 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  16:59:54
 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 = 0.03
   PREC = Accurate
   ISMEAR = -5
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.685-  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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 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 =    -5;   SIGMA  =   0.03  broadening in eV -4-tet -1-fermi 0-gaus

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  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      4.8809: real time      4.9299
 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      0.8317: real time      0.8396
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     32.6418: real time     32.9135
 BZINTS: Fermi energy:   -4.565834;  160.000000 electrons
         Band energy:-0.198314E+04;  BLOECHL correction:   -0.006950
       DOS:  cpu time      0.0115: real time      0.0116
    CHARGE:  cpu time      2.1305: real time      2.1480
    MIXING:  cpu time      0.0303: real time      0.0305
    --------------------------------------------
      LOOP:  cpu time     35.6505: real time     35.9481

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.3164405E+03  (-0.1768184E-05)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6945197 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) = 0.21239E-01    rms(broyden)= 0.21239E-01
  rms(prec ) = 0.28866E-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 =         0.00000000
  eigenvalues    EBANDS =     -1983.14384702
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44048196 eV

  energy without entropy =     -316.44048196  energy(sigma->0) =     -316.44048196


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




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


    POTLOK:  cpu time      0.8349: real time      0.8412
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     35.7428: real time     36.0367
 BZINTS: Fermi energy:   -4.487253;  160.000000 electrons
         Band energy:-0.198271E+04;  BLOECHL correction:   -0.016658
       DOS:  cpu time      0.0116: real time      0.0117
    CHARGE:  cpu time      2.2886: real time      2.3022
    MIXING:  cpu time      0.0268: real time      0.0270
    --------------------------------------------
      LOOP:  cpu time     38.9109: real time     39.2249

 eigenvalue-minimisations  :  2612
 total energy-change (2. order) :-0.1651131E+00  (-0.7448727E-03)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6456277 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.818562     -0.916950 electrons x Angstroem
 Tr[quadrupol]     -1077.287889

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.116402 eV
 added-field ion interaction         23.222670 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44834E+00    rms(broyden)= 0.44834E+00
  rms(prec ) = 0.60442E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0416
  0.0416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.34281495
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.97076620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.85483657
  PAW double counting   =     14413.82460149   -14447.04777402
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1982.71238571
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.60559508 eV

  energy without entropy =     -316.60559508  energy(sigma->0) =     -316.60559508


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




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


    POTLOK:  cpu time      0.9949: real time      1.0004
    SETDIJ:  cpu time      0.0259: real time      0.0260
     EDDAV:  cpu time     35.0252: real time     35.3030
 BZINTS: Fermi energy:   -4.555176;  160.000000 electrons
         Band energy:-0.198273E+04;  BLOECHL correction:   -0.007578
       DOS:  cpu time      0.0111: real time      0.0112
    CHARGE:  cpu time      2.1245: real time      2.1383
    MIXING:  cpu time      0.0270: real time      0.0271
    --------------------------------------------
      LOOP:  cpu time     38.2085: real time     38.5060

 eigenvalue-minimisations  :  2476
 total energy-change (2. order) : 0.1642675E+00  ( 0.1606472E-02)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6893789 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.806400     -0.903327 electrons x Angstroem
 Tr[quadrupol]     -1077.238122

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112968 eV
 added-field ion interaction         22.877641 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12017E-01    rms(broyden)= 0.11962E-01
  rms(prec ) = 0.14133E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2635
  0.4822  0.0447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.00121880
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.41922589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.82605502
  PAW double counting   =     14412.01342216   -14445.23470777
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1982.73116772
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44132756 eV

  energy without entropy =     -316.44132756  energy(sigma->0) =     -316.44132756


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




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


    POTLOK:  cpu time      0.8167: real time      0.8217
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     29.9349: real time     30.1765
 BZINTS: Fermi energy:   -4.559429;  160.000000 electrons
         Band energy:-0.198293E+04;  BLOECHL correction:   -0.007506
       DOS:  cpu time      0.0112: real time      0.0112
    CHARGE:  cpu time      2.1345: real time      2.1486
    MIXING:  cpu time      0.0278: real time      0.0280
    --------------------------------------------
      LOOP:  cpu time     32.9294: real time     33.1902

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.5642047E-04  (-0.1439714E-03)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6905154 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.806220     -0.903125 electrons x Angstroem
 Tr[quadrupol]     -1077.230914

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112918 eV
 added-field ion interaction         22.872540 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77875E-02    rms(broyden)= 0.77839E-02
  rms(prec ) = 0.10298E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3550
  0.0445  0.5102  0.5102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.99616869
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.21221209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81752613
  PAW double counting   =     14411.78581190   -14445.00595053
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1982.92580593
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44138398 eV

  energy without entropy =     -316.44138398  energy(sigma->0) =     -316.44138398


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




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


    POTLOK:  cpu time      0.8144: real time      0.8194
    SETDIJ:  cpu time      0.0040: real time      0.0041
     EDDAV:  cpu time     30.5697: real time     30.8156
 BZINTS: Fermi energy:   -4.562126;  160.000000 electrons
         Band energy:-0.198301E+04;  BLOECHL correction:   -0.007264
       DOS:  cpu time      0.0111: real time      0.0112
    CHARGE:  cpu time      2.1169: real time      2.1313
    MIXING:  cpu time      0.0285: real time      0.0286
    --------------------------------------------
      LOOP:  cpu time     33.5446: real time     33.8101

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) : 0.4241018E-03  (-0.7624389E-05)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6905918 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.805734     -0.902580 electrons x Angstroem
 Tr[quadrupol]     -1077.222823

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112782 eV
 added-field ion interaction         22.858742 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64977E-02    rms(broyden)= 0.64975E-02
  rms(prec ) = 0.86025E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4689
  0.6915  0.6915  0.0445  0.4481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.98250643
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.11370815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81565204
  PAW double counting   =     14411.57159347   -14444.79159059
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1983.00849092
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44095988 eV

  energy without entropy =     -316.44095988  energy(sigma->0) =     -316.44095988


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




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


    POTLOK:  cpu time      0.8148: real time      0.8202
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time     32.4153: real time     32.6697
 BZINTS: Fermi energy:   -4.565203;  160.000000 electrons
         Band energy:-0.198311E+04;  BLOECHL correction:   -0.007131
       DOS:  cpu time      0.0116: real time      0.0116
    CHARGE:  cpu time      2.1285: real time      2.1418
    MIXING:  cpu time      0.0301: real time      0.0307
    --------------------------------------------
      LOOP:  cpu time     35.4042: real time     35.6781

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) : 0.3373038E-03  (-0.1508596E-05)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6908652 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.805189     -0.901970 electrons x Angstroem
 Tr[quadrupol]     -1077.213153

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112629 eV
 added-field ion interaction         22.843295 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51084E-02    rms(broyden)= 0.51084E-02
  rms(prec ) = 0.68690E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6054
  0.9482  0.9482  0.0445  0.5430  0.5430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.96721212
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192869.99867979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81330712
  PAW double counting   =     14411.30792081   -14444.52773300
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1983.10572768
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44062257 eV

  energy without entropy =     -316.44062257  energy(sigma->0) =     -316.44062257


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




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


    POTLOK:  cpu time      0.8135: real time      0.8179
    SETDIJ:  cpu time      0.0040: real time      0.0041
     EDDAV:  cpu time     31.3276: real time     31.5801
 BZINTS: Fermi energy:   -4.568247;  160.000000 electrons
         Band energy:-0.198320E+04;  BLOECHL correction:   -0.006608
       DOS:  cpu time      0.0113: real time      0.0113
    CHARGE:  cpu time      2.1171: real time      2.1305
    MIXING:  cpu time      0.0283: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time     34.3019: real time     34.5723

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) : 0.2763332E-03  (-0.2027971E-05)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6951498 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.804520     -0.901221 electrons x Angstroem
 Tr[quadrupol]     -1077.201451

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112442 eV
 added-field ion interaction         22.824303 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24610E-01    rms(broyden)= 0.24610E-01
  rms(prec ) = 0.33082E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6630
  1.1670  0.0445  0.8693  0.8693  0.5139  0.5139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.94840712
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192869.87833147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81138250
  PAW double counting   =     14411.11944779   -14444.33944130
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1983.20488872
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44034624 eV

  energy without entropy =     -316.44034624  energy(sigma->0) =     -316.44034624


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




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


    POTLOK:  cpu time      0.8127: real time      0.8176
    SETDIJ:  cpu time      0.0040: real time      0.0041
     EDDAV:  cpu time     30.0854: real time     30.3215
 BZINTS: Fermi energy:   -4.564204;  160.000000 electrons
         Band energy:-0.198306E+04;  BLOECHL correction:   -0.007181
       DOS:  cpu time      0.0115: real time      0.0115
    CHARGE:  cpu time      2.1266: real time      2.1403
    MIXING:  cpu time      0.0286: real time      0.0287
    --------------------------------------------
      LOOP:  cpu time     33.0688: real time     33.3236

 eigenvalue-minimisations  :  2012
 total energy-change (2. order) :-0.3678251E-03  (-0.2262326E-05)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6908003 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.805277     -0.902069 electrons x Angstroem
 Tr[quadrupol]     -1077.215604

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112654 eV
 added-field ion interaction         22.845783 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53856E-02    rms(broyden)= 0.53851E-02
  rms(prec ) = 0.72776E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6881
  1.0520  1.0520  0.0445  0.8863  0.8863  0.4478  0.4478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.96967505
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.04556643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81461452
  PAW double counting   =     14411.42012865   -14444.64019106
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1983.06245264
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44071407 eV

  energy without entropy =     -316.44071407  energy(sigma->0) =     -316.44071407


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




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


    POTLOK:  cpu time      0.8130: real time      0.8182
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     25.1796: real time     25.3810
 BZINTS: Fermi energy:   -4.565025;  160.000000 electrons
         Band energy:-0.198308E+04;  BLOECHL correction:   -0.007146
       DOS:  cpu time      0.0115: real time      0.0116
    CHARGE:  cpu time      2.1162: real time      2.1329
    MIXING:  cpu time      0.0290: real time      0.0291
    --------------------------------------------
      LOOP:  cpu time     28.1533: real time     28.3768

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.1039723E-03  (-0.1732602E-06)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6908799 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.805063     -0.901829 electrons x Angstroem
 Tr[quadrupol]     -1077.212459

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112594 eV
 added-field ion interaction         22.839711 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50108E-02    rms(broyden)= 0.50108E-02
  rms(prec ) = 0.67738E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7293
  1.2653  1.2653  0.0445  0.9001  0.9001  0.6087  0.4253  0.4253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.96366363
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.02156207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81438946
  PAW double counting   =     14411.36606441   -14444.58618957
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1983.08005378
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44061009 eV

  energy without entropy =     -316.44061009  energy(sigma->0) =     -316.44061009


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




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


    POTLOK:  cpu time      0.8119: real time      0.8180
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time     22.8569: real time     23.0736
 BZINTS: Fermi energy:   -4.565481;  160.000000 electrons
         Band energy:-0.198309E+04;  BLOECHL correction:   -0.007123
       DOS:  cpu time      0.0112: real time      0.0112
    CHARGE:  cpu time      2.1268: real time      2.1424
    MIXING:  cpu time      0.0310: real time      0.0312
    --------------------------------------------
      LOOP:  cpu time     25.8419: real time     26.0805

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.5536322E-04  (-0.2919701E-07)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6943194 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.804935     -0.901686 electrons x Angstroem
 Tr[quadrupol]     -1077.210692

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112558 eV
 added-field ion interaction         22.836081 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20261E-01    rms(broyden)= 0.20261E-01
  rms(prec ) = 0.27390E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6605
  1.5917  1.0817  1.0817  0.0445  0.5847  0.5847  0.4226  0.4226  0.1305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.96006916
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.00899540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81426261
  PAW double counting   =     14411.36266718   -14444.58283494
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1983.08880119
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44055473 eV

  energy without entropy =     -316.44055473  energy(sigma->0) =     -316.44055473


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




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


    POTLOK:  cpu time      0.8138: real time      0.8188
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     23.7886: real time     24.0844
 BZINTS: Fermi energy:   -4.564363;  160.000000 electrons
         Band energy:-0.198306E+04;  BLOECHL correction:   -0.007174
       DOS:  cpu time      0.0113: real time      0.0113
    CHARGE:  cpu time      2.1162: real time      2.1354
    MIXING:  cpu time      0.0305: real time      0.0308
    --------------------------------------------
      LOOP:  cpu time     26.7644: real time     27.0847

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.1264233E-03  (-0.1398196E-06)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6908075 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.805153     -0.901930 electrons x Angstroem
 Tr[quadrupol]     -1077.214475

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112619 eV
 added-field ion interaction         22.842268 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53471E-02    rms(broyden)= 0.53468E-02
  rms(prec ) = 0.71926E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7327
  1.7641  1.1741  1.1741  0.7716  0.7716  0.0445  0.5412  0.5412  0.2723  0.2723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.96619539
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.04843795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81490444
  PAW double counting   =     14411.41798322   -14444.63811182
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1983.05629228
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44068115 eV

  energy without entropy =     -316.44068115  energy(sigma->0) =     -316.44068115


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




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


    POTLOK:  cpu time      0.8135: real time      0.8199
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     22.3329: real time     22.5181
 BZINTS: Fermi energy:   -4.565055;  160.000000 electrons
         Band energy:-0.198307E+04;  BLOECHL correction:   -0.007145
       DOS:  cpu time      0.0112: real time      0.0113
    CHARGE:  cpu time      2.1288: real time      2.1424
    MIXING:  cpu time      0.0312: real time      0.0314
    --------------------------------------------
      LOOP:  cpu time     25.3216: real time     25.5270

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.8083886E-04  (-0.4364280E-07)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6908720 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.804981     -0.901737 electrons x Angstroem
 Tr[quadrupol]     -1077.212021

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112571 eV
 added-field ion interaction         22.837385 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50492E-02    rms(broyden)= 0.50492E-02
  rms(prec ) = 0.67979E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7841
  1.8121  1.3512  1.3512  0.9318  0.9318  0.0445  0.6196  0.5323  0.5323  0.2589
  0.2589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.96136064
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.02678657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81451631
  PAW double counting   =     14411.37547013   -14444.59560217
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1983.07263650
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44060031 eV

  energy without entropy =     -316.44060031  energy(sigma->0) =     -316.44060031


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




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


    POTLOK:  cpu time      0.8148: real time      0.8200
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     22.7069: real time     22.8897
 BZINTS: Fermi energy:   -4.565216;  160.000000 electrons
         Band energy:-0.198307E+04;  BLOECHL correction:   -0.007140
       DOS:  cpu time      0.0113: real time      0.0114
    CHARGE:  cpu time      2.1164: real time      2.1309
    MIXING:  cpu time      0.0323: real time      0.0325
    --------------------------------------------
      LOOP:  cpu time     25.6858: real time     25.8885

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) : 0.1926141E-04  (-0.7486896E-08)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6908861 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.804926     -0.901676 electrons x Angstroem
 Tr[quadrupol]     -1077.211362

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112556 eV
 added-field ion interaction         22.835831 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49784E-02    rms(broyden)= 0.49784E-02
  rms(prec ) = 0.67055E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7887
  1.6674  1.6674  1.5063  0.8830  0.8830  0.0445  0.5558  0.5558  0.5704  0.5704
  0.2803  0.2803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.95982119
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.02320440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81446290
  PAW double counting   =     14411.37547668   -14444.59561670
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1983.07459857
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44058105 eV

  energy without entropy =     -316.44058105  energy(sigma->0) =     -316.44058105


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




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


    POTLOK:  cpu time      0.8210: real time      0.8266
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     21.9962: real time     22.1873
 BZINTS: Fermi energy:   -4.565669;  160.000000 electrons
         Band energy:-0.198308E+04;  BLOECHL correction:   -0.007085
       DOS:  cpu time      0.0114: real time      0.0114
    CHARGE:  cpu time      2.1218: real time      2.1392
    MIXING:  cpu time      0.0322: real time      0.0323
    --------------------------------------------
      LOOP:  cpu time     24.9872: real time     25.2015

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.5560165E-04  (-0.1937883E-07)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6943693 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.804761     -0.901491 electrons x Angstroem
 Tr[quadrupol]     -1077.209362

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112510 eV
 added-field ion interaction         22.831154 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20553E-01    rms(broyden)= 0.20553E-01
  rms(prec ) = 0.27815E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8280
  1.9358  1.9358  1.1929  0.8643  0.8643  0.0445  0.7416  0.7416  0.7522  0.5711
  0.5711  0.2745  0.2745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.95519056
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.01370593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81435712
  PAW double counting   =     14411.37861419   -14444.59878771
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1983.07927151
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44052545 eV

  energy without entropy =     -316.44052545  energy(sigma->0) =     -316.44052545


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




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


    POTLOK:  cpu time      0.8108: real time      0.8176
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     23.2324: real time     23.4258
 BZINTS: Fermi energy:   -4.565221;  160.000000 electrons
         Band energy:-0.198306E+04;  BLOECHL correction:   -0.007141
       DOS:  cpu time      0.0114: real time      0.0114
    CHARGE:  cpu time      2.1110: real time      2.1279
    MIXING:  cpu time      0.0318: real time      0.0320
    --------------------------------------------
      LOOP:  cpu time     26.2040: real time     26.4212

 eigenvalue-minimisations  :  1428
 total energy-change (2. order) :-0.4637095E-04  (-0.4098907E-07)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6908840 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.804817     -0.901553 electrons x Angstroem
 Tr[quadrupol]     -1077.210776

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112525 eV
 added-field ion interaction         22.832722 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50001E-02    rms(broyden)= 0.49997E-02
  rms(prec ) = 0.67244E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8809
  2.1057  2.1057  1.3134  0.9406  0.9406  1.0199  1.0199  0.0445  0.6633  0.5446
  0.5446  0.5378  0.2757  0.2757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.95674347
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.03351850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81463920
  PAW double counting   =     14411.39810346   -14444.61825067
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1983.06136662
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44057182 eV

  energy without entropy =     -316.44057182  energy(sigma->0) =     -316.44057182


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




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


    POTLOK:  cpu time      0.8125: real time      0.8175
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     22.0092: real time     22.1853
 BZINTS: Fermi energy:   -4.565795;  160.000000 electrons
         Band energy:-0.198307E+04;  BLOECHL correction:   -0.007060
       DOS:  cpu time      0.0115: real time      0.0116
    CHARGE:  cpu time      2.1281: real time      2.1415
    MIXING:  cpu time      0.0345: real time      0.0347
    --------------------------------------------
      LOOP:  cpu time     24.9996: real time     25.1943

 eigenvalue-minimisations  :  1332
 total energy-change (2. order) : 0.6801799E-04  (-0.2671444E-07)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6944008 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.804625     -0.901338 electrons x Angstroem
 Tr[quadrupol]     -1077.208290

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112472 eV
 added-field ion interaction         22.827287 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20750E-01    rms(broyden)= 0.20750E-01
  rms(prec ) = 0.28096E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8393
  2.0977  2.0977  1.3352  0.9486  0.9486  1.0604  1.0604  0.0445  0.6650  0.5518
  0.5518  0.5511  0.2757  0.2757  0.1256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.95136198
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.01906660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81443128
  PAW double counting   =     14411.38147929   -14444.60165555
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1983.07013205
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44050380 eV

  energy without entropy =     -316.44050380  energy(sigma->0) =     -316.44050380


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




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


    POTLOK:  cpu time      0.8135: real time      0.8183
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time     22.7064: real time     22.8903
 BZINTS: Fermi energy:   -4.565456;  160.000000 electrons
         Band energy:-0.198305E+04;  BLOECHL correction:   -0.007133
       DOS:  cpu time      0.0110: real time      0.0110
    CHARGE:  cpu time      2.1129: real time      2.1314
    MIXING:  cpu time      0.0369: real time      0.0371
    --------------------------------------------
      LOOP:  cpu time     25.6850: real time     25.8925

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.3260085E-04  (-0.2300462E-07)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6909017 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.804656     -0.901373 electrons x Angstroem
 Tr[quadrupol]     -1077.209300

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112480 eV
 added-field ion interaction         22.828158 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49156E-02    rms(broyden)= 0.49152E-02
  rms(prec ) = 0.66038E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9837
  2.7977  2.7977  1.4483  1.4483  0.9344  0.9344  1.0524  0.0445  0.7393  0.7393
  0.6501  0.5901  0.5901  0.2755  0.2755  0.4221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.95222381
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.03573993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81464731
  PAW double counting   =     14411.39496803   -14444.61511843
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1983.05459503
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44053641 eV

  energy without entropy =     -316.44053641  energy(sigma->0) =     -316.44053641


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




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


    POTLOK:  cpu time      0.8136: real time      0.8191
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     21.7112: real time     21.8823
 BZINTS: Fermi energy:   -4.565846;  160.000000 electrons
         Band energy:-0.198306E+04;  BLOECHL correction:   -0.007051
       DOS:  cpu time      0.0105: real time      0.0106
    CHARGE:  cpu time      2.1286: real time      2.1417
    MIXING:  cpu time      0.0360: real time      0.0362
    --------------------------------------------
      LOOP:  cpu time     24.7039: real time     24.8939

 eigenvalue-minimisations  :  1324
 total energy-change (2. order) : 0.4574073E-04  (-0.1790406E-07)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6944106 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.804515     -0.901215 electrons x Angstroem
 Tr[quadrupol]     -1077.207433

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112441 eV
 added-field ion interaction         22.824162 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20816E-01    rms(broyden)= 0.20816E-01
  rms(prec ) = 0.28194E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9762
  2.8907  2.8907  1.5083  1.5083  0.9330  0.9330  1.0549  0.0445  0.7940  0.7940
  0.5669  0.5669  0.6385  0.5713  0.2755  0.2755  0.3492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.94826759
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.02590148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81450211
  PAW double counting   =     14411.38256728   -14444.60274089
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1983.06026312
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44049066 eV

  energy without entropy =     -316.44049066  energy(sigma->0) =     -316.44049066


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




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


    POTLOK:  cpu time      0.8134: real time      0.8184
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     22.2230: real time     22.4110
 BZINTS: Fermi energy:   -4.565553;  160.000000 electrons
         Band energy:-0.198305E+04;  BLOECHL correction:   -0.007118
       DOS:  cpu time      0.0110: real time      0.0110
    CHARGE:  cpu time      2.1154: real time      2.1298
    MIXING:  cpu time      0.0418: real time      0.0420
    --------------------------------------------
      LOOP:  cpu time     25.2086: real time     25.4163

 eigenvalue-minimisations  :  1348
 total energy-change (2. order) :-0.2791679E-04  (-0.1925243E-07)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6943152 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.804539     -0.901241 electrons x Angstroem
 Tr[quadrupol]     -1077.208237

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112447 eV
 added-field ion interaction         22.824832 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20271E-01    rms(broyden)= 0.20271E-01
  rms(prec ) = 0.27463E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9241
  2.8584  2.8584  1.5333  1.5333  0.9399  0.9399  0.9714  0.7960  0.7960  0.0445
  0.5702  0.5702  0.6192  0.6192  0.2755  0.2755  0.3371  0.0966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.94893102
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.04036929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81467252
  PAW double counting   =     14411.39205302   -14444.61220416
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1983.04667952
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44051858 eV

  energy without entropy =     -316.44051858  energy(sigma->0) =     -316.44051858


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




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


    POTLOK:  cpu time      0.8109: real time      0.8162
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     23.9896: real time     24.1933
 BZINTS: Fermi energy:   -4.565550;  160.000000 electrons
         Band energy:-0.198305E+04;  BLOECHL correction:   -0.007118
       DOS:  cpu time      0.0111: real time      0.0111
    --------------------------------------------
      LOOP:  cpu time     24.8154: real time     25.0244

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.1117169E-06  (-0.2832886E-08)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6943152 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.804539     -0.901242 electrons x Angstroem
 Tr[quadrupol]     -1077.208244

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112448 eV
 added-field ion interaction         22.824843 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.94894208
  Ewald energy   TEWEN  =    187123.06282692
  -Hartree energ DENC   =   -192870.04048330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81467277
  PAW double counting   =     14411.39196088   -14444.61211172
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1983.04657725
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.44051869 eV

  energy without entropy =     -316.44051869  energy(sigma->0) =     -316.44051869


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




 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 -63.1662       2 -61.1172       3 -62.0739       4 -60.1615       5 -59.2055
       6 -59.2055       7 -58.2492       8 -60.1615       9 -58.2492      10 -57.2942
      11 -62.0739      12 -61.1172      13 -56.3800      14 -57.2942      15 -56.3800
      16 -63.1662      17 -41.2019      18 -47.2887      19 -44.0703      20 -43.1144
      21 -40.1997      22 -47.2887      23 -45.0259      24 -43.1144      25 -42.1581
      26 -45.9817      27 -45.0259      28 -44.0703      29 -41.2019      30 -40.1997
      31 -45.9817      32 -42.1581      33 -75.6575      34 -75.6575      35 -74.7011
      36 -72.7894      37 -73.7454      38 -73.7454      39 -76.6581      40 -72.7894
      41 -71.8332      42 -71.8332      43 -70.8801      44 -70.8801      45 -69.9806
      46 -69.9806      47 -74.7011      48 -76.6581
 
 
 
 E-fermi :  -4.5656     XC(G=0):  -3.0782     alpha+bet : -1.8847

 Fermi energy:        -4.5655503171

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9014      2.00000
      2     -25.7685      2.00000
      3     -24.8746      2.00000
      4     -24.7437      2.00000
      5     -23.9184      2.00000
      6     -23.7877      2.00000
      7     -22.9628      2.00000
      8     -22.8320      2.00000
      9     -22.0067      2.00000
     10     -21.8760      2.00000
     11     -21.0505      2.00000
     12     -20.9197      2.00000
     13     -20.0948      2.00000
     14     -19.9642      2.00000
     15     -19.1546      2.00000
     16     -19.0392      2.00000
     17     -17.5729      2.00000
     18     -17.5600      2.00000
     19     -16.5337      2.00000
     20     -16.4885      2.00000
     21     -15.5767      2.00000
     22     -15.5296      2.00000
     23     -14.6211      2.00000
     24     -14.5740      2.00000
     25     -13.6652      2.00000
     26     -13.6181      2.00000
     27     -12.7089      2.00000
     28     -12.6618      2.00000
     29     -12.3855      2.00000
     30     -12.1608      2.00000
     31     -12.1159      2.00000
     32     -11.8410      2.00000
     33     -11.7511      2.00000
     34     -11.7032      2.00000
     35     -11.4614      2.00000
     36     -11.4280      2.00000
     37     -11.3317      2.00000
     38     -11.1212      2.00000
     39     -10.9955      2.00000
     40     -10.7883      2.00000
     41     -10.7246      2.00000
     42     -10.6539      2.00000
     43     -10.3998      2.00000
     44     -10.3860      2.00000
     45     -10.3718      2.00000
     46     -10.1604      2.00000
     47     -10.0257      2.00000
     48      -9.8311      2.00000
     49      -9.4421      2.00000
     50      -9.4301      2.00000
     51      -9.4160      2.00000
     52      -9.2046      2.00000
     53      -9.0694      2.00000
     54      -8.8754      2.00000
     55      -8.4864      2.00000
     56      -8.4744      2.00000
     57      -8.4599      2.00000
     58      -8.2485      2.00000
     59      -8.1134      2.00000
     60      -7.9194      2.00000
     61      -7.5304      2.00000
     62      -7.5184      2.00000
     63      -7.5017      2.00000
     64      -7.2914      2.00000
     65      -7.1568      2.00000
     66      -6.9631      2.00000
     67      -6.5738      2.00000
     68      -6.5621      2.00000
     69      -6.5106      2.00000
     70      -6.3123      2.00000
     71      -6.1840      2.00000
     72      -6.0045      2.00000
     73      -5.6143      2.00000
     74      -5.6050      2.00000
     75      -5.3396      2.00000
     76      -5.0397      2.00000
     77      -4.9120      2.00000
     78      -4.8001      2.00000
     79      -4.6977      2.00000
     80      -4.5480      0.18110
     81      -4.5426      0.08916
     82      -4.1962      0.00000
     83      -3.7911      0.00000
     84      -3.6047      0.00000
     85      -3.2364      0.00000
     86      -3.1734      0.00000
     87      -3.0880      0.00000
     88      -2.7972      0.00000
     89      -2.5722      0.00000
     90      -2.5468      0.00000
     91      -2.3065      0.00000
     92      -2.2222      0.00000
     93      -2.1816      0.00000
     94      -2.0591      0.00000
     95      -1.6428      0.00000
     96      -1.5908      0.00000
     97      -1.4691      0.00000
     98      -1.2689      0.00000
     99      -1.0837      0.00000
    100      -0.8976      0.00000
    101      -0.7539      0.00000
    102      -0.6351      0.00000
    103      -0.5043      0.00000
    104      -0.3587      0.00000
    105      -0.3123      0.00000
    106      -0.1273      0.00000
    107       0.1067      0.00000
    108       0.1496      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8796      2.00000
      2     -25.7718      2.00000
      3     -24.8534      2.00000
      4     -24.7472      2.00000
      5     -23.8973      2.00000
      6     -23.7912      2.00000
      7     -22.9416      2.00000
      8     -22.8355      2.00000
      9     -21.9856      2.00000
     10     -21.8795      2.00000
     11     -21.0293      2.00000
     12     -20.9232      2.00000
     13     -20.0737      2.00000
     14     -19.9677      2.00000
     15     -19.1361      2.00000
     16     -19.0425      2.00000
     17     -17.5465      2.00000
     18     -17.5376      2.00000
     19     -16.5079      2.00000
     20     -16.4676      2.00000
     21     -15.5511      2.00000
     22     -15.5093      2.00000
     23     -14.5955      2.00000
     24     -14.5537      2.00000
     25     -13.6396      2.00000
     26     -13.5977      2.00000
     27     -12.6833      2.00000
     28     -12.6415      2.00000
     29     -12.3508      2.00000
     30     -12.2000      2.00000
     31     -12.0810      2.00000
     32     -11.9523      2.00000
     33     -11.7256      2.00000
     34     -11.6831      2.00000
     35     -11.5971      2.00000
     36     -11.5328      2.00000
     37     -11.2800      2.00000
     38     -11.1369      2.00000
     39     -10.9750      2.00000
     40     -10.8914      2.00000
     41     -10.6991      2.00000
     42     -10.6378      2.00000
     43     -10.5414      2.00000
     44     -10.4842      2.00000
     45     -10.3170      2.00000
     46     -10.1754      2.00000
     47     -10.0106      2.00000
     48      -9.9303      2.00000
     49      -9.5841      2.00000
     50      -9.5261      2.00000
     51      -9.3610      2.00000
     52      -9.2195      2.00000
     53      -9.0548      2.00000
     54      -8.9744      2.00000
     55      -8.6284      2.00000
     56      -8.5704      2.00000
     57      -8.4050      2.00000
     58      -8.2635      2.00000
     59      -8.0987      2.00000
     60      -8.0184      2.00000
     61      -7.6724      2.00000
     62      -7.6144      2.00000
     63      -7.4468      2.00000
     64      -7.3063      2.00000
     65      -7.1421      2.00000
     66      -7.0620      2.00000
     67      -6.7156      2.00000
     68      -6.6579      2.00000
     69      -6.4559      2.00000
     70      -6.3268      2.00000
     71      -6.1698      2.00000
     72      -6.1018      2.00000
     73      -5.7544      2.00000
     74      -5.6978      2.00000
     75      -5.2829      2.00000
     76      -5.0626      2.00000
     77      -4.9957      2.00000
     78      -4.6980      2.00000
     79      -4.6585      2.00000
     80      -4.5923      2.09809
     81      -4.5922      1.16757
     82      -4.0318      0.00000
     83      -3.9199      0.00000
     84      -3.6138      0.00000
     85      -3.4408      0.00000
     86      -3.0171      0.00000
     87      -2.7855      0.00000
     88      -2.7166      0.00000
     89      -2.4867      0.00000
     90      -2.4254      0.00000
     91      -2.4100      0.00000
     92      -2.1071      0.00000
     93      -2.0725      0.00000
     94      -1.9337      0.00000
     95      -1.8261      0.00000
     96      -1.4755      0.00000
     97      -1.3959      0.00000
     98      -1.2770      0.00000
     99      -1.1172      0.00000
    100      -0.8705      0.00000
    101      -0.5568      0.00000
    102      -0.5187      0.00000
    103      -0.4611      0.00000
    104      -0.4369      0.00000
    105      -0.1605      0.00000
    106      -0.0319      0.00000
    107       0.0856      0.00000
    108       0.3670      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8314      2.00000
      2     -25.7901      2.00000
      3     -24.8062      2.00000
      4     -24.7655      2.00000
      5     -23.8502      2.00000
      6     -23.8095      2.00000
      7     -22.8945      2.00000
      8     -22.8538      2.00000
      9     -21.9385      2.00000
     10     -21.8978      2.00000
     11     -20.9822      2.00000
     12     -20.9416      2.00000
     13     -20.0267      2.00000
     14     -19.9860      2.00000
     15     -19.0949      2.00000
     16     -19.0590      2.00000
     17     -17.5030      2.00000
     18     -17.5007      2.00000
     19     -16.4583      2.00000
     20     -16.4404      2.00000
     21     -15.5017      2.00000
     22     -15.4832      2.00000
     23     -14.5461      2.00000
     24     -14.5277      2.00000
     25     -13.5902      2.00000
     26     -13.5717      2.00000
     27     -12.6339      2.00000
     28     -12.6155      2.00000
     29     -12.3442      2.00000
     30     -12.3019      2.00000
     31     -12.0023      2.00000
     32     -11.9620      2.00000
     33     -11.8501      2.00000
     34     -11.7508      2.00000
     35     -11.6762      2.00000
     36     -11.6575      2.00000
     37     -11.2132      2.00000
     38     -11.1806      2.00000
     39     -10.9413      2.00000
     40     -10.9131      2.00000
     41     -10.7963      2.00000
     42     -10.7095      2.00000
     43     -10.6475      2.00000
     44     -10.6214      2.00000
     45     -10.2432      2.00000
     46     -10.2155      2.00000
     47      -9.9818      2.00000
     48      -9.9524      2.00000
     49      -9.8377      2.00000
     50      -9.7494      2.00000
     51      -9.2871      2.00000
     52      -9.2596      2.00000
     53      -9.0260      2.00000
     54      -8.9966      2.00000
     55      -8.8819      2.00000
     56      -8.7937      2.00000
     57      -8.3310      2.00000
     58      -8.3035      2.00000
     59      -8.0699      2.00000
     60      -8.0406      2.00000
     61      -7.9259      2.00000
     62      -7.8377      2.00000
     63      -7.3730      2.00000
     64      -7.3461      2.00000
     65      -7.1133      2.00000
     66      -7.0840      2.00000
     67      -6.9688      2.00000
     68      -6.8813      2.00000
     69      -6.3861      2.00000
     70      -6.3651      2.00000
     71      -6.1465      2.00000
     72      -6.1172      2.00000
     73      -6.0006      2.00000
     74      -5.9195      2.00000
     75      -5.2070      2.00000
     76      -5.1520      2.00000
     77      -5.0177      2.00000
     78      -4.8218      2.00000
     79      -4.7061      2.00000
     80      -4.7016      2.03127
     81      -4.3744     -0.07372
     82      -4.1905      0.00000
     83      -3.9124      0.00000
     84      -3.7710      0.00000
     85      -3.0203      0.00000
     86      -2.8709      0.00000
     87      -2.8238      0.00000
     88      -2.6242      0.00000
     89      -2.5501      0.00000
     90      -2.0497      0.00000
     91      -1.9736      0.00000
     92      -1.8744      0.00000
     93      -1.7839      0.00000
     94      -1.6073      0.00000
     95      -1.5671      0.00000
     96      -1.4091      0.00000
     97      -1.0934      0.00000
     98      -0.9591      0.00000
     99      -0.9196      0.00000
    100      -0.8286      0.00000
    101      -0.6727      0.00000
    102      -0.5957      0.00000
    103      -0.5604      0.00000
    104      -0.1375      0.00000
    105      -0.0897      0.00000
    106       0.0366      0.00000
    107       0.1287      0.00000
    108       0.2563      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.8889      2.00000
      2     -25.7814      2.00000
      3     -24.8624      2.00000
      4     -24.7565      2.00000
      5     -23.9062      2.00000
      6     -23.8004      2.00000
      7     -22.9505      2.00000
      8     -22.8448      2.00000
      9     -21.9945      2.00000
     10     -21.8888      2.00000
     11     -21.0383      2.00000
     12     -20.9325      2.00000
     13     -20.0827      2.00000
     14     -19.9770      2.00000
     15     -19.1438      2.00000
     16     -19.0504      2.00000
     17     -17.5689      2.00000
     18     -17.5585      2.00000
     19     -16.5285      2.00000
     20     -16.4917      2.00000
     21     -15.5717      2.00000
     22     -15.5335      2.00000
     23     -14.6162      2.00000
     24     -14.5780      2.00000
     25     -13.6602      2.00000
     26     -13.6220      2.00000
     27     -12.7040      2.00000
     28     -12.6658      2.00000
     29     -12.4083      2.00000
     30     -12.2071      2.00000
     31     -12.0223      2.00000
     32     -11.8045      2.00000
     33     -11.7462      2.00000
     34     -11.7074      2.00000
     35     -11.5156      2.00000
     36     -11.4707      2.00000
     37     -11.3149      2.00000
     38     -11.1412      2.00000
     39     -10.9441      2.00000
     40     -10.7526      2.00000
     41     -10.7191      2.00000
     42     -10.6619      2.00000
     43     -10.4635      2.00000
     44     -10.4275      2.00000
     45     -10.3477      2.00000
     46     -10.1801      2.00000
     47      -9.9799      2.00000
     48      -9.7955      2.00000
     49      -9.5052      2.00000
     50      -9.4714      2.00000
     51      -9.3915      2.00000
     52      -9.2242      2.00000
     53      -9.0239      2.00000
     54      -8.8398      2.00000
     55      -8.5495      2.00000
     56      -8.5157      2.00000
     57      -8.4354      2.00000
     58      -8.2681      2.00000
     59      -8.0679      2.00000
     60      -7.8838      2.00000
     61      -7.5935      2.00000
     62      -7.5597      2.00000
     63      -7.4771      2.00000
     64      -7.3108      2.00000
     65      -7.1111      2.00000
     66      -6.9275      2.00000
     67      -6.6368      2.00000
     68      -6.6034      2.00000
     69      -6.4855      2.00000
     70      -6.3305      2.00000
     71      -6.1402      2.00000
     72      -5.9691      2.00000
     73      -5.6755      2.00000
     74      -5.6462      2.00000
     75      -5.2981      2.00000
     76      -5.0530      2.00000
     77      -4.8791      2.00000
     78      -4.6933      2.00000
     79      -4.6845      2.00000
     80      -4.5805      1.97802
     81      -4.5757      0.70361
     82      -4.1693      0.00000
     83      -3.6541      0.00000
     84      -3.5545      0.00000
     85      -3.2575      0.00000
     86      -3.0704      0.00000
     87      -2.9420      0.00000
     88      -2.6681      0.00000
     89      -2.6579      0.00000
     90      -2.4905      0.00000
     91      -2.3635      0.00000
     92      -2.1837      0.00000
     93      -2.1136      0.00000
     94      -2.0955      0.00000
     95      -1.5597      0.00000
     96      -1.5338      0.00000
     97      -1.4959      0.00000
     98      -1.1588      0.00000
     99      -1.1238      0.00000
    100      -1.0167      0.00000
    101      -0.9568      0.00000
    102      -0.7100      0.00000
    103      -0.5781      0.00000
    104      -0.5492      0.00000
    105      -0.5366      0.00000
    106      -0.3018      0.00000
    107      -0.2024      0.00000
    108      -0.1675      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.8695      2.00000
      2     -25.7823      2.00000
      3     -24.8434      2.00000
      4     -24.7575      2.00000
      5     -23.8873      2.00000
      6     -23.8015      2.00000
      7     -22.9316      2.00000
      8     -22.8458      2.00000
      9     -21.9756      2.00000
     10     -21.8898      2.00000
     11     -21.0193      2.00000
     12     -20.9335      2.00000
     13     -20.0637      2.00000
     14     -19.9780      2.00000
     15     -19.1273      2.00000
     16     -19.0516      2.00000
     17     -17.5447      2.00000
     18     -17.5375      2.00000
     19     -16.5036      2.00000
     20     -16.4709      2.00000
     21     -15.5469      2.00000
     22     -15.5129      2.00000
     23     -14.5913      2.00000
     24     -14.5573      2.00000
     25     -13.6354      2.00000
     26     -13.6014      2.00000
     27     -12.6791      2.00000
     28     -12.6452      2.00000
     29     -12.3601      2.00000
     30     -12.2372      2.00000
     31     -12.1011      2.00000
     32     -11.8259      2.00000
     33     -11.7246      2.00000
     34     -11.7213      2.00000
     35     -11.6869      2.00000
     36     -11.4696      2.00000
     37     -11.2805      2.00000
     38     -11.1593      2.00000
     39     -10.9997      2.00000
     40     -10.7729      2.00000
     41     -10.6937      2.00000
     42     -10.6789      2.00000
     43     -10.6439      2.00000
     44     -10.4175      2.00000
     45     -10.3174      2.00000
     46     -10.1964      2.00000
     47     -10.0343      2.00000
     48      -9.8137      2.00000
     49      -9.7207      2.00000
     50      -9.4602      2.00000
     51      -9.3615      2.00000
     52      -9.2406      2.00000
     53      -9.0782      2.00000
     54      -8.8579      2.00000
     55      -8.7649      2.00000
     56      -8.5045      2.00000
     57      -8.4054      2.00000
     58      -8.2845      2.00000
     59      -8.1222      2.00000
     60      -7.9019      2.00000
     61      -7.8089      2.00000
     62      -7.5485      2.00000
     63      -7.4474      2.00000
     64      -7.3272      2.00000
     65      -7.1655      2.00000
     66      -6.9454      2.00000
     67      -6.8523      2.00000
     68      -6.5920      2.00000
     69      -6.4593      2.00000
     70      -6.3468      2.00000
     71      -6.1930      2.00000
     72      -5.9844      2.00000
     73      -5.8893      2.00000
     74      -5.6329      2.00000
     75      -5.2889      2.00000
     76      -5.0968      2.00000
     77      -4.9333      2.00000
     78      -4.7162      2.00000
     79      -4.6885      2.00000
     80      -4.5599      1.47301
     81      -4.5257     -0.03467
     82      -4.0385      0.00000
     83      -3.9095      0.00000
     84      -3.6664      0.00000
     85      -3.3075      0.00000
     86      -3.0464      0.00000
     87      -2.6605      0.00000
     88      -2.5696      0.00000
     89      -2.5666      0.00000
     90      -2.4605      0.00000
     91      -2.2942      0.00000
     92      -2.2141      0.00000
     93      -2.0953      0.00000
     94      -1.8108      0.00000
     95      -1.6981      0.00000
     96      -1.5894      0.00000
     97      -1.3763      0.00000
     98      -1.1912      0.00000
     99      -1.1394      0.00000
    100      -0.7447      0.00000
    101      -0.7097      0.00000
    102      -0.6330      0.00000
    103      -0.5951      0.00000
    104      -0.4126      0.00000
    105      -0.3388      0.00000
    106      -0.2074      0.00000
    107      -0.1831      0.00000
    108       0.0601      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.8274      2.00000
      2     -25.7940      2.00000
      3     -24.8023      2.00000
      4     -24.7694      2.00000
      5     -23.8463      2.00000
      6     -23.8134      2.00000
      7     -22.8906      2.00000
      8     -22.8577      2.00000
      9     -21.9346      2.00000
     10     -21.9017      2.00000
     11     -20.9783      2.00000
     12     -20.9454      2.00000
     13     -20.0227      2.00000
     14     -19.9899      2.00000
     15     -19.0915      2.00000
     16     -19.0625      2.00000
     17     -17.5049      2.00000
     18     -17.5029      2.00000
     19     -16.4568      2.00000
     20     -16.4423      2.00000
     21     -15.4999      2.00000
     22     -15.4849      2.00000
     23     -14.5444      2.00000
     24     -14.5294      2.00000
     25     -13.5884      2.00000
     26     -13.5734      2.00000
     27     -12.6322      2.00000
     28     -12.6172      2.00000
     29     -12.3374      2.00000
     30     -12.3232      2.00000
     31     -12.1637      2.00000
     32     -11.9950      2.00000
     33     -11.7501      2.00000
     34     -11.6744      2.00000
     35     -11.6592      2.00000
     36     -11.6023      2.00000
     37     -11.2382      2.00000
     38     -11.2055      2.00000
     39     -11.0759      2.00000
     40     -10.9494      2.00000
     41     -10.7016      2.00000
     42     -10.6436      2.00000
     43     -10.6223      2.00000
     44     -10.5523      2.00000
     45     -10.2728      2.00000
     46     -10.2382      2.00000
     47     -10.1121      2.00000
     48      -9.9901      2.00000
     49      -9.7426      2.00000
     50      -9.5939      2.00000
     51      -9.3166      2.00000
     52      -9.2821      2.00000
     53      -9.1561      2.00000
     54      -9.0343      2.00000
     55      -8.7868      2.00000
     56      -8.6382      2.00000
     57      -8.3606      2.00000
     58      -8.3260      2.00000
     59      -8.2001      2.00000
     60      -8.0783      2.00000
     61      -7.8308      2.00000
     62      -7.6822      2.00000
     63      -7.4032      2.00000
     64      -7.3687      2.00000
     65      -7.2430      2.00000
     66      -7.1214      2.00000
     67      -6.8743      2.00000
     68      -6.7255      2.00000
     69      -6.4269      2.00000
     70      -6.3913      2.00000
     71      -6.2617      2.00000
     72      -6.1484      2.00000
     73      -5.9119      2.00000
     74      -5.7636      2.00000
     75      -5.2997      2.00000
     76      -5.2304      2.00000
     77      -4.9114      2.00000
     78      -4.8082      2.00000
     79      -4.6873      2.00000
     80      -4.6506      2.04439
     81      -4.4568     -0.02507
     82      -4.2905      0.00000
     83      -3.8887      0.00000
     84      -3.7882      0.00000
     85      -3.1665      0.00000
     86      -3.0050      0.00000
     87      -2.7322      0.00000
     88      -2.5280      0.00000
     89      -2.4968      0.00000
     90      -2.1915      0.00000
     91      -2.0131      0.00000
     92      -1.9513      0.00000
     93      -1.6513      0.00000
     94      -1.5219      0.00000
     95      -1.4626      0.00000
     96      -1.2915      0.00000
     97      -1.2350      0.00000
     98      -1.0520      0.00000
     99      -0.8470      0.00000
    100      -0.6935      0.00000
    101      -0.6110      0.00000
    102      -0.5417      0.00000
    103      -0.4326      0.00000
    104      -0.2789      0.00000
    105      -0.0952      0.00000
    106       0.0837      0.00000
    107       0.2638      0.00000
    108       0.2710      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.8562      2.00000
      2     -25.8151      2.00000
      3     -24.8301      2.00000
      4     -24.7897      2.00000
      5     -23.8740      2.00000
      6     -23.8336      2.00000
      7     -22.9183      2.00000
      8     -22.8779      2.00000
      9     -21.9623      2.00000
     10     -21.9219      2.00000
     11     -21.0060      2.00000
     12     -20.9656      2.00000
     13     -20.0505      2.00000
     14     -20.0101      2.00000
     15     -19.1153      2.00000
     16     -19.0797      2.00000
     17     -17.5612      2.00000
     18     -17.5572      2.00000
     19     -16.5155      2.00000
     20     -16.5013      2.00000
     21     -15.5591      2.00000
     22     -15.5445      2.00000
     23     -14.6036      2.00000
     24     -14.5889      2.00000
     25     -13.6476      2.00000
     26     -13.6330      2.00000
     27     -12.6914      2.00000
     28     -12.6768      2.00000
     29     -12.3933      2.00000
     30     -12.3093      2.00000
     31     -11.8416      2.00000
     32     -11.7336      2.00000
     33     -11.7188      2.00000
     34     -11.7062      2.00000
     35     -11.6572      2.00000
     36     -11.5789      2.00000
     37     -11.2646      2.00000
     38     -11.1963      2.00000
     39     -10.8045      2.00000
     40     -10.7034      2.00000
     41     -10.6816      2.00000
     42     -10.6568      2.00000
     43     -10.6215      2.00000
     44     -10.5328      2.00000
     45     -10.2938      2.00000
     46     -10.2315      2.00000
     47      -9.8451      2.00000
     48      -9.7000      2.00000
     49      -9.6626      2.00000
     50      -9.5764      2.00000
     51      -9.3376      2.00000
     52      -9.2756      2.00000
     53      -8.8893      2.00000
     54      -8.7443      2.00000
     55      -8.7069      2.00000
     56      -8.6207      2.00000
     57      -8.3815      2.00000
     58      -8.3195      2.00000
     59      -7.9333      2.00000
     60      -7.7883      2.00000
     61      -7.7508      2.00000
     62      -7.6647      2.00000
     63      -7.4233      2.00000
     64      -7.3618      2.00000
     65      -6.9764      2.00000
     66      -6.8320      2.00000
     67      -6.7939      2.00000
     68      -6.7084      2.00000
     69      -6.4333      2.00000
     70      -6.3770      2.00000
     71      -6.0091      2.00000
     72      -5.8739      2.00000
     73      -5.8297      2.00000
     74      -5.7508      2.00000
     75      -5.2002      2.00000
     76      -5.1048      2.00000
     77      -4.7907      2.00000
     78      -4.6768      2.00000
     79      -4.6751      2.00000
     80      -4.6326      2.07776
     81      -4.4080     -0.03049
     82      -4.1861      0.00000
     83      -3.4387      0.00000
     84      -3.3362      0.00000
     85      -3.3258      0.00000
     86      -3.0116      0.00000
     87      -2.8395      0.00000
     88      -2.5575      0.00000
     89      -2.5043      0.00000
     90      -2.3526      0.00000
     91      -2.2979      0.00000
     92      -2.2014      0.00000
     93      -1.8644      0.00000
     94      -1.8266      0.00000
     95      -1.8164      0.00000
     96      -1.7155      0.00000
     97      -1.5998      0.00000
     98      -1.3933      0.00000
     99      -1.3082      0.00000
    100      -1.2368      0.00000
    101      -1.2164      0.00000
    102      -0.9065      0.00000
    103      -0.7329      0.00000
    104      -0.7223      0.00000
    105      -0.6682      0.00000
    106      -0.4376      0.00000
    107      -0.2810      0.00000
    108      -0.1327      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.8427      2.00000
      2     -25.8095      2.00000
      3     -24.8171      2.00000
      4     -24.7843      2.00000
      5     -23.8610      2.00000
      6     -23.8283      2.00000
      7     -22.9053      2.00000
      8     -22.8726      2.00000
      9     -21.9493      2.00000
     10     -21.9166      2.00000
     11     -20.9931      2.00000
     12     -20.9603      2.00000
     13     -20.0375      2.00000
     14     -20.0048      2.00000
     15     -19.1041      2.00000
     16     -19.0752      2.00000
     17     -17.5409      2.00000
     18     -17.5381      2.00000
     19     -16.4926      2.00000
     20     -16.4801      2.00000
     21     -15.5360      2.00000
     22     -15.5229      2.00000
     23     -14.5804      2.00000
     24     -14.5674      2.00000
     25     -13.6245      2.00000
     26     -13.6114      2.00000
     27     -12.6682      2.00000
     28     -12.6552      2.00000
     29     -12.3626      2.00000
     30     -12.3136      2.00000
     31     -12.0288      2.00000
     32     -11.8884      2.00000
     33     -11.7104      2.00000
     34     -11.6971      2.00000
     35     -11.6371      2.00000
     36     -11.4984      2.00000
     37     -11.2604      2.00000
     38     -11.2108      2.00000
     39     -10.9567      2.00000
     40     -10.8418      2.00000
     41     -10.6788      2.00000
     42     -10.6597      2.00000
     43     -10.5898      2.00000
     44     -10.4489      2.00000
     45     -10.2948      2.00000
     46     -10.2453      2.00000
     47      -9.9952      2.00000
     48      -9.8831      2.00000
     49      -9.6317      2.00000
     50      -9.4915      2.00000
     51      -9.3388      2.00000
     52      -9.2893      2.00000
     53      -9.0393      2.00000
     54      -8.9273      2.00000
     55      -8.6760      2.00000
     56      -8.5358      2.00000
     57      -8.3827      2.00000
     58      -8.3332      2.00000
     59      -8.0833      2.00000
     60      -7.9713      2.00000
     61      -7.7200      2.00000
     62      -7.5798      2.00000
     63      -7.4249      2.00000
     64      -7.3756      2.00000
     65      -7.1266      2.00000
     66      -7.0146      2.00000
     67      -6.7634      2.00000
     68      -6.6233      2.00000
     69      -6.4403      2.00000
     70      -6.3933      2.00000
     71      -6.1549      2.00000
     72      -6.0476      2.00000
     73      -5.8032      2.00000
     74      -5.6641      2.00000
     75      -5.2605      2.00000
     76      -5.1814      2.00000
     77      -4.8325      2.00000
     78      -4.7734      2.00000
     79      -4.6463      2.00000
     80      -4.5784      1.99913
     81      -4.3416     -0.01750
     82      -4.1297      0.00000
     83      -3.8451      0.00000
     84      -3.7636      0.00000
     85      -3.0310      0.00000
     86      -2.9666      0.00000
     87      -2.7967      0.00000
     88      -2.6688      0.00000
     89      -2.4834      0.00000
     90      -2.3584      0.00000
     91      -2.1313      0.00000
     92      -2.0121      0.00000
     93      -1.9201      0.00000
     94      -1.8081      0.00000
     95      -1.5222      0.00000
     96      -1.4555      0.00000
     97      -1.4441      0.00000
     98      -1.3964      0.00000
     99      -1.3202      0.00000
    100      -1.0563      0.00000
    101      -0.9222      0.00000
    102      -0.8532      0.00000
    103      -0.8469      0.00000
    104      -0.5576      0.00000
    105      -0.4446      0.00000
    106      -0.3521      0.00000
    107      -0.3292      0.00000
    108      -0.1002      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.8170      2.00000
      2     -25.8042      2.00000
      3     -24.7920      2.00000
      4     -24.7795      2.00000
      5     -23.8360      2.00000
      6     -23.8235      2.00000
      7     -22.8803      2.00000
      8     -22.8678      2.00000
      9     -21.9243      2.00000
     10     -21.9118      2.00000
     11     -20.9681      2.00000
     12     -20.9555      2.00000
     13     -20.0125      2.00000
     14     -20.0000      2.00000
     15     -19.0825      2.00000
     16     -19.0714      2.00000
     17     -17.5077      2.00000
     18     -17.5068      2.00000
     19     -16.4527      2.00000
     20     -16.4472      2.00000
     21     -15.4953      2.00000
     22     -15.4896      2.00000
     23     -14.5398      2.00000
     24     -14.5340      2.00000
     25     -13.5838      2.00000
     26     -13.5780      2.00000
     27     -12.6276      2.00000
     28     -12.6218      2.00000
     29     -12.3611      2.00000
     30     -12.3580      2.00000
     31     -12.1958      2.00000
     32     -12.1220      2.00000
     33     -11.6695      2.00000
     34     -11.6636      2.00000
     35     -11.5631      2.00000
     36     -11.5059      2.00000
     37     -11.2886      2.00000
     38     -11.2675      2.00000
     39     -11.0917      2.00000
     40     -11.0533      2.00000
     41     -10.6347      2.00000
     42     -10.6264      2.00000
     43     -10.5146      2.00000
     44     -10.4563      2.00000
     45     -10.3263      2.00000
     46     -10.3011      2.00000
     47     -10.1258      2.00000
     48     -10.0912      2.00000
     49      -9.5566      2.00000
     50      -9.4986      2.00000
     51      -9.3704      2.00000
     52      -9.3449      2.00000
     53      -9.1697      2.00000
     54      -9.1353      2.00000
     55      -8.6008      2.00000
     56      -8.5428      2.00000
     57      -8.4143      2.00000
     58      -8.3889      2.00000
     59      -8.2136      2.00000
     60      -8.1793      2.00000
     61      -7.6448      2.00000
     62      -7.5868      2.00000
     63      -7.4574      2.00000
     64      -7.4319      2.00000
     65      -7.2564      2.00000
     66      -7.2221      2.00000
     67      -6.6883      2.00000
     68      -6.6301      2.00000
     69      -6.4881      2.00000
     70      -6.4615      2.00000
     71      -6.2684      2.00000
     72      -6.2381      2.00000
     73      -5.7277      2.00000
     74      -5.6694      2.00000
     75      -5.3713      2.00000
     76      -5.3402      2.00000
     77      -4.8235      2.00000
     78      -4.8036      2.00000
     79      -4.6250      2.00000
     80      -4.5944      2.01709
     81      -4.5429      0.00000
     82      -4.4716      0.00000
     83      -3.8556      0.00000
     84      -3.8228      0.00000
     85      -3.2842      0.00000
     86      -3.2126      0.00000
     87      -2.6080      0.00000
     88      -2.5453      0.00000
     89      -2.3305      0.00000
     90      -2.2220      0.00000
     91      -2.2052      0.00000
     92      -2.0237      0.00000
     93      -1.5630      0.00000
     94      -1.5224      0.00000
     95      -1.3007      0.00000
     96      -1.2248      0.00000
     97      -1.0589      0.00000
     98      -0.9557      0.00000
     99      -0.6986      0.00000
    100      -0.6033      0.00000
    101      -0.5543      0.00000
    102      -0.5111      0.00000
    103      -0.3416      0.00000
    104      -0.2676      0.00000
    105      -0.2627      0.00000
    106      -0.0814      0.00000
    107      -0.0487      0.00000
    108       0.2968      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
 10.529  14.008   0.002  -0.002   0.000  -0.011   0.008   0.000
 14.008  18.637   0.003  -0.002   0.000  -0.014   0.011   0.000
  0.002   0.003  -4.614   0.017   0.000   9.019  -0.026  -0.000
 -0.002  -0.002   0.017  -4.619  -0.000  -0.026   9.026   0.000
  0.000   0.000   0.000  -0.000  -4.601  -0.000   0.000   8.998
 -0.011  -0.014   9.019  -0.026  -0.000 -19.780   0.040   0.000
  0.008   0.011  -0.026   9.026   0.000   0.040 -19.792  -0.000
  0.000   0.000  -0.000   0.000   8.998   0.000  -0.000 -19.750
 total augmentation occupancy for first ion, spin component:           1
  8.626  -3.879   0.806  -0.872   0.000   0.149  -0.164   0.000
 -3.879   1.864  -0.503   0.534   0.000  -0.090   0.099   0.000
  0.806  -0.503   1.715  -0.545   0.000   0.150  -0.086   0.000
 -0.872   0.534  -0.545   1.824   0.000  -0.087   0.170   0.000
  0.000   0.000   0.000   0.000   1.204   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      2.1206: real time      2.1340
    FORLOC:  cpu time      0.2125: real time      0.2134
    FORNL :  cpu time      5.6688: real time      5.7135
    STRESS:  cpu time     25.1042: real time     25.3017
    FORCOR:  cpu time      0.9345: real time      0.9392
    FORHAR:  cpu time      0.4092: real time      0.4109
    MIXING:  cpu time      0.0420: real time      0.0422
    OFIELD:  cpu time      0.0003: 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      0.2444: real time      0.2455

  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
  Hartree190580.54437191270.18233************     0.00000  -641.57590    -0.00000
  E(xc)    -626.05825  -615.41315  -612.90275    -0.00000   -11.46642    -0.00000
  Local  ************************378137.76241     0.00000  2698.28551    -0.00000
  n-local  -221.47842  -260.10231  -269.96771     0.12896    42.96416    -0.13064
  augment     9.05191     8.86214     8.76354    -0.00000     0.29488     0.00000
  Kinetic  2798.52930  2585.15728  2529.94394    -1.20334   240.20277     0.49990
  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       0.75593     3.05104     2.84014     0.00000    -2.14538     0.00000
  in kB       0.71447     2.88370     2.68436     0.00000    -2.02770     0.00000
  external pressure =        2.09 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
 -----------------------------------------------------------------------------------------------
   0.292E-14 0.909E+02 -.135E+04   -.620E-14 -.946E+02 0.136E+04   0.127E-17 0.317E+01 -.271E+01   -.315E-13 -.637E-02 0.470E+00
   0.161E-14 0.894E+02 -.662E+03   -.556E-14 -.933E+02 0.666E+03   -.111E-17 0.411E+01 -.450E+01   0.148E-13 0.131E-04 0.109E+01
   0.543E-13 0.894E+02 -.101E+04   -.266E-14 -.933E+02 0.101E+04   -.275E-18 0.410E+01 -.449E+01   -.938E-14 -.158E-02 0.107E+01
   0.397E-13 0.894E+02 -.314E+03   -.161E-14 -.933E+02 0.317E+03   0.157E-17 0.411E+01 -.450E+01   -.262E-13 -.309E-04 0.109E+01
   0.951E-15 0.894E+02 0.349E+02   -.594E-14 -.933E+02 -.311E+02   -.927E-18 0.411E+01 -.450E+01   0.403E-13 -.184E-04 0.109E+01
   0.476E-13 0.894E+02 0.349E+02   -.278E-14 -.933E+02 -.311E+02   -.164E-17 0.411E+01 -.450E+01   0.204E-13 -.184E-04 0.109E+01
   -.155E-14 0.894E+02 0.383E+03   -.241E-14 -.933E+02 -.380E+03   -.131E-18 0.411E+01 -.450E+01   -.965E-14 -.761E-04 0.109E+01
   0.172E-16 0.894E+02 -.314E+03   0.316E-14 -.933E+02 0.317E+03   0.132E-17 0.411E+01 -.450E+01   -.742E-14 -.309E-04 0.109E+01
   0.484E-13 0.894E+02 0.383E+03   0.214E-14 -.933E+02 -.380E+03   -.329E-18 0.411E+01 -.450E+01   -.299E-13 -.761E-04 0.109E+01
   -.117E-15 0.894E+02 0.732E+03   -.536E-14 -.933E+02 -.728E+03   -.158E-17 0.411E+01 -.450E+01   0.143E-16 -.344E-02 0.108E+01
   -.144E-14 0.894E+02 -.101E+04   0.304E-14 -.933E+02 0.101E+04   -.850E-18 0.410E+01 -.449E+01   0.357E-14 -.158E-02 0.107E+01
   0.495E-13 0.894E+02 -.662E+03   0.350E-14 -.933E+02 0.666E+03   0.152E-17 0.411E+01 -.450E+01   -.178E-14 0.131E-04 0.109E+01
   0.518E-13 0.894E+02 0.108E+04   -.539E-14 -.931E+02 -.107E+04   -.152E-17 0.358E+01 -.442E+01   0.317E-15 -.214E+00 0.769E+00
   0.357E-13 0.894E+02 0.732E+03   -.151E-14 -.933E+02 -.728E+03   0.124E-17 0.411E+01 -.450E+01   -.173E-13 -.344E-02 0.108E+01
   -.934E-15 0.894E+02 0.108E+04   -.153E-14 -.931E+02 -.107E+04   -.138E-17 0.358E+01 -.442E+01   0.135E-13 -.214E+00 0.769E+00
   0.287E-13 0.909E+02 -.135E+04   0.147E-14 -.946E+02 0.136E+04   0.101E-17 0.317E+01 -.271E+01   -.440E-13 -.637E-02 0.470E+00
   0.814E-14 0.218E+02 0.161E+03   0.265E-15 -.257E+02 -.157E+03   -.769E-19 0.402E+01 -.446E+01   -.115E-14 -.451E-03 0.272E+00
   0.894E-15 0.282E+02 -.359E+03   -.132E-14 -.318E+02 0.364E+03   -.775E-19 0.398E+01 -.439E+01   -.480E-14 0.184E-01 0.394E-01
   0.354E-14 0.218E+02 -.100E+03   -.114E-14 -.257E+02 0.104E+03   0.553E-19 0.402E+01 -.446E+01   -.420E-14 0.166E-07 0.273E+00
   -.535E-15 0.218E+02 -.132E+02   0.961E-15 -.257E+02 0.173E+02   -.353E-19 0.402E+01 -.446E+01   0.852E-14 0.562E-06 0.273E+00
   0.652E-14 0.219E+02 0.248E+03   -.233E-15 -.257E+02 -.244E+03   0.710E-19 0.402E+01 -.447E+01   0.776E-15 -.333E-01 0.247E+00
   0.409E-14 0.282E+02 -.359E+03   -.125E-14 -.318E+02 0.364E+03   0.100E-18 0.398E+01 -.439E+01   -.635E-14 0.184E-01 0.394E-01
   -.852E-16 0.218E+02 -.187E+03   -.110E-14 -.257E+02 0.192E+03   0.103E-18 0.402E+01 -.446E+01   0.558E-14 -.365E-04 0.273E+00
   0.424E-14 0.218E+02 -.132E+02   0.109E-14 -.257E+02 0.173E+02   -.223E-19 0.402E+01 -.446E+01   0.452E-14 0.562E-06 0.273E+00
   -.478E-15 0.218E+02 0.739E+02   -.477E-15 -.257E+02 -.699E+02   -.369E-19 0.402E+01 -.446E+01   -.330E-14 0.196E-05 0.273E+00
   -.457E-15 0.218E+02 -.275E+03   -.203E-15 -.257E+02 0.279E+03   -.839E-19 0.402E+01 -.446E+01   -.870E-15 -.587E-02 0.263E+00
   0.631E-14 0.218E+02 -.187E+03   0.893E-15 -.257E+02 0.192E+03   -.997E-19 0.402E+01 -.446E+01   0.247E-14 -.365E-04 0.273E+00
   -.302E-15 0.218E+02 -.100E+03   -.808E-15 -.257E+02 0.104E+03   0.898E-19 0.402E+01 -.446E+01   -.553E-15 0.166E-07 0.273E+00
   -.116E-14 0.218E+02 0.161E+03   0.527E-15 -.257E+02 -.157E+03   0.100E-18 0.402E+01 -.446E+01   0.235E-14 -.451E-03 0.272E+00
   -.851E-15 0.219E+02 0.248E+03   0.386E-16 -.257E+02 -.244E+03   -.989E-19 0.402E+01 -.447E+01   0.388E-14 -.333E-01 0.247E+00
   0.974E-14 0.218E+02 -.275E+03   -.380E-15 -.257E+02 0.279E+03   0.947E-19 0.402E+01 -.446E+01   -.361E-14 -.587E-02 0.263E+00
   0.561E-14 0.218E+02 0.739E+02   -.227E-15 -.257E+02 -.699E+02   -.258E-19 0.402E+01 -.446E+01   -.757E-14 0.196E-05 0.273E+00
   -.468E-18 -.934E+02 -.915E+03   -.669E-14 0.119E+03 0.885E+03   -.114E-17 -.252E+02 0.287E+02   0.444E-13 -.745E-03 0.136E+01
   0.750E-13 -.934E+02 -.915E+03   0.605E-14 0.119E+03 0.885E+03   -.309E-18 -.252E+02 0.287E+02   0.229E-13 -.745E-03 0.136E+01
   0.691E-13 -.934E+02 -.479E+03   0.145E-15 0.119E+03 0.450E+03   -.452E-18 -.252E+02 0.287E+02   -.202E-13 0.196E-04 0.137E+01
   0.723E-13 -.934E+02 0.392E+03   -.245E-14 0.119E+03 -.422E+03   0.221E-17 -.252E+02 0.287E+02   0.532E-14 0.140E-05 0.136E+01
   0.613E-13 -.934E+02 -.435E+02   -.592E-14 0.119E+03 0.139E+02   -.170E-17 -.252E+02 0.287E+02   -.405E-13 -.183E-04 0.136E+01
   0.254E-14 -.934E+02 -.435E+02   0.954E-15 0.119E+03 0.139E+02   0.166E-17 -.252E+02 0.287E+02   -.761E-14 -.183E-04 0.136E+01
   -.229E-14 -.933E+02 -.135E+04   0.220E-14 0.119E+03 0.132E+04   -.258E-17 -.248E+02 0.292E+02   -.368E-13 -.773E-01 0.980E+00
   -.115E-14 -.934E+02 0.392E+03   -.884E-15 0.119E+03 -.422E+03   -.255E-17 -.252E+02 0.287E+02   0.388E-13 0.140E-05 0.136E+01
   0.792E-13 -.934E+02 0.828E+03   -.109E-14 0.119E+03 -.858E+03   -.326E-17 -.252E+02 0.287E+02   -.170E-13 0.140E-04 0.136E+01
   -.145E-14 -.934E+02 0.828E+03   -.218E-14 0.119E+03 -.858E+03   0.323E-17 -.252E+02 0.287E+02   0.136E-13 0.140E-04 0.136E+01
   0.709E-13 -.933E+02 0.126E+04   -.128E-14 0.119E+03 -.129E+04   0.254E-17 -.252E+02 0.287E+02   -.263E-13 -.119E-02 0.133E+01
   0.679E-15 -.933E+02 0.126E+04   -.254E-14 0.119E+03 -.129E+04   -.220E-17 -.252E+02 0.287E+02   0.160E-14 -.119E-02 0.133E+01
   0.753E-13 -.987E+02 0.169E+04   0.937E-14 0.126E+03 -.172E+04   0.283E-17 -.264E+02 0.320E+02   -.157E-13 0.377E-01 -.135E+00
   -.923E-15 -.987E+02 0.169E+04   0.814E-14 0.126E+03 -.172E+04   -.290E-17 -.264E+02 0.320E+02   0.297E-14 0.377E-01 -.135E+00
   -.657E-15 -.934E+02 -.479E+03   -.781E-15 0.119E+03 0.450E+03   0.931E-18 -.252E+02 0.287E+02   0.830E-14 0.196E-04 0.137E+01
   0.714E-13 -.933E+02 -.135E+04   -.259E-14 0.119E+03 0.132E+04   -.251E-17 -.248E+02 0.292E+02   -.619E-13 -.773E-01 0.980E+00
 -----------------------------------------------------------------------------------------------
   0.974E-12 0.292E+03 -.353E+03   -.305E-13 -.284E-12 0.250E-11   -.797E-17 -.277E+03 0.328E+03   -.177E-12 -.578E+00 0.373E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -40.47621     45.34131         0.000000     -0.839131      0.716829
      0.00000    -34.82066     39.00599         0.000000     -0.039834      0.117078
      2.00932    -34.46035     42.17365        -0.000000     -0.047127      0.119351
      2.00932    -28.80479     35.83832         0.000000     -0.039849      0.117253
      0.00000    -29.16511     32.67066         0.000000     -0.039814      0.117392
      2.00932    -25.97702     32.67066        -0.000000     -0.039814      0.117392
      0.00000    -26.33734     29.50299        -0.000000     -0.039910      0.117780
      0.00000    -31.99289     35.83832         0.000000     -0.039849      0.117253
      2.00932    -23.14924     29.50299        -0.000000     -0.039910      0.117780
      0.00000    -23.50956     26.33533        -0.000000     -0.045589      0.120924
      0.00000    -37.64844     42.17365         0.000000     -0.047127      0.119351
      2.00932    -31.63257     39.00599        -0.000000     -0.039834      0.117078
      2.00932    -17.49369     23.16766         0.000000     -0.656941      0.742245
      2.00932    -20.32147     26.33533        -0.000000     -0.045589      0.120924
      0.00000    -20.68178     23.16766         0.000000     -0.656941      0.742245
      2.00932    -37.28812     45.34131        -0.000000     -0.839131      0.716829
      2.00932    -21.04897     27.15027         0.000000     -0.093189     -0.385626
      0.00000    -41.20371     46.15626        -0.000000      0.166268     -0.521905
      2.00932    -29.53229     36.65326         0.000000     -0.093743     -0.386359
      0.00000    -29.89261     33.48560         0.000000     -0.093765     -0.386353
      2.00932    -18.22119     23.98261        -0.000000     -0.103172     -0.437553
      2.00932    -38.01562     46.15626         0.000000      0.166268     -0.521905
      0.00000    -35.54816     39.82093         0.000000     -0.093676     -0.386445
      2.00932    -26.70452     33.48560         0.000000     -0.093765     -0.386353
      0.00000    -27.06483     30.31793         0.000000     -0.093692     -0.386406
      0.00000    -38.37593     42.98859         0.000000     -0.086458     -0.386405
      2.00932    -32.36007     39.82093         0.000000     -0.093676     -0.386445
      0.00000    -32.72038     36.65326         0.000000     -0.093743     -0.386359
      0.00000    -24.23706     27.15027         0.000000     -0.093189     -0.385626
      0.00000    -21.40928     23.98261         0.000000     -0.103172     -0.437553
      2.00932    -35.18784     42.98859         0.000000     -0.086458     -0.386405
      2.00932    -23.87674     30.31793         0.000000     -0.093692     -0.386406
      0.00000    -36.87598     41.30835        -0.000000      0.134908      0.266732
      2.00932    -33.68789     41.30835        -0.000000      0.134908      0.266732
      2.00932    -30.86012     38.14069        -0.000000      0.131937      0.268519
      2.00932    -25.20457     31.80536         0.000000      0.131875      0.268870
      2.00932    -28.03234     34.97302         0.000000      0.131787      0.268746
      0.00000    -31.22043     34.97302        -0.000000      0.131787      0.268746
      0.00000    -39.70376     44.47602        -0.000000      0.630567     -0.082307
      0.00000    -28.39266     31.80536         0.000000      0.131875      0.268870
      2.00932    -22.37679     28.63770        -0.000000      0.131896      0.269332
      0.00000    -25.56488     28.63770        -0.000000      0.131896      0.269332
      2.00932    -19.54902     25.47003        -0.000000      0.132882      0.271873
      0.00000    -22.73711     25.47003         0.000000      0.132882      0.271873
      2.00932    -16.72124     22.30237         0.000000      0.813770     -0.423566
      0.00000    -19.90933     22.30237        -0.000000      0.813770     -0.423566
      0.00000    -34.04821     38.14069        -0.000000      0.131937      0.268519
      2.00932    -36.51567     44.47602        -0.000000      0.630567     -0.082307
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     13.768402     12.270291


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -319.51736041 eV

  energy  without entropy=     -319.51736041  energy(sigma->0) =     -319.51736041
 


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


    POTLOK:  cpu time      0.8234: real time      0.8281


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


 writing wavefunctions
     LOOP+:  cpu time    651.4945: real time    656.7650
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -4.565550;  160.000000 electrons
         Band energy:-0.198305E+04;  BLOECHL correction:   -0.007118

 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):      704.934
                            User time (sec):      663.642
                          System time (sec):       41.291
                         Elapsed time (sec):      711.034
  
                   Maximum memory used (kb):      770856.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       259388
                          Major page faults:          106
                 Voluntary context switches:         1347
