 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  16:08:56
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.02
   PREC = Accurate
   ISMEAR = -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  0.285  0.000  0.015-  18 1.09  46 1.16
   2  0.629  0.000  0.015-  23 1.09  33 1.16
   3  0.658  0.500  0.515-  31 1.09  34 1.16
   4  0.543  0.500  0.515-  19 1.09  37 1.16
   5  0.514  0.000  0.015-  20 1.09  38 1.16
   6  0.486  0.500  0.515-  24 1.09  36 1.16
   7  0.457  0.000  0.015-  25 1.09  40 1.16
   8  0.572  0.000  0.015-  28 1.09  47 1.16
   9  0.428  0.500  0.515-  32 1.09  41 1.16
  10  0.400  0.000  0.015-  29 1.09  42 1.16
  11  0.686  0.000  0.015-  26 1.09  39 1.16
  12  0.600  0.500  0.515-  27 1.09  35 1.16
  13  0.314  0.500  0.515-  21 1.09  45 1.16
  14  0.371  0.500  0.515-  17 1.09  43 1.16
  15  0.342  0.000  0.015-  30 1.09  44 1.16
  16  0.715  0.500  0.515-  22 1.09  48 1.16
  17  0.371  0.500  0.772-  14 1.09
  18  0.285  0.000  0.272-   1 1.09
  19  0.543  0.500  0.772-   4 1.09
  20  0.514  0.000  0.272-   5 1.09
  21  0.314  0.500  0.772-  13 1.09
  22  0.715  0.500  0.772-  16 1.09
  23  0.629  0.000  0.272-   2 1.09
  24  0.486  0.500  0.772-   6 1.09
  25  0.457  0.000  0.272-   7 1.09
  26  0.686  0.000  0.272-  11 1.09
  27  0.600  0.500  0.772-  12 1.09
  28  0.572  0.000  0.272-   8 1.09
  29  0.400  0.000  0.272-  10 1.09
  30  0.342  0.000  0.272-  15 1.09
  31  0.658  0.500  0.772-   3 1.09
  32  0.428  0.500  0.772-   9 1.09
  33  0.629  0.000  0.741-   2 1.16
  34  0.658  0.500  0.241-   3 1.16
  35  0.600  0.500  0.241-  12 1.16
  36  0.486  0.500  0.241-   6 1.16
  37  0.543  0.500  0.241-   4 1.16
  38  0.514  0.000  0.741-   5 1.16
  39  0.686  0.000  0.741-  11 1.16
  40  0.457  0.000  0.741-   7 1.16
  41  0.428  0.500  0.241-   9 1.16
  42  0.400  0.000  0.741-  10 1.16
  43  0.371  0.500  0.241-  14 1.16
  44  0.342  0.000  0.741-  15 1.16
  45  0.314  0.500  0.241-  13 1.16
  46  0.285  0.000  0.741-   1 1.16
  47  0.572  0.000  0.741-   8 1.16
  48  0.715  0.500  0.241-  16 1.16
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.2462230307
 B/A-ratio  =     1.1201965825
 C/A-ratio  =    16.5181444682
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   0.0000000000,  -4.2462230307)
 A2 = (   0.0000000000,   4.7566045276,   0.0000000000)
 A3 = (  70.1397254656,   0.0000000000,   0.0000000000)


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

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


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


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


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

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


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


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


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


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

                                     Primitive cell                                     

  volume of cell :    1416.6544

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

  length of vectors
    70.139725466  4.756604528  4.246223031     0.014257256  0.210234001  0.235503409

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

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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

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

  Length of vectors
     0.014257256  0.042046800  0.047100682

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

 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
  0.000000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.000000  0.200000  0.200000      4.000000
  0.000000  0.400000  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.000000  0.200000  0.400000      4.000000
  0.000000  0.400000  0.400000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.042047  0.000000      2.000000
  0.000000  0.084094  0.000000      2.000000
  0.000000  0.000000  0.047101      2.000000
  0.000000  0.042047  0.047101      4.000000
  0.000000  0.084094  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.000000  0.042047  0.094201      4.000000
  0.000000  0.084094  0.094201      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    108
   number of dos      NEDOS =    301   number of ions     NIONS =     48
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12211
   dimension x,y,z NGX =   686 NGY =   48 NGZ =   42
   dimension x,y,z NGXF=  1372 NGYF=   96 NGZF=   84
   support grid    NGXF=  1372 NGYF=   96 NGZF=   84
   ions per type =              16  16  16
   NGX,Y,Z   is equivalent  to a cutoff of  16.26, 16.78, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.52, 33.55, 32.89 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u. 171.57 11.64 10.39*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.112E-24a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =    -5;   SIGMA  =   0.02  broadening in eV -4-tet -1-fermi 0-gaus

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      29.51       199.17
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.791335  1.495406  8.520112  0.626211
  Thomas-Fermi vector in A             =   1.896854
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


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

  length of vectors
    70.139725466  4.756604528  4.246223031     0.014257256  0.210234001  0.235503409


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

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.00000000  0.04204680  0.00000000       0.080
   0.00000000  0.08409360  0.00000000       0.080
   0.00000000  0.00000000  0.04710068       0.080
   0.00000000  0.04204680  0.04710068       0.160
   0.00000000  0.08409360  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.00000000  0.04204680  0.09420136       0.160
   0.00000000  0.08409360  0.09420136       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.00000000  0.20000000  0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.00000000  0.00000000  0.20000000       0.080
   0.00000000  0.20000000  0.20000000       0.160
   0.00000000  0.40000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.00000000  0.20000000  0.40000000       0.160
   0.00000000  0.40000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.28514511  0.00000000  0.01453229
   0.62891293  0.00000000  0.01453229
   0.65756025  0.50000000  0.51453229
   0.54297098  0.50000000  0.51453229
   0.51432366  0.00000000  0.01453229
   0.48567634  0.50000000  0.51453229
   0.45702902  0.00000000  0.01453229
   0.57161830  0.00000000  0.01453229
   0.42838170  0.50000000  0.51453229
   0.39973439  0.00000000  0.01453229
   0.68620757  0.00000000  0.01453229
   0.60026561  0.50000000  0.51453229
   0.31379243  0.50000000  0.51453229
   0.37108707  0.50000000  0.51453229
   0.34243975  0.00000000  0.01453229
   0.71485489  0.50000000  0.51453229
   0.37108707  0.50000000  0.77180113
   0.28514511  0.00000000  0.27180113
   0.54297098  0.50000000  0.77180113
   0.51432366  0.00000000  0.27180113
   0.31379243  0.50000000  0.77180113
   0.71485489  0.50000000  0.77180113
   0.62891293  0.00000000  0.27180113
   0.48567634  0.50000000  0.77180113
   0.45702902  0.00000000  0.27180113
   0.68620757  0.00000000  0.27180113
   0.60026561  0.50000000  0.77180113
   0.57161830  0.00000000  0.27180113
   0.39973439  0.00000000  0.27180113
   0.34243975  0.00000000  0.27180113
   0.65756025  0.50000000  0.77180113
   0.42838170  0.50000000  0.77180113
   0.62891293  0.00000000  0.74136653
   0.65756025  0.50000000  0.24136653
   0.60026561  0.50000000  0.24136653
   0.48567634  0.50000000  0.24136653
   0.54297098  0.50000000  0.24136653
   0.51432366  0.00000000  0.74136653
   0.68620757  0.00000000  0.74136653
   0.45702902  0.00000000  0.74136653
   0.42838170  0.50000000  0.24136653
   0.39973439  0.00000000  0.74136653
   0.37108707  0.50000000  0.24136653
   0.34243975  0.00000000  0.74136653
   0.31379243  0.50000000  0.24136653
   0.28514511  0.00000000  0.74136653
   0.57161830  0.00000000  0.74136653
   0.71485489  0.50000000  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
  20.00000000  0.00000000  0.06170734
  44.11178037  0.00000000  0.06170734
  46.12109540  2.37830226  2.18481886
  38.08383528  2.37830226  2.18481886
  36.07452025  0.00000000  0.06170734
  34.06520522  2.37830226  2.18481886
  32.05589019  0.00000000  0.06170734
  40.09315031  0.00000000  0.06170734
  30.04657516  2.37830226  2.18481886
  28.03726012  0.00000000  0.06170734
  48.13041043  0.00000000  0.06170734
  42.10246534  2.37830226  2.18481886
  22.00931503  2.37830226  2.18481886
  26.02794509  2.37830226  2.18481886
  24.01863006  0.00000000  0.06170734
  50.13972547  2.37830226  2.18481886
  26.02794509  2.37830226  3.27723975
  20.00000000  0.00000000  1.15412824
  38.08383528  2.37830226  3.27723975
  36.07452025  0.00000000  1.15412824
  22.00931503  2.37830226  3.27723975
  50.13972547  2.37830226  3.27723975
  44.11178037  0.00000000  1.15412824
  34.06520522  2.37830226  3.27723975
  32.05589019  0.00000000  1.15412824
  48.13041043  0.00000000  1.15412824
  42.10246534  2.37830226  3.27723975
  40.09315031  0.00000000  1.15412824
  28.03726012  0.00000000  1.15412824
  24.01863006  0.00000000  1.15412824
  46.12109540  2.37830226  3.27723975
  30.04657516  2.37830226  3.27723975
  44.11178037  0.00000000  3.14800763
  46.12109540  2.37830226  1.02489612
  42.10246534  2.37830226  1.02489612
  34.06520522  2.37830226  1.02489612
  38.08383528  2.37830226  1.02489612
  36.07452025  0.00000000  3.14800763
  48.13041043  0.00000000  3.14800763
  32.05589019  0.00000000  3.14800763
  30.04657516  2.37830226  1.02489612
  28.03726012  0.00000000  3.14800763
  26.02794509  2.37830226  1.02489612
  24.01863006  0.00000000  3.14800763
  22.00931503  2.37830226  1.02489612
  20.00000000  0.00000000  3.14800763
  40.09315031  0.00000000  3.14800763
  50.13972547  2.37830226  1.02489612
 


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


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

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

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


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


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

   base      :      30000. kBytes
   nonl-proj :      54183. kBytes
   fftplans  :      34110. kBytes
   grid      :      59179. kBytes
   one-center:         36. kBytes
   wavefun   :      84727. kBytes
 
     INWAV:  cpu time      3.5013: real time      3.5182
 Broyden mixing: mesh for mixing (old mesh)
   NGX =343   NGY = 23   NGZ = 21
  (NGX  =***   NGY  = 96   NGZ  = 84)
  gives a total of 165669 points

 initial charge density was supplied:
 number of electron     160.0000002 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          840 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0031: real time      0.0031


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




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


    POTLOK:  cpu time      0.4855: real time      0.4882
    SETDIJ:  cpu time      0.0049: real time      0.0053
     EDDAV:  cpu time     21.4460: real time     21.6065
 BZINTS: Fermi energy:   -6.593524;  160.000000 electrons
         Band energy:-0.180034E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0055: real time      0.0056
    CHARGE:  cpu time      1.1831: real time      1.1909
    MIXING:  cpu time      0.0195: real time      0.0197
    --------------------------------------------
      LOOP:  cpu time     23.1446: real time     23.3163

 eigenvalue-minimisations  :  2256
 total energy-change (2. order) :-0.3199055E+03  (-0.9799403E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7388987 magnetization 

 Broyden mixing:
  rms(total) = 0.12468E-02    rms(broyden)= 0.12468E-02
  rms(prec ) = 0.12859E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199553.95872037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69415727
  PAW double counting   =     14451.06499065   -14484.42639670
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1800.33898123
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90547400 eV

  energy without entropy =     -319.90547400  energy(sigma->0) =     -319.90547400


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




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


    POTLOK:  cpu time      0.4816: real time      0.4851
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     20.1675: real time     20.3161
 BZINTS: Fermi energy:   -6.594177;  160.000000 electrons
         Band energy:-0.180032E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      1.1814: real time      1.1891
    MIXING:  cpu time      0.0214: real time      0.0215
    --------------------------------------------
      LOOP:  cpu time     21.8593: real time     22.0193

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.8196928E-05  (-0.4174499E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7389127 magnetization 

 Broyden mixing:
  rms(total) = 0.71299E-03    rms(broyden)= 0.71298E-03
  rms(prec ) = 0.76667E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8894
  1.8894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199553.97519750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69427222
  PAW double counting   =     14451.09958437   -14484.46093697
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1800.32268068
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90548219 eV

  energy without entropy =     -319.90548219  energy(sigma->0) =     -319.90548219


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




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


    POTLOK:  cpu time      0.4780: real time      0.4816
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     22.6896: real time     22.8826
 BZINTS: Fermi energy:   -6.594748;  160.000000 electrons
         Band energy:-0.180029E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0046: real time      0.0048
    CHARGE:  cpu time      1.1960: real time      1.2040
    MIXING:  cpu time      0.0201: real time      0.0202
    --------------------------------------------
      LOOP:  cpu time     24.3921: real time     24.5970

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) :-0.1826886E-04  (-0.9153071E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7389129 magnetization 

 Broyden mixing:
  rms(total) = 0.23656E-03    rms(broyden)= 0.23655E-03
  rms(prec ) = 0.34960E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3919
  1.3919  1.3919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199554.00638316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69447166
  PAW double counting   =     14451.15160230   -14484.51291254
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1800.29175509
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90550046 eV

  energy without entropy =     -319.90550046  energy(sigma->0) =     -319.90550046


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




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


    POTLOK:  cpu time      0.4759: real time      0.4789
    SETDIJ:  cpu time      0.0034: real time      0.0035
     EDDAV:  cpu time     17.8350: real time     17.9694
 BZINTS: Fermi energy:   -6.595238;  160.000000 electrons
         Band energy:-0.180028E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      1.1828: real time      1.1906
    MIXING:  cpu time      0.0212: real time      0.0213
    --------------------------------------------
      LOOP:  cpu time     19.5221: real time     19.6674

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.6382523E-05  (-0.2337557E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7389113 magnetization 

 Broyden mixing:
  rms(total) = 0.20620E-03    rms(broyden)= 0.20620E-03
  rms(prec ) = 0.32699E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1022
  1.3032  1.3032  0.7002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199554.01845723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69439947
  PAW double counting   =     14451.13888743   -14484.50018980
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1800.27962309
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90550684 eV

  energy without entropy =     -319.90550684  energy(sigma->0) =     -319.90550684


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




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


    POTLOK:  cpu time      0.4743: real time      0.4777
    SETDIJ:  cpu time      0.0040: real time      0.0041
     EDDAV:  cpu time     15.2986: real time     15.4225
 BZINTS: Fermi energy:   -6.595737;  160.000000 electrons
         Band energy:-0.180027E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      1.1970: real time      1.2063
    MIXING:  cpu time      0.0197: real time      0.0198
    --------------------------------------------
      LOOP:  cpu time     16.9973: real time     17.1341

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.3685995E-05  (-0.2211811E-07)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7389095 magnetization 

 Broyden mixing:
  rms(total) = 0.16983E-03    rms(broyden)= 0.16983E-03
  rms(prec ) = 0.30324E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4211
  2.0041  0.9215  1.3793  1.3793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199554.02677685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69439360
  PAW double counting   =     14451.14232941   -14484.50362699
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1800.27130608
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90551053 eV

  energy without entropy =     -319.90551053  energy(sigma->0) =     -319.90551053


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




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


    POTLOK:  cpu time      0.4735: real time      0.4767
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     16.2705: real time     16.3988
 BZINTS: Fermi energy:   -6.596088;  160.000000 electrons
         Band energy:-0.180023E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      1.1780: real time      1.1861
    MIXING:  cpu time      0.0221: real time      0.0222
    --------------------------------------------
      LOOP:  cpu time     17.9515: real time     18.0912

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1415588E-04  (-0.3938894E-08)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7389105 magnetization 

 Broyden mixing:
  rms(total) = 0.11821E-03    rms(broyden)= 0.11821E-03
  rms(prec ) = 0.26880E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4557
  2.6694  1.2889  1.2042  1.2042  0.9117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199554.06348925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69437900
  PAW double counting   =     14451.15325935   -14484.51453243
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1800.23461774
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90552469 eV

  energy without entropy =     -319.90552469  energy(sigma->0) =     -319.90552469


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




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


    POTLOK:  cpu time      0.4787: real time      0.4817
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     16.4113: real time     16.5487
 BZINTS: Fermi energy:   -6.596411;  160.000000 electrons
         Band energy:-0.180020E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0036: real time      0.0037
    CHARGE:  cpu time      1.2002: real time      1.2075
    MIXING:  cpu time      0.0208: real time      0.0209
    --------------------------------------------
      LOOP:  cpu time     18.1179: real time     18.2658

 eigenvalue-minimisations  :  1572
 total energy-change (2. order) :-0.1034679E-04  (-0.9680362E-08)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7389097 magnetization 

 Broyden mixing:
  rms(total) = 0.12530E-03    rms(broyden)= 0.12530E-03
  rms(prec ) = 0.26336E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3532
  2.6009  1.6870  1.0759  1.0759  0.8773  0.8021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199554.10239444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69438475
  PAW double counting   =     14451.15199963   -14484.51326566
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1800.19573569
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90553503 eV

  energy without entropy =     -319.90553503  energy(sigma->0) =     -319.90553503


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




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


    POTLOK:  cpu time      0.4777: real time      0.4806
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     17.4840: real time     17.6150
 BZINTS: Fermi energy:   -6.596522;  160.000000 electrons
         Band energy:-0.180011E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      1.1788: real time      1.1868
    MIXING:  cpu time      0.0212: real time      0.0213
    --------------------------------------------
      LOOP:  cpu time     19.1687: real time     19.3107

 eigenvalue-minimisations  :  1700
 total energy-change (2. order) :-0.8823017E-05  (-0.6507992E-08)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7389104 magnetization 

 Broyden mixing:
  rms(total) = 0.11878E-03    rms(broyden)= 0.11878E-03
  rms(prec ) = 0.24400E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7281
  4.1610  2.3317  1.4552  1.4552  1.0008  0.8464  0.8464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199554.18897294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69438134
  PAW double counting   =     14451.12569557   -14484.48697825
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1800.10914596
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90554386 eV

  energy without entropy =     -319.90554386  energy(sigma->0) =     -319.90554386


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




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


    POTLOK:  cpu time      0.4713: real time      0.4747
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     18.8224: real time     18.9843
 BZINTS: Fermi energy:   -6.596172;  160.000000 electrons
         Band energy:-0.179991E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time     19.3005: real time     19.4658

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2617435E-06  (-0.2826674E-07)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7389104 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.45464763
  Ewald energy   TEWEN  =    193629.56457783
  -Hartree energ DENC   =   -199554.39061449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69442003
  PAW double counting   =     14451.09516026   -14484.45646199
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1799.90752430
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90554412 eV

  energy without entropy =     -319.90554412  energy(sigma->0) =     -319.90554412


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -58.5160       2 -58.5327       3 -58.5341       4 -58.5295       5 -58.5296
       6 -58.5296       7 -58.5295       8 -58.5306       9 -58.5306      10 -58.5320
      11 -58.5374      12 -58.5320      13 -58.5374      14 -58.5327      15 -58.5341
      16 -58.5160      17 -42.2044      18 -42.2419      19 -42.2005      20 -42.2004
      21 -42.2020      22 -42.2419      23 -42.2044      24 -42.2004      25 -42.2005
      26 -42.2020      27 -42.2029      28 -42.2015      29 -42.2029      30 -42.2058
      31 -42.2058      32 -42.2015      33 -72.1231      34 -72.1243      35 -72.1222
      36 -72.1199      37 -72.1198      38 -72.1199      39 -72.1260      40 -72.1198
      41 -72.1208      42 -72.1222      43 -72.1231      44 -72.1243      45 -72.1260
      46 -72.1337      47 -72.1208      48 -72.1337
 
 
 
 E-fermi :  -6.5962     XC(G=0):  -3.5621     alpha+bet : -2.4251

 Fermi energy:        -6.5961716405

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.4342      2.00000
      2     -21.4267      2.00000
      3     -21.4118      2.00000
      4     -21.3923      2.00000
      5     -21.3693      2.00000
      6     -21.3438      2.00000
      7     -21.3174      2.00000
      8     -21.2915      2.00000
      9     -21.2672      2.00000
     10     -21.2453      2.00000
     11     -21.2265      2.00000
     12     -21.2112      2.00000
     13     -21.1990      2.00000
     14     -21.1900      2.00000
     15     -21.1834      2.00000
     16     -21.1778      2.00000
     17     -12.4438      2.00000
     18     -12.4417      2.00000
     19     -12.4355      2.00000
     20     -12.4284      2.00000
     21     -12.4201      2.00000
     22     -12.4106      2.00000
     23     -12.4009      2.00000
     24     -12.3916      2.00000
     25     -12.3878      2.00000
     26     -12.3867      2.00000
     27     -12.3825      2.00000
     28     -12.3814      2.00000
     29     -12.3764      2.00000
     30     -12.3763      2.00000
     31     -12.3711      2.00000
     32     -12.3708      2.00000
     33      -8.4905      2.00000
     34      -8.4902      2.00000
     35      -8.4882      2.00000
     36      -8.4858      2.00000
     37      -8.4836      2.00000
     38      -8.4822      2.00000
     39      -8.4712      2.00000
     40      -8.4506      2.00000
     41      -8.4232      2.00000
     42      -8.3912      2.00000
     43      -8.3570      2.00000
     44      -8.3235      2.00000
     45      -8.2928      2.00000
     46      -8.2672      2.00000
     47      -8.2479      2.00000
     48      -8.2339      2.00000
     49      -7.9175      2.00000
     50      -7.8858      2.00000
     51      -7.8313      2.00000
     52      -7.7575      2.00000
     53      -7.6673      2.00000
     54      -7.5634      2.00000
     55      -7.5224      2.00000
     56      -7.5217      2.00000
     57      -7.5138      2.00000
     58      -7.5083      2.00000
     59      -7.5029      2.00000
     60      -7.4788      2.00000
     61      -7.4500      2.00000
     62      -7.4357      2.00000
     63      -7.3770      2.00000
     64      -7.3310      2.00000
     65      -7.3040      2.00000
     66      -7.2189      2.00000
     67      -7.2108      2.00000
     68      -7.1250      2.00000
     69      -7.0938      2.00000
     70      -7.0269      2.00000
     71      -6.9841      2.00000
     72      -6.9306      2.00000
     73      -6.8854      2.00000
     74      -6.8436      2.00000
     75      -6.8005      2.00000
     76      -6.7736      2.00000
     77      -6.7323      2.00000
     78      -6.7265      2.00000
     79      -6.6823      2.00000
     80      -6.6499      2.00000
     81       0.6750      0.00000
     82       0.7124      0.00000
     83       0.7767      0.00000
     84       0.8642      0.00000
     85       0.9724      0.00000
     86       1.0084      0.00000
     87       1.0084      0.00000
     88       1.0315      0.00000
     89       1.0364      0.00000
     90       1.0697      0.00000
     91       1.0951      0.00000
     92       1.0984      0.00000
     93       1.1134      0.00000
     94       1.1500      0.00000
     95       1.1853      0.00000
     96       1.2384      0.00000
     97       1.3031      0.00000
     98       1.3883      0.00000
     99       1.4407      0.00000
    100       1.5433      0.00000
    101       1.5705      0.00000
    102       1.6361      0.00000
    103       1.6896      0.00000
    104       1.6981      0.00000
    105       1.7715      0.00000
    106       1.8127      0.00000
    107       1.8474      0.00000
    108       1.9307      0.00000

 k-point     2 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.4086      2.00000
      2     -21.4023      2.00000
      3     -21.3893      2.00000
      4     -21.3725      2.00000
      5     -21.3528      2.00000
      6     -21.3311      2.00000
      7     -21.3090      2.00000
      8     -21.2876      2.00000
      9     -21.2678      2.00000
     10     -21.2505      2.00000
     11     -21.2360      2.00000
     12     -21.2246      2.00000
     13     -21.2159      2.00000
     14     -21.2098      2.00000
     15     -21.2052      2.00000
     16     -21.2009      2.00000
     17     -12.4438      2.00000
     18     -12.4408      2.00000
     19     -12.4331      2.00000
     20     -12.4241      2.00000
     21     -12.4143      2.00000
     22     -12.4040      2.00000
     23     -12.3973      2.00000
     24     -12.3960      2.00000
     25     -12.3903      2.00000
     26     -12.3872      2.00000
     27     -12.3805      2.00000
     28     -12.3787      2.00000
     29     -12.3719      2.00000
     30     -12.3713      2.00000
     31     -12.3646      2.00000
     32     -12.3644      2.00000
     33      -8.5493      2.00000
     34      -8.5333      2.00000
     35      -8.5071      2.00000
     36      -8.4783      2.00000
     37      -8.4550      2.00000
     38      -8.4424      2.00000
     39      -8.4366      2.00000
     40      -8.4282      2.00000
     41      -8.4137      2.00000
     42      -8.3947      2.00000
     43      -8.3738      2.00000
     44      -8.3534      2.00000
     45      -8.3353      2.00000
     46      -8.3210      2.00000
     47      -8.3107      2.00000
     48      -8.3024      2.00000
     49      -7.9361      2.00000
     50      -7.9342      2.00000
     51      -7.8912      2.00000
     52      -7.8842      2.00000
     53      -7.8244      2.00000
     54      -7.8135      2.00000
     55      -7.7483      2.00000
     56      -7.7462      2.00000
     57      -7.6607      2.00000
     58      -7.5620      2.00000
     59      -7.4657      2.00000
     60      -7.4192      2.00000
     61      -7.3655      2.00000
     62      -7.3587      2.00000
     63      -7.2759      2.00000
     64      -7.2712      2.00000
     65      -7.1828      2.00000
     66      -7.1780      2.00000
     67      -7.0873      2.00000
     68      -7.0847      2.00000
     69      -6.9989      2.00000
     70      -6.9873      2.00000
     71      -6.9135      2.00000
     72      -6.8976      2.00000
     73      -6.8347      2.00000
     74      -6.8193      2.00000
     75      -6.7639      2.00000
     76      -6.7449      2.00000
     77      -6.7043      2.00000
     78      -6.7024      2.00000
     79      -6.6706      2.00000
     80      -6.6704      2.00000
     81       0.6307      0.00000
     82       0.6336      0.00000
     83       0.6612      0.00000
     84       0.6727      0.00000
     85       0.7079      0.00000
     86       0.7248      0.00000
     87       0.7601      0.00000
     88       0.7700      0.00000
     89       0.8614      0.00000
     90       0.9736      0.00000
     91       1.0879      0.00000
     92       1.1847      0.00000
     93       1.2545      0.00000
     94       1.2640      0.00000
     95       1.3267      0.00000
     96       1.3362      0.00000
     97       1.4403      0.00000
     98       1.4484      0.00000
     99       1.5731      0.00000
    100       1.5804      0.00000
    101       1.7060      0.00000
    102       1.7216      0.00000
    103       1.8212      0.00000
    104       1.8525      0.00000
    105       1.9096      0.00000
    106       1.9366      0.00000
    107       2.0148      0.00000
    108       2.0405      0.00000

 k-point     3 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -21.3427      2.00000
      2     -21.3395      2.00000
      3     -21.3317      2.00000
      4     -21.3221      2.00000
      5     -21.3112      2.00000
      6     -21.2997      2.00000
      7     -21.2890      2.00000
      8     -21.2795      2.00000
      9     -21.2721      2.00000
     10     -21.2672      2.00000
     11     -21.2649      2.00000
     12     -21.2637      2.00000
     13     -21.2615      2.00000
     14     -21.2612      2.00000
     15     -21.2597      2.00000
     16     -21.2597      2.00000
     17     -12.4385      2.00000
     18     -12.4341      2.00000
     19     -12.4252      2.00000
     20     -12.4210      2.00000
     21     -12.4144      2.00000
     22     -12.4135      2.00000
     23     -12.4014      2.00000
     24     -12.4009      2.00000
     25     -12.3866      2.00000
     26     -12.3865      2.00000
     27     -12.3729      2.00000
     28     -12.3725      2.00000
     29     -12.3612      2.00000
     30     -12.3609      2.00000
     31     -12.3516      2.00000
     32     -12.3516      2.00000
     33      -8.5654      2.00000
     34      -8.5490      2.00000
     35      -8.5196      2.00000
     36      -8.4805      2.00000
     37      -8.4539      2.00000
     38      -8.4510      2.00000
     39      -8.4437      2.00000
     40      -8.4343      2.00000
     41      -8.4341      2.00000
     42      -8.4218      2.00000
     43      -8.4051      2.00000
     44      -8.3854      2.00000
     45      -8.3824      2.00000
     46      -8.3568      2.00000
     47      -8.3430      2.00000
     48      -8.3344      2.00000
     49      -8.1281      2.00000
     50      -8.1277      2.00000
     51      -8.0500      2.00000
     52      -8.0484      2.00000
     53      -7.9424      2.00000
     54      -7.9389      2.00000
     55      -7.8159      2.00000
     56      -7.8094      2.00000
     57      -7.6771      2.00000
     58      -7.6663      2.00000
     59      -7.5338      2.00000
     60      -7.5159      2.00000
     61      -7.4000      2.00000
     62      -7.3602      2.00000
     63      -7.2417      2.00000
     64      -7.2101      2.00000
     65      -7.1045      2.00000
     66      -7.0993      2.00000
     67      -6.9937      2.00000
     68      -6.9899      2.00000
     69      -6.8994      2.00000
     70      -6.8969      2.00000
     71      -6.8226      2.00000
     72      -6.8201      2.00000
     73      -6.7611      2.00000
     74      -6.7592      2.00000
     75      -6.7142      2.00000
     76      -6.7132      2.00000
     77      -6.6809      2.00000
     78      -6.6805      2.00000
     79      -6.6592      2.00000
     80      -6.6592      2.00000
     81       0.4074      0.00000
     82       0.4086      0.00000
     83       0.4646      0.00000
     84       0.4690      0.00000
     85       0.5590      0.00000
     86       0.5684      0.00000
     87       0.6824      0.00000
     88       0.6981      0.00000
     89       0.8251      0.00000
     90       0.8487      0.00000
     91       0.9721      0.00000
     92       1.0063      0.00000
     93       1.0937      0.00000
     94       1.1996      0.00000
     95       1.3384      0.00000
     96       1.4668      0.00000
     97       1.5404      0.00000
     98       1.5771      0.00000
     99       1.6659      0.00000
    100       1.7339      0.00000
    101       1.8295      0.00000
    102       1.8531      0.00000
    103       1.9480      0.00000
    104       1.9508      0.00000
    105       2.0445      0.00000
    106       2.0522      0.00000
    107       2.1292      0.00000
    108       2.1463      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.3927      2.00000
      2     -21.3863      2.00000
      3     -21.3733      2.00000
      4     -21.3564      2.00000
      5     -21.3366      2.00000
      6     -21.3147      2.00000
      7     -21.2925      2.00000
      8     -21.2709      2.00000
      9     -21.2510      2.00000
     10     -21.2335      2.00000
     11     -21.2189      2.00000
     12     -21.2074      2.00000
     13     -21.1985      2.00000
     14     -21.1924      2.00000
     15     -21.1878      2.00000
     16     -21.1834      2.00000
     17     -12.6867      2.00000
     18     -12.6857      2.00000
     19     -12.6810      2.00000
     20     -12.6765      2.00000
     21     -12.6710      2.00000
     22     -12.6661      2.00000
     23     -12.6633      2.00000
     24     -12.6627      2.00000
     25     -12.6565      2.00000
     26     -12.6562      2.00000
     27     -12.6501      2.00000
     28     -12.6500      2.00000
     29     -12.6447      2.00000
     30     -12.6445      2.00000
     31     -12.6394      2.00000
     32     -12.6394      2.00000
     33      -8.0626      2.00000
     34      -8.0618      2.00000
     35      -8.0509      2.00000
     36      -8.0485      2.00000
     37      -8.0318      2.00000
     38      -8.0302      2.00000
     39      -8.0166      2.00000
     40      -8.0107      2.00000
     41      -8.0070      2.00000
     42      -7.9815      2.00000
     43      -7.9512      2.00000
     44      -7.9209      2.00000
     45      -7.8926      2.00000
     46      -7.8686      2.00000
     47      -7.8502      2.00000
     48      -7.8366      2.00000
     49      -7.7827      2.00000
     50      -7.7547      2.00000
     51      -7.7062      2.00000
     52      -7.6410      2.00000
     53      -7.5619      2.00000
     54      -7.4717      2.00000
     55      -7.4179      2.00000
     56      -7.4163      2.00000
     57      -7.4111      2.00000
     58      -7.4051      2.00000
     59      -7.3999      2.00000
     60      -7.3763      2.00000
     61      -7.3746      2.00000
     62      -7.3397      2.00000
     63      -7.2916      2.00000
     64      -7.2743      2.00000
     65      -7.2330      2.00000
     66      -7.1749      2.00000
     67      -7.1653      2.00000
     68      -7.0904      2.00000
     69      -7.0801      2.00000
     70      -7.0117      2.00000
     71      -6.9932      2.00000
     72      -6.9334      2.00000
     73      -6.9171      2.00000
     74      -6.8619      2.00000
     75      -6.8531      2.00000
     76      -6.8040      2.00000
     77      -6.8028      2.00000
     78      -6.7667      2.00000
     79      -6.7643      2.00000
     80      -6.7431      2.00000
     81       0.5310      0.00000
     82       0.5401      0.00000
     83       0.5620      0.00000
     84       0.5704      0.00000
     85       0.5828      0.00000
     86       0.5998      0.00000
     87       0.6208      0.00000
     88       0.6451      0.00000
     89       0.6743      0.00000
     90       0.6904      0.00000
     91       0.7434      0.00000
     92       0.7579      0.00000
     93       0.7959      0.00000
     94       0.8282      0.00000
     95       0.9005      0.00000
     96       0.9096      0.00000
     97       0.9274      0.00000
     98       0.9832      0.00000
     99       1.0393      0.00000
    100       1.0927      0.00000
    101       1.1608      0.00000
    102       1.2880      0.00000
    103       1.2942      0.00000
    104       1.4156      0.00000
    105       1.4959      0.00000
    106       1.5376      0.00000
    107       1.6484      0.00000
    108       1.6744      0.00000

 k-point     5 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -21.3712      2.00000
      2     -21.3659      2.00000
      3     -21.3545      2.00000
      4     -21.3398      2.00000
      5     -21.3228      2.00000
      6     -21.3041      2.00000
      7     -21.2854      2.00000
      8     -21.2675      2.00000
      9     -21.2513      2.00000
     10     -21.2375      2.00000
     11     -21.2263      2.00000
     12     -21.2179      2.00000
     13     -21.2118      2.00000
     14     -21.2080      2.00000
     15     -21.2050      2.00000
     16     -21.2016      2.00000
     17     -12.6915      2.00000
     18     -12.6891      2.00000
     19     -12.6826      2.00000
     20     -12.6772      2.00000
     21     -12.6726      2.00000
     22     -12.6721      2.00000
     23     -12.6647      2.00000
     24     -12.6629      2.00000
     25     -12.6546      2.00000
     26     -12.6528      2.00000
     27     -12.6451      2.00000
     28     -12.6436      2.00000
     29     -12.6367      2.00000
     30     -12.6359      2.00000
     31     -12.6294      2.00000
     32     -12.6292      2.00000
     33      -8.1130      2.00000
     34      -8.0950      2.00000
     35      -8.0648      2.00000
     36      -8.0400      2.00000
     37      -8.0395      2.00000
     38      -8.0316      2.00000
     39      -8.0235      2.00000
     40      -8.0223      2.00000
     41      -8.0102      2.00000
     42      -7.9951      2.00000
     43      -7.9753      2.00000
     44      -7.9551      2.00000
     45      -7.9379      2.00000
     46      -7.9228      2.00000
     47      -7.9115      2.00000
     48      -7.9021      2.00000
     49      -7.7922      2.00000
     50      -7.7893      2.00000
     51      -7.7399      2.00000
     52      -7.7305      2.00000
     53      -7.6722      2.00000
     54      -7.6578      2.00000
     55      -7.5989      2.00000
     56      -7.5938      2.00000
     57      -7.5230      2.00000
     58      -7.4386      2.00000
     59      -7.3596      2.00000
     60      -7.3291      2.00000
     61      -7.2802      2.00000
     62      -7.2770      2.00000
     63      -7.2098      2.00000
     64      -7.2049      2.00000
     65      -7.1375      2.00000
     66      -7.1330      2.00000
     67      -7.0657      2.00000
     68      -7.0619      2.00000
     69      -6.9997      2.00000
     70      -6.9896      2.00000
     71      -6.9334      2.00000
     72      -6.9254      2.00000
     73      -6.8699      2.00000
     74      -6.8691      2.00000
     75      -6.8227      2.00000
     76      -6.8134      2.00000
     77      -6.7796      2.00000
     78      -6.7777      2.00000
     79      -6.7525      2.00000
     80      -6.7524      2.00000
     81       0.3909      0.00000
     82       0.3934      0.00000
     83       0.4307      0.00000
     84       0.4430      0.00000
     85       0.4858      0.00000
     86       0.5213      0.00000
     87       0.5311      0.00000
     88       0.5470      0.00000
     89       0.5475      0.00000
     90       0.6269      0.00000
     91       0.7269      0.00000
     92       0.8140      0.00000
     93       0.8969      0.00000
     94       0.9487      0.00000
     95       0.9823      0.00000
     96       0.9932      0.00000
     97       1.0000      0.00000
     98       1.0464      0.00000
     99       1.0979      0.00000
    100       1.1185      0.00000
    101       1.2426      0.00000
    102       1.2433      0.00000
    103       1.3695      0.00000
    104       1.3853      0.00000
    105       1.4904      0.00000
    106       1.5048      0.00000
    107       1.5822      0.00000
    108       1.6328      0.00000

 k-point     6 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -21.3166      2.00000
      2     -21.3138      2.00000
      3     -21.3067      2.00000
      4     -21.2980      2.00000
      5     -21.2884      2.00000
      6     -21.2782      2.00000
      7     -21.2689      2.00000
      8     -21.2611      2.00000
      9     -21.2555      2.00000
     10     -21.2533      2.00000
     11     -21.2521      2.00000
     12     -21.2506      2.00000
     13     -21.2483      2.00000
     14     -21.2481      2.00000
     15     -21.2447      2.00000
     16     -21.2447      2.00000
     17     -12.6977      2.00000
     18     -12.6937      2.00000
     19     -12.6901      2.00000
     20     -12.6873      2.00000
     21     -12.6796      2.00000
     22     -12.6761      2.00000
     23     -12.6650      2.00000
     24     -12.6626      2.00000
     25     -12.6492      2.00000
     26     -12.6477      2.00000
     27     -12.6343      2.00000
     28     -12.6337      2.00000
     29     -12.6220      2.00000
     30     -12.6218      2.00000
     31     -12.6122      2.00000
     32     -12.6121      2.00000
     33      -8.1425      2.00000
     34      -8.1299      2.00000
     35      -8.1069      2.00000
     36      -8.0769      2.00000
     37      -8.0485      2.00000
     38      -8.0484      2.00000
     39      -8.0464      2.00000
     40      -8.0447      2.00000
     41      -8.0437      2.00000
     42      -8.0423      2.00000
     43      -8.0419      2.00000
     44      -8.0412      2.00000
     45      -8.0248      2.00000
     46      -8.0163      2.00000
     47      -7.9492      2.00000
     48      -7.9334      2.00000
     49      -7.9018      2.00000
     50      -7.8745      2.00000
     51      -7.8402      2.00000
     52      -7.8154      2.00000
     53      -7.7514      2.00000
     54      -7.7357      2.00000
     55      -7.6469      2.00000
     56      -7.6358      2.00000
     57      -7.5312      2.00000
     58      -7.5202      2.00000
     59      -7.4106      2.00000
     60      -7.3961      2.00000
     61      -7.2960      2.00000
     62      -7.2691      2.00000
     63      -7.1705      2.00000
     64      -7.1531      2.00000
     65      -7.0641      2.00000
     66      -7.0630      2.00000
     67      -6.9824      2.00000
     68      -6.9787      2.00000
     69      -6.9151      2.00000
     70      -6.9143      2.00000
     71      -6.8657      2.00000
     72      -6.8643      2.00000
     73      -6.8287      2.00000
     74      -6.8279      2.00000
     75      -6.8015      2.00000
     76      -6.8015      2.00000
     77      -6.7817      2.00000
     78      -6.7816      2.00000
     79      -6.7673      2.00000
     80      -6.7672      2.00000
     81       0.2578      0.00000
     82       0.2599      0.00000
     83       0.3019      0.00000
     84       0.3096      0.00000
     85       0.3733      0.00000
     86       0.3895      0.00000
     87       0.4607      0.00000
     88       0.4872      0.00000
     89       0.5485      0.00000
     90       0.5818      0.00000
     91       0.6217      0.00000
     92       0.6311      0.00000
     93       0.7032      0.00000
     94       0.7962      0.00000
     95       0.8932      0.00000
     96       0.9775      0.00000
     97       1.1927      0.00000
     98       1.1939      0.00000
     99       1.2373      0.00000
    100       1.2604      0.00000
    101       1.3143      0.00000
    102       1.3789      0.00000
    103       1.4434      0.00000
    104       1.4923      0.00000
    105       1.5260      0.00000
    106       1.5378      0.00000
    107       1.5887      0.00000
    108       1.5950      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.2993      2.00000
      2     -21.2961      2.00000
      3     -21.2882      2.00000
      4     -21.2784      2.00000
      5     -21.2675      2.00000
      6     -21.2558      2.00000
      7     -21.2449      2.00000
      8     -21.2353      2.00000
      9     -21.2277      2.00000
     10     -21.2226      2.00000
     11     -21.2201      2.00000
     12     -21.2188      2.00000
     13     -21.2167      2.00000
     14     -21.2163      2.00000
     15     -21.2146      2.00000
     16     -21.2146      2.00000
     17     -13.0311      2.00000
     18     -13.0308      2.00000
     19     -13.0269      2.00000
     20     -13.0260      2.00000
     21     -13.0224      2.00000
     22     -13.0224      2.00000
     23     -13.0168      2.00000
     24     -13.0167      2.00000
     25     -13.0105      2.00000
     26     -13.0104      2.00000
     27     -13.0050      2.00000
     28     -13.0048      2.00000
     29     -13.0001      2.00000
     30     -13.0000      2.00000
     31     -12.9953      2.00000
     32     -12.9953      2.00000
     33      -7.5126      2.00000
     34      -7.5119      2.00000
     35      -7.4895      2.00000
     36      -7.4873      2.00000
     37      -7.4512      2.00000
     38      -7.4471      2.00000
     39      -7.4342      2.00000
     40      -7.4177      2.00000
     41      -7.4041      2.00000
     42      -7.3986      2.00000
     43      -7.3886      2.00000
     44      -7.3545      2.00000
     45      -7.3507      2.00000
     46      -7.3486      2.00000
     47      -7.3096      2.00000
     48      -7.3067      2.00000
     49      -7.3038      2.00000
     50      -7.2792      2.00000
     51      -7.2658      2.00000
     52      -7.2592      2.00000
     53      -7.2494      2.00000
     54      -7.2334      2.00000
     55      -7.2116      2.00000
     56      -7.1668      2.00000
     57      -7.1519      2.00000
     58      -7.1463      2.00000
     59      -7.1370      2.00000
     60      -7.1272      2.00000
     61      -7.1265      2.00000
     62      -7.1143      2.00000
     63      -7.1002      2.00000
     64      -7.0944      2.00000
     65      -7.0841      2.00000
     66      -7.0692      2.00000
     67      -7.0666      2.00000
     68      -7.0514      2.00000
     69      -7.0483      2.00000
     70      -7.0399      2.00000
     71      -7.0339      2.00000
     72      -7.0309      2.00000
     73      -7.0294      2.00000
     74      -7.0279      2.00000
     75      -7.0100      2.00000
     76      -6.9895      2.00000
     77      -6.9676      2.00000
     78      -6.9446      2.00000
     79      -6.9230      2.00000
     80      -6.9056      2.00000
     81      -0.0866      0.00000
     82      -0.0785      0.00000
     83      -0.0239      0.00000
     84       0.0062      0.00000
     85       0.0820      0.00000
     86       0.1441      0.00000
     87       0.2245      0.00000
     88       0.3228      0.00000
     89       0.3970      0.00000
     90       0.5197      0.00000
     91       0.5210      0.00000
     92       0.5224      0.00000
     93       0.5293      0.00000
     94       0.5348      0.00000
     95       0.5448      0.00000
     96       0.5525      0.00000
     97       0.5640      0.00000
     98       0.5709      0.00000
     99       0.5922      0.00000
    100       0.6158      0.00000
    101       0.6753      0.00000
    102       0.7095      0.00000
    103       0.7450      0.00000
    104       0.8017      0.00000
    105       0.8198      0.00000
    106       0.8475      0.00000
    107       0.8931      0.00000
    108       1.0008      0.00000

 k-point     8 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -21.2894      2.00000
      2     -21.2867      2.00000
      3     -21.2795      2.00000
      4     -21.2708      2.00000
      5     -21.2611      2.00000
      6     -21.2509      2.00000
      7     -21.2415      2.00000
      8     -21.2335      2.00000
      9     -21.2279      2.00000
     10     -21.2254      2.00000
     11     -21.2242      2.00000
     12     -21.2228      2.00000
     13     -21.2205      2.00000
     14     -21.2203      2.00000
     15     -21.2166      2.00000
     16     -21.2166      2.00000
     17     -13.0387      2.00000
     18     -13.0375      2.00000
     19     -13.0344      2.00000
     20     -13.0339      2.00000
     21     -13.0269      2.00000
     22     -13.0264      2.00000
     23     -13.0176      2.00000
     24     -13.0174      2.00000
     25     -13.0075      2.00000
     26     -13.0074      2.00000
     27     -12.9983      2.00000
     28     -12.9982      2.00000
     29     -12.9905      2.00000
     30     -12.9905      2.00000
     31     -12.9837      2.00000
     32     -12.9837      2.00000
     33      -7.5430      2.00000
     34      -7.5420      2.00000
     35      -7.5184      2.00000
     36      -7.5155      2.00000
     37      -7.5048      2.00000
     38      -7.4940      2.00000
     39      -7.4803      2.00000
     40      -7.4753      2.00000
     41      -7.4737      2.00000
     42      -7.4479      2.00000
     43      -7.4172      2.00000
     44      -7.4011      2.00000
     45      -7.3781      2.00000
     46      -7.3644      2.00000
     47      -7.3583      2.00000
     48      -7.3402      2.00000
     49      -7.3325      2.00000
     50      -7.3306      2.00000
     51      -7.3141      2.00000
     52      -7.2845      2.00000
     53      -7.2683      2.00000
     54      -7.2350      2.00000
     55      -7.2221      2.00000
     56      -7.1885      2.00000
     57      -7.1761      2.00000
     58      -7.1332      2.00000
     59      -7.1213      2.00000
     60      -7.1061      2.00000
     61      -7.0850      2.00000
     62      -7.0792      2.00000
     63      -7.0634      2.00000
     64      -7.0600      2.00000
     65      -7.0547      2.00000
     66      -7.0547      2.00000
     67      -7.0513      2.00000
     68      -7.0442      2.00000
     69      -7.0421      2.00000
     70      -7.0402      2.00000
     71      -7.0349      2.00000
     72      -7.0338      2.00000
     73      -7.0242      2.00000
     74      -7.0144      2.00000
     75      -6.9929      2.00000
     76      -6.9874      2.00000
     77      -6.9700      2.00000
     78      -6.9639      2.00000
     79      -6.9431      2.00000
     80      -6.9243      2.00000
     81       0.0232      0.00000
     82       0.0252      0.00000
     83       0.0786      0.00000
     84       0.0858      0.00000
     85       0.1714      0.00000
     86       0.1843      0.00000
     87       0.2925      0.00000
     88       0.3060      0.00000
     89       0.3639      0.00000
     90       0.3701      0.00000
     91       0.3930      0.00000
     92       0.4124      0.00000
     93       0.4190      0.00000
     94       0.4499      0.00000
     95       0.4861      0.00000
     96       0.5182      0.00000
     97       0.5385      0.00000
     98       0.5994      0.00000
     99       0.5996      0.00000
    100       0.6059      0.00000
    101       0.6623      0.00000
    102       0.6807      0.00000
    103       0.7166      0.00000
    104       0.7319      0.00000
    105       0.7520      0.00000
    106       0.7879      0.00000
    107       0.8437      0.00000
    108       0.8476      0.00000

 k-point     9 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -21.2658      2.00000
      2     -21.2641      2.00000
      3     -21.2588      2.00000
      4     -21.2528      2.00000
      5     -21.2466      2.00000
      6     -21.2418      2.00000
      7     -21.2404      2.00000
      8     -21.2395      2.00000
      9     -21.2364      2.00000
     10     -21.2355      2.00000
     11     -21.2321      2.00000
     12     -21.2315      2.00000
     13     -21.2276      2.00000
     14     -21.2273      2.00000
     15     -21.2201      2.00000
     16     -21.2201      2.00000
     17     -13.0527      2.00000
     18     -13.0519      2.00000
     19     -13.0462      2.00000
     20     -13.0457      2.00000
     21     -13.0336      2.00000
     22     -13.0334      2.00000
     23     -13.0184      2.00000
     24     -13.0184      2.00000
     25     -13.0023      2.00000
     26     -13.0021      2.00000
     27     -12.9872      2.00000
     28     -12.9870      2.00000
     29     -12.9746      2.00000
     30     -12.9746      2.00000
     31     -12.9645      2.00000
     32     -12.9645      2.00000
     33      -7.6167      2.00000
     34      -7.6156      2.00000
     35      -7.5920      2.00000
     36      -7.5883      2.00000
     37      -7.5575      2.00000
     38      -7.5510      2.00000
     39      -7.5331      2.00000
     40      -7.5291      2.00000
     41      -7.5284      2.00000
     42      -7.5278      2.00000
     43      -7.5031      2.00000
     44      -7.4800      2.00000
     45      -7.4675      2.00000
     46      -7.4620      2.00000
     47      -7.4197      2.00000
     48      -7.4195      2.00000
     49      -7.2976      2.00000
     50      -7.2935      2.00000
     51      -7.2738      2.00000
     52      -7.2598      2.00000
     53      -7.2404      2.00000
     54      -7.2181      2.00000
     55      -7.2055      2.00000
     56      -7.1888      2.00000
     57      -7.1780      2.00000
     58      -7.1779      2.00000
     59      -7.1406      2.00000
     60      -7.1344      2.00000
     61      -7.1121      2.00000
     62      -7.1071      2.00000
     63      -7.0942      2.00000
     64      -7.0865      2.00000
     65      -7.0733      2.00000
     66      -7.0702      2.00000
     67      -7.0554      2.00000
     68      -7.0409      2.00000
     69      -7.0327      2.00000
     70      -7.0154      2.00000
     71      -7.0125      2.00000
     72      -6.9970      2.00000
     73      -6.9915      2.00000
     74      -6.9892      2.00000
     75      -6.9807      2.00000
     76      -6.9723      2.00000
     77      -6.9709      2.00000
     78      -6.9609      2.00000
     79      -6.9410      2.00000
     80      -6.9324      2.00000
     81       0.1464      0.00000
     82       0.1635      0.00000
     83       0.1717      0.00000
     84       0.1755      0.00000
     85       0.1946      0.00000
     86       0.2108      0.00000
     87       0.2157      0.00000
     88       0.2392      0.00000
     89       0.2654      0.00000
     90       0.2729      0.00000
     91       0.2842      0.00000
     92       0.2878      0.00000
     93       0.3056      0.00000
     94       0.3075      0.00000
     95       0.3328      0.00000
     96       0.3423      0.00000
     97       0.5572      0.00000
     98       0.5837      0.00000
     99       0.6112      0.00000
    100       0.6525      0.00000
    101       0.7004      0.00000
    102       0.7116      0.00000
    103       0.7623      0.00000
    104       0.7961      0.00000
    105       0.8002      0.00000
    106       0.8216      0.00000
    107       0.8276      0.00000
    108       0.8278      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
 10.244  13.624   0.000  -0.005  -0.000  -0.000   0.019   0.000
 13.624  18.118   0.000  -0.006  -0.000  -0.000   0.025   0.000
  0.000   0.000  -4.353   0.000   0.000   8.515  -0.000  -0.000
 -0.005  -0.006   0.000  -4.383   0.000  -0.000   8.561  -0.000
 -0.000  -0.000   0.000   0.000  -4.353  -0.000  -0.000   8.515
 -0.000  -0.000   8.515  -0.000  -0.000 -18.792   0.000   0.000
  0.019   0.025  -0.000   8.561  -0.000   0.000 -18.858   0.000
  0.000   0.000  -0.000  -0.000   8.515   0.000   0.000 -18.792
 total augmentation occupancy for first ion, spin component:           1
  8.585  -3.839   0.000  -1.186  -0.002   0.000  -0.224  -0.000
 -3.839   1.840   0.000   0.762   0.002   0.000   0.136  -0.000
  0.000   0.000   1.180   0.000   0.000   0.073   0.000   0.000
 -1.186   0.762   0.000   2.362  -0.000   0.000   0.247  -0.000
 -0.002   0.002   0.000  -0.000   1.181   0.000  -0.000   0.073
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.224   0.136   0.000   0.247  -0.000   0.000   0.030  -0.000
 -0.000  -0.000   0.000  -0.000   0.073   0.000  -0.000   0.005


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


    CHARGE:  cpu time      1.1957: real time      1.2055
    FORLOC:  cpu time      0.1265: real time      0.1273
    FORNL :  cpu time      4.6458: real time      4.6845
    STRESS:  cpu time     19.0321: real time     19.1820
    FORCOR:  cpu time      0.5502: real time      0.5530
    FORHAR:  cpu time      0.2406: real time      0.2424
    MIXING:  cpu time      0.0227: real time      0.0228
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -3.12303

 E6    (eV) :    -2.3340
 E8    (eV) :    -0.7890
 % E8        : 25.26
    FORVDW:  cpu time      0.1989: real time      0.1998

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    80.45465    80.45465    80.45465
  Ewald  ************194457.18937199300.89874    -0.00000    -0.00000    -0.00000
  Hartree************197270.48819198664.82909    -0.00000    -0.00000    -0.00000
  E(xc)    -626.94675  -626.58966  -603.06960    -0.00000    -0.00000    -0.00000
  Local  394470.88299************************     0.00000     0.00000    -0.00000
  n-local  -222.98001  -223.05211  -308.71310    -0.00000     0.01072     0.00000
  augment     9.55148     9.58560     8.53988    -0.00000    -0.00000     0.00000
  Kinetic  2800.95451  2800.53616  2311.88370     0.00000     0.21021     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.75078    -3.89035    -3.48234     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.10076     0.01583     0.02180     0.00000     0.00000     0.00000
  in kB       0.11395     0.01791     0.02465     0.00000     0.00000     0.00000
  external pressure =        0.05 kB  Pullay stress =        0.00 kB


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

  length of vectors
    70.139725466  4.756604528  4.246223031     0.014257256  0.210234001  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.143E+04 0.539E-13 -.137E+03   -.143E+04 0.110E-14 0.143E+03   -.447E-01 0.982E-19 -.672E+01   -.387E-03 -.763E-14 -.246E-03
   -.873E+03 -.260E-12 -.133E+03   0.873E+03 0.652E-14 0.140E+03   0.849E-03 -.695E-19 -.686E+01   -.679E-02 -.875E-13 -.241E-03
   -.107E+04 0.137E-10 -.133E+03   0.107E+04 0.108E-13 0.140E+03   0.471E-03 -.187E-18 -.686E+01   -.525E-02 0.316E-11 -.110E-03
   -.291E+03 -.295E-11 -.133E+03   0.291E+03 0.386E-14 0.140E+03   0.648E-03 -.560E-19 -.686E+01   -.330E-02 0.334E-11 0.446E-04
   -.971E+02 0.948E-13 -.133E+03   0.971E+02 0.350E-14 0.140E+03   0.318E-03 0.793E-19 -.686E+01   -.866E-03 -.141E-11 0.353E-03
   0.971E+02 -.534E-11 -.133E+03   -.971E+02 -.107E-14 0.140E+03   -.318E-03 -.137E-18 -.686E+01   0.866E-03 0.490E-12 0.353E-03
   0.291E+03 -.120E-13 -.133E+03   -.291E+03 0.330E-14 0.140E+03   -.648E-03 -.204E-18 -.686E+01   0.330E-02 0.545E-13 0.446E-04
   -.485E+03 -.106E-12 -.133E+03   0.485E+03 -.323E-14 0.140E+03   0.790E-03 -.128E-18 -.686E+01   -.550E-02 -.157E-13 0.253E-03
   0.485E+03 0.430E-11 -.133E+03   -.485E+03 0.791E-14 0.140E+03   -.790E-03 -.118E-19 -.686E+01   0.550E-02 0.681E-13 0.253E-03
   0.679E+03 -.655E-13 -.133E+03   -.679E+03 0.527E-14 0.140E+03   -.754E-03 0.189E-18 -.686E+01   0.699E-02 -.270E-13 0.462E-03
   -.126E+04 0.222E-12 -.133E+03   0.126E+04 0.431E-14 0.140E+03   0.301E-02 -.112E-18 -.687E+01   -.310E-02 -.149E-11 -.239E-03
   -.679E+03 -.549E-11 -.133E+03   0.679E+03 -.199E-14 0.140E+03   0.754E-03 0.121E-18 -.686E+01   -.699E-02 -.318E-11 0.462E-03
   0.126E+04 0.563E-11 -.133E+03   -.126E+04 0.727E-15 0.140E+03   -.301E-02 -.441E-19 -.687E+01   0.310E-02 -.373E-13 -.239E-03
   0.873E+03 0.423E-11 -.133E+03   -.873E+03 -.122E-14 0.140E+03   -.849E-03 0.879E-20 -.686E+01   0.679E-02 -.444E-13 -.241E-03
   0.107E+04 0.540E-13 -.133E+03   -.107E+04 -.416E-14 0.140E+03   -.471E-03 -.415E-19 -.686E+01   0.525E-02 -.388E-13 -.110E-03
   -.143E+04 -.773E-11 -.137E+03   0.143E+04 -.246E-14 0.143E+03   0.447E-01 -.551E-19 -.672E+01   0.387E-03 0.519E-12 -.246E-03
   0.218E+03 0.173E-11 -.325E+02   -.218E+03 -.388E-14 0.385E+02   -.161E-03 -.301E-20 -.603E+01   0.167E-02 -.926E-14 -.982E-04
   0.359E+03 -.478E-13 -.331E+02   -.359E+03 -.393E-14 0.391E+02   -.152E-01 0.737E-20 -.602E+01   -.141E-03 -.865E-15 -.122E-03
   -.728E+02 -.663E-12 -.325E+02   0.728E+02 -.325E-14 0.385E+02   0.811E-04 0.418E-20 -.603E+01   -.817E-03 0.765E-12 0.284E-04
   -.243E+02 0.642E-13 -.325E+02   0.243E+02 -.751E-14 0.385E+02   0.200E-04 -.159E-20 -.603E+01   -.209E-03 -.315E-12 0.907E-04
   0.316E+03 0.780E-12 -.324E+02   -.316E+03 -.374E-14 0.384E+02   0.274E-02 0.955E-20 -.603E+01   0.717E-03 -.128E-13 -.699E-04
   -.359E+03 -.183E-11 -.331E+02   0.359E+03 -.248E-14 0.391E+02   0.152E-01 -.118E-19 -.602E+01   0.141E-03 0.132E-12 -.122E-03
   -.218E+03 0.134E-13 -.325E+02   0.218E+03 -.474E-14 0.385E+02   0.161E-03 -.315E-20 -.603E+01   -.167E-02 -.362E-13 -.982E-04
   0.243E+02 -.735E-12 -.325E+02   -.243E+02 -.338E-14 0.385E+02   -.200E-04 -.151E-20 -.603E+01   0.209E-03 0.749E-13 0.907E-04
   0.728E+02 0.896E-14 -.325E+02   -.728E+02 -.833E-14 0.385E+02   -.811E-04 -.379E-20 -.603E+01   0.817E-03 -.112E-13 0.284E-04
   -.316E+03 -.448E-14 -.324E+02   0.316E+03 -.841E-14 0.384E+02   -.274E-02 -.861E-20 -.603E+01   -.717E-03 -.331E-12 -.699E-04
   -.170E+03 -.756E-12 -.325E+02   0.170E+03 -.393E-14 0.385E+02   0.113E-03 0.598E-20 -.603E+01   -.169E-02 -.729E-12 0.801E-04
   -.121E+03 -.373E-13 -.325E+02   0.121E+03 -.794E-14 0.385E+02   0.106E-03 -.100E-20 -.603E+01   -.139E-02 -.148E-14 0.493E-04
   0.170E+03 0.239E-13 -.325E+02   -.170E+03 -.469E-14 0.385E+02   -.113E-03 -.361E-20 -.603E+01   0.169E-02 -.113E-13 0.801E-04
   0.267E+03 -.344E-13 -.325E+02   -.267E+03 -.769E-14 0.385E+02   -.107E-03 -.190E-20 -.603E+01   0.133E-02 -.748E-14 -.218E-04
   -.267E+03 0.213E-11 -.325E+02   0.267E+03 -.542E-14 0.385E+02   0.107E-03 0.195E-21 -.603E+01   -.133E-02 0.669E-12 -.218E-04
   0.121E+03 0.496E-12 -.325E+02   -.121E+03 -.512E-14 0.385E+02   -.106E-03 -.304E-20 -.603E+01   0.139E-02 -.154E-13 0.493E-04
   -.109E+04 0.960E-13 0.141E+03   0.109E+04 -.127E-13 -.179E+03   0.245E-02 -.575E-19 0.372E+02   -.860E-02 0.300E-12 0.494E-03
   -.133E+04 0.303E-10 0.141E+03   0.133E+04 0.237E-14 -.179E+03   0.137E-02 -.173E-18 0.372E+02   -.654E-02 0.582E-11 0.122E-03
   -.849E+03 -.642E-12 0.141E+03   0.849E+03 0.790E-14 -.179E+03   0.228E-02 -.872E-19 0.372E+02   -.897E-02 -.388E-11 -.628E-03
   0.121E+03 -.197E-10 0.141E+03   -.121E+03 -.192E-14 -.179E+03   -.549E-03 -.203E-18 0.372E+02   0.111E-02 0.176E-12 -.481E-03
   -.364E+03 -.832E-11 0.141E+03   0.364E+03 -.674E-14 -.179E+03   0.151E-02 0.218E-18 0.372E+02   -.418E-02 0.422E-11 -.173E-03
   -.121E+03 -.597E-13 0.141E+03   0.121E+03 0.112E-13 -.179E+03   0.549E-03 -.102E-18 0.372E+02   -.111E-02 -.237E-11 -.481E-03
   -.158E+04 0.107E-12 0.141E+03   0.158E+04 0.320E-14 -.178E+03   0.350E-01 -.320E-18 0.372E+02   -.423E-02 -.215E-11 0.463E-03
   0.364E+03 0.535E-13 0.141E+03   -.364E+03 0.351E-14 -.179E+03   -.151E-02 -.315E-18 0.372E+02   0.418E-02 0.203E-13 -.173E-03
   0.607E+03 0.659E-11 0.141E+03   -.607E+03 0.205E-14 -.179E+03   -.219E-02 -.283E-18 0.372E+02   0.683E-02 0.496E-12 -.404E-03
   0.849E+03 -.723E-13 0.141E+03   -.849E+03 -.785E-14 -.179E+03   -.228E-02 -.104E-18 0.372E+02   0.897E-02 0.251E-13 -.628E-03
   0.109E+04 0.728E-11 0.141E+03   -.109E+04 0.944E-14 -.179E+03   -.245E-02 0.148E-18 0.372E+02   0.860E-02 -.526E-13 0.494E-03
   0.133E+04 0.363E-13 0.141E+03   -.133E+04 0.491E-14 -.179E+03   -.137E-02 -.171E-18 0.372E+02   0.654E-02 -.890E-13 0.122E-03
   0.158E+04 0.780E-11 0.141E+03   -.158E+04 0.373E-16 -.178E+03   -.350E-01 0.326E-18 0.372E+02   0.423E-02 -.394E-14 0.463E-03
   0.179E+04 0.301E-13 0.145E+03   -.179E+04 0.610E-14 -.182E+03   0.604E-01 -.658E-19 0.373E+02   -.276E-03 -.616E-13 0.702E-03
   -.607E+03 -.263E-12 0.141E+03   0.607E+03 0.105E-13 -.179E+03   0.219E-02 0.282E-18 0.372E+02   -.683E-02 -.892E-13 -.404E-03
   -.179E+04 -.181E-10 0.145E+03   0.179E+04 0.562E-14 -.182E+03   -.604E-01 0.762E-19 0.373E+02   0.276E-03 -.513E-12 0.702E-03
 -----------------------------------------------------------------------------------------------
   -.174E-10 0.127E-10 -.390E+03   -.455E-12 -.137E-13 0.995E-12   0.000E+00 -.140E-17 0.390E+03   -.227E-09 0.330E-11 0.615E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     20.00000      0.00000      0.06171        -0.005988      0.000000     -0.053416
     44.11178      0.00000      0.06171         0.000431     -0.000000     -0.000562
     46.12110      2.37830      2.18482        -0.001078     -0.000000     -0.000836
     38.08384      2.37830      2.18482         0.001142     -0.000000     -0.000084
     36.07452      0.00000      0.06171         0.000812      0.000000     -0.000128
     34.06521      2.37830      2.18482        -0.000812      0.000000     -0.000128
     32.05589      0.00000      0.06171        -0.001142     -0.000000     -0.000084
     40.09315      0.00000      0.06171         0.001014      0.000000     -0.000198
     30.04658      2.37830      2.18482        -0.001014      0.000000     -0.000198
     28.03726      0.00000      0.06171        -0.000795     -0.000000     -0.000231
     48.13041      0.00000      0.06171        -0.002518      0.000000      0.009218
     42.10247      2.37830      2.18482         0.000795     -0.000000     -0.000231
     22.00932      2.37830      2.18482         0.002518      0.000000      0.009218
     26.02795      2.37830      2.18482        -0.000431     -0.000000     -0.000562
     24.01863      0.00000      0.06171         0.001078     -0.000000     -0.000836
     50.13973      2.37830      2.18482         0.005988      0.000000     -0.053416
     26.02795      2.37830      3.27724         0.000156      0.000000      0.000287
     20.00000      0.00000      1.15413         0.000555     -0.000000      0.038609
     38.08384      2.37830      3.27724         0.000118     -0.000000      0.000611
     36.07452      0.00000      1.15413         0.000139     -0.000000      0.000657
     22.00932      2.37830      3.27724         0.001535      0.000000     -0.000984
     50.13973      2.37830      3.27724        -0.000555     -0.000000      0.038609
     44.11178      0.00000      1.15413        -0.000156      0.000000      0.000287
     34.06521      2.37830      3.27724        -0.000139     -0.000000      0.000657
     32.05589      0.00000      1.15413        -0.000118     -0.000000      0.000611
     48.13041      0.00000      1.15413        -0.001535     -0.000000     -0.000984
     42.10247      2.37830      3.27724        -0.000073      0.000000      0.000566
     40.09315      0.00000      1.15413        -0.000023     -0.000000      0.000576
     28.03726      0.00000      1.15413         0.000073      0.000000      0.000566
     24.01863      0.00000      1.15413         0.000692      0.000000      0.000212
     46.12110      2.37830      3.27724        -0.000692      0.000000      0.000212
     30.04658      2.37830      3.27724         0.000023     -0.000000      0.000576
     44.11178      0.00000      3.14801         0.001108      0.000000      0.000427
     46.12110      2.37830      1.02490        -0.000308     -0.000000      0.000603
     42.10247      2.37830      1.02490         0.001324      0.000000     -0.000569
     34.06521      2.37830      1.02490        -0.000899      0.000000     -0.000975
     38.08384      2.37830      1.02490         0.001519      0.000000     -0.000755
     36.07452      0.00000      3.14801         0.000899     -0.000000     -0.000975
     48.13041      0.00000      3.14801        -0.002737      0.000000     -0.006473
     32.05589      0.00000      3.14801        -0.001519      0.000000     -0.000755
     30.04658      2.37830      1.02490        -0.001680      0.000000     -0.000693
     28.03726      0.00000      3.14801        -0.001324      0.000000     -0.000569
     26.02795      2.37830      1.02490        -0.001108      0.000000      0.000427
     24.01863      0.00000      3.14801         0.000308     -0.000000      0.000603
     22.00932      2.37830      1.02490         0.002737      0.000000     -0.006473
     20.00000      0.00000      3.14801        -0.015470      0.000000      0.014138
     40.09315      0.00000      3.14801         0.001680      0.000000     -0.000693
     50.13973      2.37830      1.02490         0.015470      0.000000      0.014138
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.003135


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -323.02857809 eV

  energy  without entropy=     -323.02857809  energy(sigma->0) =     -323.02857809
 


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


    POTLOK:  cpu time      0.4762: real time      0.4788


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


 writing wavefunctions
     LOOP+:  cpu time    225.6831: real time    227.4133
    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -6.596172;  160.000000 electrons
         Band energy:-0.179991E+04;  BLOECHL correction:    0.000000

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

   base      :      30000. kBytes
   nonl-proj :      54183. kBytes
   fftplans  :      34110. kBytes
   grid      :      59179. kBytes
   one-center:         36. kBytes
   wavefun   :      84727. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      262.674
                            User time (sec):      237.315
                          System time (sec):       25.359
                         Elapsed time (sec):      266.564
  
                   Maximum memory used (kb):      645176.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       163540
                          Major page faults:           95
                 Voluntary context switches:         2396
