -14.5802      2.00000
     25     -13.6430      2.00000
     26     -13.6284      2.00000
     27     -12.6911      2.00000
     28     -12.6765      2.00000
     29     -12.3768      2.00000
     30     -12.2928      2.00000
     31     -11.8255      2.00000
     32     -11.7377      2.00000
     33     -11.7229      2.00000
     34     -11.6884      2.00000
     35     -11.6412      2.00000
     36     -11.5610      2.00000
     37     -11.2502      2.00000
     38     -11.1818      2.00000
     39     -10.7897      2.00000
     40     -10.7112      2.00000
     41     -10.6894      2.00000
     42     -10.6418      2.00000
     43     -10.6066      2.00000
     44     -10.5178      2.00000
     45     -10.2826      2.00000
     46     -10.2203      2.00000
     47      -9.8336      2.00000
     48      -9.6883      2.00000
     49      -9.6510      2.00000
     50      -9.5647      2.00000
     51      -9.3301      2.00000
     52      -9.2682      2.00000
     53      -8.8815      2.00000
     54      -8.7363      2.00000
     55      -8.6991      2.00000
     56      -8.6127      2.00000
     57      -8.3782      2.00000
     58      -8.3163      2.00000
     59      -7.9297      2.00000
     60      -7.7845      2.00000
     61      -7.7472      2.00000
     62      -7.6609      2.00000
     63      -7.4244      2.00000
     64      -7.3629      2.00000
     65      -6.9772      2.00000
     66      -6.8326      2.00000
     67      -6.7947      2.00000
     68      -6.7090      2.00000
     69      -6.4379      2.00000
     70      -6.3818      2.00000
     71      -6.0142      2.00000
     72      -5.8790      2.00000
     73      -5.8348      2.00000
     74      -5.7559      2.00000
     75      -5.2036      2.00000
     76      -5.1084      2.00000
     77      -4.8033      2.00000
     78      -4.6896      2.00000
     79      -4.6797      2.00000
     80      -4.6368      2.00000
     81      -4.3971      0.00000
     82      -4.1735      0.00000
     83      -3.4219      0.00000
     84      -3.3253      0.00000
     85      -3.3091      0.00000
     86      -3.0010      0.00000
     87      -2.8247      0.00000
     88      -2.5932      0.00000
     89      -2.5428      0.00000
     90      -2.3376      0.00000
     91      -2.3133      0.00000
     92      -2.1865      0.00000
     93      -1.8965      0.00000
     94      -1.8741      0.00000
     95      -1.8468      0.00000
     96      -1.7459      0.00000
     97      -1.5925      0.00000
     98      -1.3815      0.00000
     99      -1.3400      0.00000
    100      -1.2751      0.00000
    101      -1.2250      0.00000
    102      -0.8988      0.00000
    103      -0.7706      0.00000
    104      -0.7566      0.00000
    105      -0.6603      0.00000
    106      -0.4295      0.00000
    107      -0.2728      0.00000
    108      -0.1606      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.8256      2.00000
      2     -25.7923      2.00000
      3     -24.8020      2.00000
      4     -24.7692      2.00000
      5     -23.8493      2.00000
      6     -23.8165      2.00000
      7     -22.8974      2.00000
      8     -22.8646      2.00000
      9     -21.9456      2.00000
     10     -21.9128      2.00000
     11     -20.9937      2.00000
     12     -20.9609      2.00000
     13     -20.0427      2.00000
     14     -20.0100      2.00000
     15     -19.1144      2.00000
     16     -19.0855      2.00000
     17     -17.5258      2.00000
     18     -17.5230      2.00000
     19     -16.4772      2.00000
     20     -16.4646      2.00000
     21     -15.5235      2.00000
     22     -15.5105      2.00000
     23     -14.5716      2.00000
     24     -14.5586      2.00000
     25     -13.6198      2.00000
     26     -13.6068      2.00000
     27     -12.6679      2.00000
     28     -12.6549      2.00000
     29     -12.3461      2.00000
     30     -12.2970      2.00000
     31     -12.0120      2.00000
     32     -11.8715      2.00000
     33     -11.7145      2.00000
     34     -11.7013      2.00000
     35     -11.6202      2.00000
     36     -11.4816      2.00000
     37     -11.2459      2.00000
     38     -11.1962      2.00000
     39     -10.9419      2.00000
     40     -10.8269      2.00000
     41     -10.6866      2.00000
     42     -10.6675      2.00000
     43     -10.5749      2.00000
     44     -10.4339      2.00000
     45     -10.2835      2.00000
     46     -10.2340      2.00000
     47      -9.9836      2.00000
     48      -9.8715      2.00000
     49      -9.6201      2.00000
     50      -9.4798      2.00000
     51      -9.3313      2.00000
     52      -9.2818      2.00000
     53      -9.0315      2.00000
     54      -8.9195      2.00000
     55      -8.6681      2.00000
     56      -8.5279      2.00000
     57      -8.3794      2.00000
     58      -8.3300      2.00000
     59      -8.0797      2.00000
     60      -7.9677      2.00000
     61      -7.7163      2.00000
     62      -7.5761      2.00000
     63      -7.4259      2.00000
     64      -7.3767      2.00000
     65      -7.1274      2.00000
     66      -7.0155      2.00000
     67      -6.7641      2.00000
     68      -6.6239      2.00000
     69      -6.4450      2.00000
     70      -6.3981      2.00000
     71      -6.1601      2.00000
     72      -6.0528      2.00000
     73      -5.8083      2.00000
     74      -5.6691      2.00000
     75      -5.2660      2.00000
     76      -5.1871      2.00000
     77      -4.8413      2.00000
     78      -4.7808      2.00000
     79      -4.6525      2.00000
     80      -4.5856      1.79657
     81      -4.3290      0.00000
     82      -4.1162      0.00000
     83      -3.8298      0.00000
     84      -3.7478      0.00000
     85      -3.0207      0.00000
     86      -2.9519      0.00000
     87      -2.7828      0.00000
     88      -2.6572      0.00000
     89      -2.4687      0.00000
     90      -2.3442      0.00000
     91      -2.2205      0.00000
     92      -2.0002      0.00000
     93      -1.9358      0.00000
     94      -1.7962      0.00000
     95      -1.5325      0.00000
     96      -1.5031      0.00000
     97      -1.4865      0.00000
     98      -1.4122      0.00000
     99      -1.3367      0.00000
    100      -1.0481      0.00000
    101      -0.9544      0.00000
    102      -0.9086      0.00000
    103      -0.8431      0.00000
    104      -0.5497      0.00000
    105      -0.4394      0.00000
    106      -0.3883      0.00000
    107      -0.3640      0.00000
    108      -0.0963      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.7998      2.00000
      2     -25.7870      2.00000
      3     -24.7770      2.00000
      4     -24.7644      2.00000
      5     -23.8243      2.00000
      6     -23.8117      2.00000
      7     -22.8724      2.00000
      8     -22.8598      2.00000
      9     -21.9206      2.00000
     10     -21.9080      2.00000
     11     -20.9687      2.00000
     12     -20.9561      2.00000
     13     -20.0177      2.00000
     14     -20.0052      2.00000
     15     -19.0927      2.00000
     16     -19.0817      2.00000
     17     -17.4925      2.00000
     18     -17.4917      2.00000
     19     -16.4372      2.00000
     20     -16.4318      2.00000
     21     -15.4829      2.00000
     22     -15.4771      2.00000
     23     -14.5310      2.00000
     24     -14.5252      2.00000
     25     -13.5792      2.00000
     26     -13.5734      2.00000
     27     -12.6273      2.00000
     28     -12.6215      2.00000
     29     -12.3443      2.00000
     30     -12.3412      2.00000
     31     -12.1791      2.00000
     32     -12.1052      2.00000
     33     -11.6736      2.00000
     34     -11.6678      2.00000
     35     -11.5464      2.00000
     36     -11.4892      2.00000
     37     -11.2738      2.00000
     38     -11.2528      2.00000
     39     -11.0772      2.00000
     40     -11.0387      2.00000
     41     -10.6425      2.00000
     42     -10.6342      2.00000
     43     -10.4996      2.00000
     44     -10.4413      2.00000
     45     -10.3148      2.00000
     46     -10.2895      2.00000
     47     -10.1145      2.00000
     48     -10.0800      2.00000
     49      -9.5449      2.00000
     50      -9.4869      2.00000
     51      -9.3625      2.00000
     52      -9.3371      2.00000
     53      -9.1622      2.00000
     54      -9.1279      2.00000
     55      -8.5929      2.00000
     56      -8.5350      2.00000
     57      -8.4107      2.00000
     58      -8.3852      2.00000
     59      -8.2104      2.00000
     60      -8.1760      2.00000
     61      -7.6411      2.00000
     62      -7.5832      2.00000
     63      -7.4582      2.00000
     64      -7.4326      2.00000
     65      -7.2575      2.00000
     66      -7.2233      2.00000
     67      -6.6890      2.00000
     68      -6.6309      2.00000
     69      -6.4928      2.00000
     70      -6.4662      2.00000
     71      -6.2737      2.00000
     72      -6.2435      2.00000
     73      -5.7328      2.00000
     74      -5.6745      2.00000
     75      -5.3789      2.00000
     76      -5.3481      2.00000
     77      -4.8287      2.00000
     78      -4.8082      2.00000
     79      -4.6322      2.00000
     80      -4.6019      1.98458
     81      -4.5278      0.00489
     82      -4.4563      0.00000
     83      -3.8409      0.00000
     84      -3.8079      0.00000
     85      -3.2692      0.00000
     86      -3.1977      0.00000
     87      -2.5948      0.00000
     88      -2.5316      0.00000
     89      -2.3201      0.00000
     90      -2.2103      0.00000
     91      -2.1930      0.00000
     92      -2.0134      0.00000
     93      -1.5525      0.00000
     94      -1.5118      0.00000
     95      -1.2913      0.00000
     96      -1.2155      0.00000
     97      -1.1213      0.00000
     98      -0.9841      0.00000
     99      -0.6942      0.00000
    100      -0.5987      0.00000
    101      -0.5595      0.00000
    102      -0.5477      0.00000
    103      -0.3545      0.00000
    104      -0.3364      0.00000
    105      -0.2591      0.00000
    106      -0.1211      0.00000
    107      -0.0590      0.00000
    108       0.2469      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
 10.528  14.007   0.002  -0.002   0.000  -0.011   0.008  -0.000
 14.007  18.636   0.003  -0.002   0.000  -0.014   0.011  -0.000
  0.002   0.003  -4.614   0.017  -0.000   9.017  -0.026   0.000
 -0.002  -0.002   0.017  -4.618  -0.000  -0.026   9.025   0.000
  0.000   0.000  -0.000  -0.000  -4.600   0.000   0.000   8.996
 -0.011  -0.014   9.017  -0.026   0.000 -19.777   0.040  -0.000
  0.008   0.011  -0.026   9.025   0.000   0.040 -19.789  -0.000
 -0.000  -0.000   0.000   0.000   8.996  -0.000  -0.000 -19.746
 total augmentation occupancy for first ion, spin component:           1
  8.627  -3.880   0.807  -0.872   0.000   0.149  -0.164   0.000
 -3.880   1.866  -0.504   0.533   0.000  -0.090   0.099   0.000
  0.807  -0.504   1.717  -0.544   0.000   0.150  -0.086   0.000
 -0.872   0.533  -0.544   1.824   0.000  -0.087   0.170   0.000
  0.000   0.000   0.000   0.000   1.206   0.000   0.000   0.074
  0.149  -0.090   0.150  -0.087   0.000   0.016  -0.013   0.000
 -0.164   0.099  -0.086   0.170   0.000  -0.013   0.019   0.000
  0.000   0.000   0.000   0.000   0.074   0.000   0.000   0.005


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


    CHARGE:  cpu time      2.1153: real time      2.1300
    FORLOC:  cpu time      0.2129: real time      0.2138
    FORNL :  cpu time      5.6683: real time      5.7117
    STRESS:  cpu time     24.9201: real time     25.1209
    FORCOR:  cpu time      0.9305: real time      0.9365
    FORHAR:  cpu time      0.4103: real time      0.4127
    MIXING:  cpu time      0.0436: real time      0.0439
    OFIELD:  cpu time      0.0002: real time      0.0003

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

         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)   -3.07684

 E6    (eV) :    -2.2972
 E8    (eV) :    -0.7796
 % E8        : 25.34
    FORVDW:  cpu time      0.2454: real time      0.2467

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    67.23655    67.23655    67.23655
  Ewald  187882.26519190140.51157************     0.00000 -2330.63639    -0.00000
  Hartree190556.58245191246.35409************     0.00000  -641.28154    -0.00000
  E(xc)    -626.06357  -615.41572  -612.90583     0.00000   -11.46566     0.00000
  Local  ************************378114.74229     0.00000  2697.53077     0.00000
  n-local  -221.14839  -259.97324  -269.88106    -0.17177    42.87770    -0.27729
  augment     9.02501     8.86157     8.77075    -0.00000     0.30109     0.00000
  Kinetic  2797.05566  2584.89097  2529.96448     0.04141   240.11416     1.20924
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.96263    -3.69939    -3.31379    -0.00000    -0.21397    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.33971     2.40109     2.89414     0.00000    -2.77386     0.00000
  in kB      -0.32107     2.26939     2.73540     0.00000    -2.62171     0.00000
  external pressure =        1.56 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1695.16
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  6.376181981  0.000000000     0.000000000  0.156833667  0.140005486
     0.000000000-59.057719268 66.156255296     0.000000000  0.000000000  0.015115729

  length of vectors
     4.018630062  6.376181981 88.681815047     0.248841019  0.210234001  0.015115729


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.227E-14 0.908E+02 -.135E+04   -.620E-14 -.946E+02 0.136E+04   -.214E-18 0.322E+01 -.266E+01   -.178E-13 0.160E-04 -.339E-04
   -.777E-15 0.894E+02 -.661E+03   -.556E-14 -.933E+02 0.666E+03   0.141E-18 0.411E+01 -.450E+01   -.714E-14 0.124E-04 -.233E-02
   0.481E-13 0.894E+02 -.101E+04   -.266E-14 -.933E+02 0.101E+04   0.268E-18 0.410E+01 -.449E+01   -.280E-13 -.221E-05 -.197E-02
   0.366E-13 0.894E+02 -.313E+03   -.161E-14 -.933E+02 0.317E+03   0.138E-17 0.411E+01 -.450E+01   -.129E-13 0.139E-04 -.186E-02
   0.267E-14 0.894E+02 0.360E+02   -.594E-14 -.933E+02 -.311E+02   -.112E-17 0.411E+01 -.450E+01   0.375E-15 0.830E-05 -.174E-02
   0.448E-13 0.894E+02 0.360E+02   -.278E-14 -.933E+02 -.311E+02   0.166E-17 0.411E+01 -.450E+01   -.155E-13 0.830E-05 -.174E-02
   0.319E-14 0.894E+02 0.385E+03   -.241E-14 -.933E+02 -.380E+03   -.946E-18 0.411E+01 -.450E+01   0.356E-14 0.115E-04 -.252E-02
   -.171E-14 0.894E+02 -.313E+03   0.316E-14 -.933E+02 0.317E+03   -.153E-17 0.411E+01 -.450E+01   0.395E-14 0.139E-04 -.186E-02
   0.462E-13 0.894E+02 0.385E+03   0.214E-14 -.933E+02 -.380E+03   0.130E-17 0.411E+01 -.450E+01   -.140E-13 0.115E-04 -.252E-02
   0.797E-15 0.894E+02 0.733E+03   -.536E-14 -.933E+02 -.728E+03   -.647E-18 0.412E+01 -.450E+01   0.116E-13 -.355E-04 -.303E-02
   0.278E-14 0.894E+02 -.101E+04   0.304E-14 -.933E+02 0.101E+04   0.369E-18 0.410E+01 -.449E+01   -.920E-14 -.221E-05 -.197E-02
   0.470E-13 0.894E+02 -.661E+03   0.350E-14 -.933E+02 0.666E+03   0.225E-18 0.411E+01 -.450E+01   -.237E-13 0.124E-04 -.233E-02
   0.550E-13 0.890E+02 0.108E+04   -.539E-14 -.931E+02 -.107E+04   -.231E-17 0.353E+01 -.443E+01   -.100E-14 0.416E-03 -.226E-02
   0.390E-13 0.894E+02 0.733E+03   -.151E-14 -.933E+02 -.728E+03   -.617E-18 0.412E+01 -.450E+01   -.504E-14 -.355E-04 -.303E-02
   -.846E-15 0.890E+02 0.108E+04   -.153E-14 -.931E+02 -.107E+04   -.444E-18 0.353E+01 -.443E+01   0.168E-13 0.416E-03 -.226E-02
   0.273E-13 0.908E+02 -.135E+04   0.147E-14 -.946E+02 0.136E+04   -.492E-19 0.322E+01 -.266E+01   -.365E-13 0.160E-04 -.339E-04
   0.638E-14 0.218E+02 0.161E+03   0.265E-15 -.257E+02 -.157E+03   -.327E-19 0.402E+01 -.446E+01   -.153E-14 0.104E-04 -.766E-03
   -.410E-15 0.283E+02 -.359E+03   -.132E-14 -.318E+02 0.364E+03   0.284E-19 0.398E+01 -.439E+01   -.202E-14 -.423E-04 0.203E-03
   0.610E-14 0.218E+02 -.100E+03   -.114E-14 -.257E+02 0.104E+03   -.735E-20 0.402E+01 -.446E+01   -.182E-14 -.305E-05 -.490E-03
   0.768E-15 0.218E+02 -.129E+02   0.961E-15 -.257E+02 0.173E+02   -.573E-19 0.402E+01 -.446E+01   0.964E-15 -.856E-05 -.399E-03
   0.755E-14 0.218E+02 0.248E+03   -.233E-15 -.257E+02 -.244E+03   -.155E-18 0.402E+01 -.447E+01   -.104E-14 0.885E-04 -.733E-03
   0.333E-14 0.283E+02 -.359E+03   -.125E-14 -.318E+02 0.364E+03   0.487E-20 0.398E+01 -.439E+01   -.481E-14 -.423E-04 0.203E-03
   -.276E-15 0.218E+02 -.187E+03   -.110E-14 -.257E+02 0.192E+03   -.975E-20 0.402E+01 -.446E+01   -.400E-15 0.320E-05 -.590E-03
   0.544E-14 0.218E+02 -.129E+02   0.109E-14 -.257E+02 0.173E+02   0.692E-19 0.402E+01 -.446E+01   -.202E-14 -.856E-05 -.399E-03
   -.176E-15 0.218E+02 0.742E+02   -.477E-15 -.257E+02 -.699E+02   -.742E-20 0.402E+01 -.446E+01   0.162E-14 -.408E-05 -.567E-03
   0.480E-15 0.218E+02 -.274E+03   -.203E-15 -.257E+02 0.279E+03   0.971E-19 0.402E+01 -.446E+01   -.414E-15 0.402E-05 -.425E-03
   0.817E-14 0.218E+02 -.187E+03   0.893E-15 -.257E+02 0.192E+03   -.164E-19 0.402E+01 -.446E+01   -.356E-14 0.320E-05 -.590E-03
   0.328E-15 0.218E+02 -.100E+03   -.808E-15 -.257E+02 0.104E+03   -.309E-19 0.402E+01 -.446E+01   0.131E-14 -.305E-05 -.490E-03
   0.264E-15 0.218E+02 0.161E+03   0.527E-15 -.257E+02 -.157E+03   -.181E-19 0.402E+01 -.446E+01   0.149E-14 0.104E-04 -.766E-03
   0.168E-15 0.218E+02 0.248E+03   0.386E-16 -.257E+02 -.244E+03   0.137E-18 0.402E+01 -.447E+01   0.230E-14 0.885E-04 -.733E-03
   0.946E-14 0.218E+02 -.274E+03   -.380E-15 -.257E+02 0.279E+03   0.888E-19 0.402E+01 -.446E+01   -.396E-14 0.402E-05 -.425E-03
   0.455E-14 0.218E+02 0.742E+02   -.227E-15 -.257E+02 -.699E+02   0.294E-19 0.402E+01 -.446E+01   -.167E-14 -.408E-05 -.567E-03
   -.177E-14 -.934E+02 -.913E+03   -.669E-14 0.119E+03 0.885E+03   -.178E-17 -.252E+02 0.287E+02   -.215E-13 0.343E-04 -.278E-02
   0.795E-13 -.934E+02 -.913E+03   0.605E-14 0.119E+03 0.885E+03   0.289E-17 -.252E+02 0.287E+02   -.507E-13 0.343E-04 -.278E-02
   0.734E-13 -.934E+02 -.478E+03   0.145E-15 0.119E+03 0.450E+03   0.128E-17 -.252E+02 0.287E+02   -.480E-13 0.901E-05 -.278E-02
   0.785E-13 -.934E+02 0.394E+03   -.245E-14 0.119E+03 -.422E+03   0.131E-17 -.252E+02 0.287E+02   -.430E-13 0.654E-05 -.239E-02
   0.605E-13 -.934E+02 -.421E+02   -.592E-14 0.119E+03 0.139E+02   -.298E-17 -.252E+02 0.287E+02   -.382E-13 0.182E-05 -.215E-02
   0.318E-14 -.934E+02 -.421E+02   0.954E-15 0.119E+03 0.139E+02   0.328E-17 -.252E+02 0.287E+02   -.109E-13 0.182E-05 -.215E-02
   0.436E-14 -.933E+02 -.135E+04   0.220E-14 0.119E+03 0.132E+04   0.285E-17 -.247E+02 0.292E+02   -.229E-13 0.134E-03 -.107E-02
   -.144E-14 -.934E+02 0.394E+03   -.884E-15 0.119E+03 -.422E+03   -.140E-17 -.252E+02 0.287E+02   -.150E-13 0.654E-05 -.239E-02
   0.742E-13 -.934E+02 0.829E+03   -.109E-14 0.119E+03 -.858E+03   -.267E-17 -.252E+02 0.287E+02   -.452E-13 0.250E-05 -.344E-02
   -.171E-14 -.934E+02 0.829E+03   -.218E-14 0.119E+03 -.858E+03   -.247E-17 -.252E+02 0.287E+02   -.147E-13 0.250E-05 -.344E-02
   0.683E-13 -.933E+02 0.126E+04   -.128E-14 0.119E+03 -.129E+04   -.229E-17 -.252E+02 0.287E+02   -.228E-13 -.652E-04 -.377E-02
   0.228E-14 -.933E+02 0.126E+04   -.254E-14 0.119E+03 -.129E+04   -.273E-17 -.252E+02 0.287E+02   0.872E-14 -.652E-04 -.377E-02
   0.701E-13 -.987E+02 0.169E+04   0.937E-14 0.126E+03 -.172E+04   0.279E-17 -.261E+02 0.319E+02   -.966E-14 -.338E-03 -.300E-03
   0.370E-15 -.987E+02 0.169E+04   0.814E-14 0.126E+03 -.172E+04   -.557E-17 -.261E+02 0.319E+02   0.214E-13 -.338E-03 -.300E-03
   -.717E-14 -.934E+02 -.478E+03   -.781E-15 0.119E+03 0.450E+03   -.487E-19 -.252E+02 0.287E+02   -.214E-13 0.901E-05 -.278E-02
   0.870E-13 -.933E+02 -.135E+04   -.259E-14 0.119E+03 0.132E+04   -.303E-17 -.247E+02 0.292E+02   -.534E-13 0.134E-03 -.107E-02
 -----------------------------------------------------------------------------------------------
   0.990E-12 0.290E+03 -.315E+03   -.305E-13 -.284E-12 0.250E-11   -.130E-16 -.277E+03 0.328E+03   -.537E-12 0.549E-03 -.764E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -40.47621     45.34131         0.000000     -0.915699      0.757430
      0.00000    -34.82066     39.00599         0.000000     -0.039055      0.116619
      2.00932    -34.46035     42.17365        -0.000000     -0.047194      0.120870
      2.00932    -28.80479     35.83832         0.000000     -0.039001      0.116832
      0.00000    -29.16511     32.67066         0.000000     -0.038941      0.116973
      2.00932    -25.97702     32.67066         0.000000     -0.038941      0.116973
      0.00000    -26.33734     29.50299         0.000000     -0.039102      0.117430
      0.00000    -31.99289     35.83832        -0.000000     -0.039001      0.116832
      2.00932    -23.14924     29.50299        -0.000000     -0.039102      0.117430
      0.00000    -23.50956     26.33533        -0.000000     -0.047702      0.123450
      0.00000    -37.64844     42.17365        -0.000000     -0.047194      0.120870
      2.00932    -31.63257     39.00599        -0.000000     -0.039055      0.116619
      2.00932    -17.49369     23.16766         0.000000     -0.865728      0.991286
      2.00932    -20.32147     26.33533        -0.000000     -0.047702      0.123450
      0.00000    -20.68178     23.16766         0.000000     -0.865728      0.991286
      2.00932    -37.28812     45.34131        -0.000000     -0.915699      0.757430
      2.00932    -21.04897     27.15027         0.000000     -0.092862     -0.383836
      0.00000    -41.20371     46.15626        -0.000000      0.177782     -0.513197
      2.00932    -29.53229     36.65326        -0.000000     -0.093053     -0.385021
      0.00000    -29.89261     33.48560         0.000000     -0.093117     -0.384942
      2.00932    -18.22119     23.98261        -0.000000     -0.123577     -0.420089
      2.00932    -38.01562     46.15626         0.000000      0.177782     -0.513197
      0.00000    -35.54816     39.82093        -0.000000     -0.092962     -0.385157
      2.00932    -26.70452     33.48560         0.000000     -0.093117     -0.384942
      0.00000    -27.06483     30.31793         0.000000     -0.093063     -0.384928
      0.00000    -38.37593     42.98859         0.000000     -0.086688     -0.382207
      2.00932    -32.36007     39.82093         0.000000     -0.092962     -0.385157
      0.00000    -32.72038     36.65326        -0.000000     -0.093053     -0.385021
      0.00000    -24.23706     27.15027         0.000000     -0.092862     -0.383836
      0.00000    -21.40928     23.98261        -0.000000     -0.123577     -0.420089
      2.00932    -35.18784     42.98859        -0.000000     -0.086688     -0.382207
      2.00932    -23.87674     30.31793        -0.000000     -0.093063     -0.384928
      0.00000    -36.87598     41.30835         0.000000      0.135419      0.265529
      2.00932    -33.68789     41.30835         0.000000      0.135419      0.265529
      2.00932    -30.86012     38.14069        -0.000000      0.132192      0.267623
      2.00932    -25.20457     31.80536         0.000000      0.132066      0.268149
      2.00932    -28.03234     34.97302        -0.000000      0.132037      0.267892
      0.00000    -31.22043     34.97302        -0.000000      0.132037      0.267892
      0.00000    -39.70376     44.47602        -0.000000      0.688461     -0.125851
      0.00000    -28.39266     31.80536         0.000000      0.132066      0.268149
      2.00932    -22.37679     28.63770        -0.000000      0.132112      0.268623
      0.00000    -25.56488     28.63770        -0.000000      0.132112      0.268623
      2.00932    -19.54902     25.47003         0.000000      0.136601      0.266697
      0.00000    -22.73711     25.47003         0.000000      0.136601      0.266697
      2.00932    -16.72124     22.30237        -0.000000      1.041073     -0.700177
      0.00000    -19.90933     22.30237        -0.000000      1.041073     -0.700177
      0.00000    -34.04821     38.14069        -0.000000      0.132192      0.267623
      2.00932    -36.51567     44.47602         0.000000      0.688461     -0.125851
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     13.706035     12.236126


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -319.51862017 eV

  energy  without entropy=     -319.51386493  energy(sigma->0) =     -319.51624255
 


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


    POTLOK:  cpu time      0.8224: real time      0.8284


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


 writing wavefunctions
     LOOP+:  cpu time    661.0761: real time    666.8605
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   345771. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      64886. kBytes
   fftplans  :      54546. kBytes
   grid      :      94904. kBytes
   one-center:         36. kBytes
   wavefun   :     101399. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      716.590
                            User time (sec):      673.212
                          System time (sec):       43.379
                         Elapsed time (sec):      723.938
  
                   Maximum memory used (kb):      771084.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       264555
                          Major page faults:          111
                 Voluntary context switches:         1416
