 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.21  19:38:18
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.03
   PREC = Accurate
   ISMEAR = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.629-  18 1.09  39 1.16
   2  0.000  0.000  0.558-  23 1.09  47 1.16
   3  0.500  0.500  0.611-  31 1.09  34 1.16
   4  0.500  0.500  0.540-  19 1.09  37 1.16
   5  0.000  0.000  0.486-  20 1.09  40 1.16
   6  0.500  0.500  0.504-  24 1.09  36 1.16
   7  0.000  0.000  0.451-  25 1.09  42 1.16
   8  0.000  0.000  0.522-  28 1.09  38 1.16
   9  0.500  0.500  0.469-  32 1.09  41 1.16
  10  0.000  0.000  0.415-  29 1.09  44 1.16
  11  0.000  0.000  0.594-  26 1.09  33 1.16
  12  0.500  0.500  0.576-  27 1.09  35 1.16
  13  0.500  0.500  0.397-  21 1.09  45 1.16
  14  0.500  0.500  0.433-  17 1.09  43 1.16
  15  0.000  0.000  0.379-  30 1.09  46 1.16
  16  0.500  0.500  0.647-  22 1.09  48 1.16
  17  0.500  0.500  0.442-  14 1.09
  18  0.000  0.000  0.638-   1 1.09
  19  0.500  0.500  0.549-   4 1.09
  20  0.000  0.000  0.496-   5 1.09
  21  0.500  0.500  0.406-  13 1.09
  22  0.500  0.500  0.656-  16 1.09
  23  0.000  0.000  0.567-   2 1.09
  24  0.500  0.500  0.514-   6 1.09
  25  0.000  0.000  0.460-   7 1.09
  26  0.000  0.000  0.603-  11 1.09
  27  0.500  0.500  0.585-  12 1.09
  28  0.000  0.000  0.531-   8 1.09
  29  0.000  0.000  0.424-  10 1.09
  30  0.000  0.000  0.389-  15 1.09
  31  0.500  0.500  0.621-   3 1.09
  32  0.500  0.500  0.478-   9 1.09
  33  0.000  0.000  0.584-  11 1.16
  34  0.500  0.500  0.602-   3 1.16
  35  0.500  0.500  0.566-  12 1.16
  36  0.500  0.500  0.495-   6 1.16
  37  0.500  0.500  0.530-   4 1.16
  38  0.000  0.000  0.512-   8 1.16
  39  0.000  0.000  0.619-   1 1.16
  40  0.000  0.000  0.477-   5 1.16
  41  0.500  0.500  0.459-   9 1.16
  42  0.000  0.000  0.441-   7 1.16
  43  0.500  0.500  0.423-  14 1.16
  44  0.000  0.000  0.405-  10 1.16
  45  0.500  0.500  0.388-  13 1.16
  46  0.000  0.000  0.370-  15 1.16
  47  0.000  0.000  0.548-   2 1.16
  48  0.500  0.500  0.637-  16 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.7338033029
 B/A-ratio  =     0.4128530172
 C/A-ratio  =     5.9853222502
 COS(beta)  =    -0.0551450341
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   9.7338033029,   0.0000000000)
 A2 = (   4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -3.2127469023, -58.1712985212)


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 monoclinic supercell.


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


The static configuration has the point symmetry C_1h.


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

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


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


The dynamic configuration has the point symmetry C_1h.


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


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

                                     Primitive cell                                     

  volume of cell :    2275.4608

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000************* 58.171298521     0.000000000  0.000000000  0.017190608

  length of vectors
     4.018630062  9.733803303119.040373104     0.248841019  0.210234001  0.017190608

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.629175720
     0.000000000  0.000000000  0.557834831
     0.500000000  0.500000000  0.611340498
     0.500000000  0.500000000  0.539999609
     0.000000000  0.000000000  0.486493942
     0.500000000  0.500000000  0.504329164
     0.000000000  0.000000000  0.450823497
     0.000000000  0.000000000  0.522164386
     0.500000000  0.500000000  0.468658720
     0.000000000  0.000000000  0.415153053
     0.000000000  0.000000000  0.593505276
     0.500000000  0.500000000  0.575670053
     0.500000000  0.500000000  0.397317830
     0.500000000  0.500000000  0.432988275
     0.000000000  0.000000000  0.379482608
     0.500000000  0.500000000  0.647010942
     0.500000000  0.500000000  0.442165169
     0.000000000  0.000000000  0.638352614
     0.500000000  0.500000000  0.549176503
     0.000000000  0.000000000  0.495670836
     0.500000000  0.500000000  0.406494724
     0.500000000  0.500000000  0.656187836
     0.000000000  0.000000000  0.567011725
     0.500000000  0.500000000  0.513506058
     0.000000000  0.000000000  0.460000391
     0.000000000  0.000000000  0.602682170
     0.500000000  0.500000000  0.584846947
     0.000000000  0.000000000  0.531341280
     0.000000000  0.000000000  0.424329947
     0.000000000  0.000000000  0.388659502
     0.500000000  0.500000000  0.620517392
     0.500000000  0.500000000  0.477835614
     0.000000000  0.000000000  0.583761331
     0.500000000  0.500000000  0.601596554
     0.500000000  0.500000000  0.565926109
     0.500000000  0.500000000  0.494585220
     0.500000000  0.500000000  0.530255665
     0.000000000  0.000000000  0.512420442
     0.000000000  0.000000000  0.619431776
     0.000000000  0.000000000  0.476749998
     0.500000000  0.500000000  0.458914775
     0.000000000  0.000000000  0.441079553
     0.500000000  0.500000000  0.423244331
     0.000000000  0.000000000  0.405409109
     0.500000000  0.500000000  0.387573886
     0.000000000  0.000000000  0.369738664
     0.000000000  0.000000000  0.548090887
     0.500000000  0.500000000  0.637266998

  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:    5    5    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.020546953  0.036684549     0.000000000  0.200000000 -0.000000000
     0.000000000  0.000000000  0.017190608     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.017190608

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000 -0.000000      2.000000
  0.200000  0.200000 -0.000000      4.000000
  0.400000  0.200000 -0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.020547  0.036685      2.000000
  0.049768  0.020547  0.036685      4.000000
  0.099536  0.020547  0.036685      4.000000
  0.000000  0.041094  0.073369      2.000000
  0.049768  0.041094  0.073369      4.000000
  0.099536  0.041094  0.073369      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=  24618
   dimension x,y,z NGX =    40 NGY =   96 NGZ = 1176
   dimension x,y,z NGXF=    80 NGYF=  192 NGZF= 2352
   support grid    NGXF=    80 NGYF=  192 NGZF= 2352
   ions per type =              16  16  16
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.40, 16.42 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 32.79, 32.85 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83 23.81291.19*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.369E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.03  broadening in eV -4-tet -1-fermi 0-gaus

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      47.41       319.91
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.675707  1.276901  6.212146  0.456580
  Thomas-Fermi vector in A             =   1.752803
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           28
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.03


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


  energy-cutoff  :      900.00
  volume of cell :     2275.46
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000************* 58.171298521     0.000000000  0.000000000  0.017190608

  length of vectors
     4.018630062  9.733803303119.040373104     0.248841019  0.210234001  0.017190608


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2275.46
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000************* 58.171298521     0.000000000  0.000000000  0.017190608

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.02054695  0.03668455       0.080
   0.04976820  0.02054695  0.03668455       0.160
   0.09953641  0.02054695  0.03668455       0.160
   0.00000000  0.04109391  0.07336910       0.080
   0.04976820  0.04109391  0.07336910       0.160
   0.09953641  0.04109391  0.07336910       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000 -0.00000000       0.080
   0.20000000  0.20000000 -0.00000000       0.160
   0.40000000  0.20000000 -0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.62917572
   0.00000000  0.00000000  0.55783483
   0.50000000  0.50000000  0.61134050
   0.50000000  0.50000000  0.53999961
   0.00000000  0.00000000  0.48649394
   0.50000000  0.50000000  0.50432916
   0.00000000  0.00000000  0.45082350
   0.00000000  0.00000000  0.52216439
   0.50000000  0.50000000  0.46865872
   0.00000000  0.00000000  0.41515305
   0.00000000  0.00000000  0.59350528
   0.50000000  0.50000000  0.57567005
   0.50000000  0.50000000  0.39731783
   0.50000000  0.50000000  0.43298827
   0.00000000  0.00000000  0.37948261
   0.50000000  0.50000000  0.64701094
   0.50000000  0.50000000  0.44216517
   0.00000000  0.00000000  0.63835261
   0.50000000  0.50000000  0.54917650
   0.00000000  0.00000000  0.49567084
   0.50000000  0.50000000  0.40649472
   0.50000000  0.50000000  0.65618784
   0.00000000  0.00000000  0.56701173
   0.50000000  0.50000000  0.51350606
   0.00000000  0.00000000  0.46000039
   0.00000000  0.00000000  0.60268217
   0.50000000  0.50000000  0.58484695
   0.00000000  0.00000000  0.53134128
   0.00000000  0.00000000  0.42432995
   0.00000000  0.00000000  0.38865950
   0.50000000  0.50000000  0.62051739
   0.50000000  0.50000000  0.47783561
   0.00000000  0.00000000  0.58376133
   0.50000000  0.50000000  0.60159655
   0.50000000  0.50000000  0.56592611
   0.50000000  0.50000000  0.49458522
   0.50000000  0.50000000  0.53025566
   0.00000000  0.00000000  0.51242044
   0.00000000  0.00000000  0.61943178
   0.00000000  0.00000000  0.47675000
   0.50000000  0.50000000  0.45891478
   0.00000000  0.00000000  0.44107955
   0.50000000  0.50000000  0.42324433
   0.00000000  0.00000000  0.40540911
   0.50000000  0.50000000  0.38757389
   0.00000000  0.00000000  0.36973866
   0.00000000  0.00000000  0.54809089
   0.50000000  0.50000000  0.63726700
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-65.34561738 36.59996864
   0.00000000-57.93621760 32.44997648
   2.00931503-58.62636578 35.56247060
   2.00931503-51.21696600 31.41247844
   0.00000000-50.52681781 28.29998432
   2.00931503-47.51226611 29.33748236
   0.00000000-46.82211792 26.22498824
   0.00000000-54.23151770 30.37498040
   2.00931503-43.80756621 27.26248628
   0.00000000-43.11741802 24.14999216
   0.00000000-61.64091749 34.52497256
   2.00931503-54.92166589 33.48747452
   2.00931503-36.39816643 23.11249412
   2.00931503-40.10286632 25.18749020
   0.00000000-39.41271813 22.07499608
   2.00931503-62.33106568 37.63746668
   2.00931503-41.05597018 25.72132204
   0.00000000-66.29872124 37.13380048
   2.00931503-52.17006986 31.94631028
   0.00000000-51.47992167 28.83381616
   2.00931503-37.35127029 23.64632596
   2.00931503-63.28416954 38.17129852
   0.00000000-58.88932146 32.98380832
   2.00931503-48.46536997 29.87131420
   0.00000000-47.77522178 26.75882008
   0.00000000-62.59402135 35.05880440
   2.00931503-55.87476975 34.02130636
   0.00000000-55.18462157 30.90881224
   0.00000000-44.07052189 24.68382400
   0.00000000-40.36582199 22.60882792
   2.00931503-59.57946965 36.09630244
   2.00931503-44.76067007 27.79631812
   0.00000000-60.62892033 33.95815468
   2.00931503-57.61436862 34.99565272
   2.00931503-53.90966873 32.92065664
   2.00931503-46.50026894 28.77066448
   2.00931503-50.20496884 30.84566056
   0.00000000-53.21952054 29.80816252
   0.00000000-64.33362022 36.03315076
   0.00000000-49.51482065 27.73316644
   2.00931503-42.79556905 26.69566840
   0.00000000-45.81012076 25.65817036
   2.00931503-39.09086916 24.62067232
   0.00000000-42.10542086 23.58317428
   2.00931503-35.38616927 22.54567624
   0.00000000-38.40072097 21.50817820
   0.00000000-56.92422044 31.88315860
   2.00931503-61.31906852 37.07064880
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  139423
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  139456
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  139632
 k-point   4 :   0.0000 0.2000-0.0000  plane waves:  139404
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:  139420
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  139591
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  139580
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  139422
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  139618

 maximum and minimum number of plane-waves per node :     34945    34807

 maximum number of plane-waves:    139632
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   23   IZMAX=  291
   IXMIN=  -10   IYMIN=  -24   IZMIN= -291


 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   551885. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      87230. kBytes
   fftplans  :     108643. kBytes
   grid      :     189772. kBytes
   one-center:         36. kBytes
   wavefun   :     136204. kBytes
 
     INWAV:  cpu time      6.6129: real time      6.6525
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 47   NGZ =583
  (NGX  = 80   NGY  =192   NGZ  =***)
  gives a total of 520619 points

 initial charge density was supplied:
 number of electron     160.0000004 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1720 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.135
 Maximum number of real-space cells 8x 7x 1
 Maximum number of reciprocal cells 1x 2x21

    FEWALD:  cpu time      0.0043: real time      0.0044


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




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


    POTLOK:  cpu time      1.6861: real time      1.6955
    SETDIJ:  cpu time      0.0094: real time      0.0095
     EDDAV:  cpu time     62.7993: real time     63.2906
       DOS:  cpu time      0.0020: real time      0.0022
    CHARGE:  cpu time      4.0101: real time      4.0359
    MIXING:  cpu time      0.0551: real time      0.0554
    --------------------------------------------
      LOOP:  cpu time     68.5621: real time     69.0893

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.3167711E+03  (-0.5456133E-05)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6856437 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290133     -0.722601 electrons x Angstroem
 Tr[quadrupol]     -2014.518062

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153128 eV
 added-field ion interaction         20.812910 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52230E-01    rms(broyden)= 0.52230E-01
  rms(prec ) = 0.57943E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.74916612
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.00400235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.72778372
  PAW double counting   =     14410.52480746   -14443.74016207
  entropy T*S    EENTRO =        -0.01270039
  eigenvalues    EBANDS =     -2054.21888560
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.77112122 eV

  energy without entropy =     -316.75842084  energy(sigma->0) =     -316.76477103


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




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


    POTLOK:  cpu time      1.6416: real time      1.6519
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     61.1392: real time     61.6533
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      3.9102: real time      3.9386
    MIXING:  cpu time      0.0535: real time      0.0537
    --------------------------------------------
      LOOP:  cpu time     66.7509: real time     67.3040

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) :-0.9168321E-01  (-0.2354898E-01)
 number of electron     160.0000004 magnetization 
 augmentation part        4.7172556 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.215179     -0.680620 electrons x Angstroem
 Tr[quadrupol]     -2013.587864

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135852 eV
 added-field ion interaction         19.603724 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11257E+00    rms(broyden)= 0.11257E+00
  rms(prec ) = 0.13317E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2960
  0.2960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.55725634
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148639.29115069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.64032511
  PAW double counting   =     14405.36398967   -14438.57276358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2055.76333316
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.86280443 eV

  energy without entropy =     -316.86280443  energy(sigma->0) =     -316.86280443


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




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


    POTLOK:  cpu time      1.6638: real time      1.6728
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     57.6162: real time     58.0981
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.9295: real time      3.9543
    MIXING:  cpu time      0.0539: real time      0.0542
    --------------------------------------------
      LOOP:  cpu time     63.2697: real time     63.7856

 eigenvalue-minimisations  :  2336
 total energy-change (2. order) : 0.7043488E-01  (-0.2145738E-02)
 number of electron     160.0000004 magnetization 
 augmentation part        4.7101137 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.245299     -0.697490 electrons x Angstroem
 Tr[quadrupol]     -2013.842824

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.142670 eV
 added-field ion interaction         20.089625 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88473E-01    rms(broyden)= 0.88473E-01
  rms(prec ) = 0.11139E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5128
  0.5128  0.5128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.03633938
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148641.07426580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.71694622
  PAW double counting   =     14409.50889775   -14442.72607598
  entropy T*S    EENTRO =        -0.00052765
  eigenvalues    EBANDS =     -2054.45655535
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.79236955 eV

  energy without entropy =     -316.79184190  energy(sigma->0) =     -316.79210573


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




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


    POTLOK:  cpu time      1.6499: real time      1.6595
    SETDIJ:  cpu time      0.0060: real time      0.0061
     EDDAV:  cpu time     61.4248: real time     61.9160
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.9661: real time      3.9921
    MIXING:  cpu time      0.0551: real time      0.0554
    --------------------------------------------
      LOOP:  cpu time     67.1026: real time     67.6296

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.2223511E-01  (-0.5118064E-03)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6894564 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.268161     -0.710295 electrons x Angstroem
 Tr[quadrupol]     -2014.049485

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147956 eV
 added-field ion interaction         20.458455 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44810E-01    rms(broyden)= 0.44808E-01
  rms(prec ) = 0.47682E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3813
  0.4130  0.3655  0.3655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.39988252
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148641.96026153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.74345229
  PAW double counting   =     14411.67374446   -14444.89130567
  entropy T*S    EENTRO =        -0.00855409
  eigenvalues    EBANDS =     -2053.92996431
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.77013444 eV

  energy without entropy =     -316.76158035  energy(sigma->0) =     -316.76585740


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




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


    POTLOK:  cpu time      1.6520: real time      1.6603
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     56.4927: real time     56.9565
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.9461: real time      3.9698
    MIXING:  cpu time      0.0557: real time      0.0564
    --------------------------------------------
      LOOP:  cpu time     62.1530: real time     62.6494

 eigenvalue-minimisations  :  2256
 total energy-change (2. order) : 0.1475727E-02  (-0.5359507E-03)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6949069 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.272863     -0.712929 electrons x Angstroem
 Tr[quadrupol]     -2014.183332

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149056 eV
 added-field ion interaction         20.534306 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14357E-01    rms(broyden)= 0.14356E-01
  rms(prec ) = 0.17830E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3957
  0.3614  0.3614  0.4300  0.4300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.47463424
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148641.86639289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73481685
  PAW double counting   =     14410.87101339   -14444.08805449
  entropy T*S    EENTRO =        -0.00925278
  eigenvalues    EBANDS =     -2054.08829491
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76865872 eV

  energy without entropy =     -316.75940593  energy(sigma->0) =     -316.76403232


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




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


    POTLOK:  cpu time      1.6497: real time      1.6576
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time     61.1609: real time     61.6391
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.9733: real time      3.9976
    MIXING:  cpu time      0.0580: real time      0.0583
    --------------------------------------------
      LOOP:  cpu time     66.8498: real time     67.3606

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) :-0.2175437E-02  (-0.1086391E-03)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6834815 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.286399     -0.720510 electrons x Angstroem
 Tr[quadrupol]     -2014.381367

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152243 eV
 added-field ion interaction         20.752670 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39792E-01    rms(broyden)= 0.39791E-01
  rms(prec ) = 0.49677E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4481
  0.8417  0.3782  0.3782  0.3212  0.3212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.68981145
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.15048296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73858003
  PAW double counting   =     14411.16149036   -14444.37871770
  entropy T*S    EENTRO =        -0.01193701
  eigenvalues    EBANDS =     -2054.02245019
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.77083415 eV

  energy without entropy =     -316.75889714  energy(sigma->0) =     -316.76486565


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




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


    POTLOK:  cpu time      1.6482: real time      1.6564
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time     58.4257: real time     58.8966
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      3.9245: real time      3.9575
    MIXING:  cpu time      0.0568: real time      0.0580
    --------------------------------------------
      LOOP:  cpu time     64.0680: real time     64.5812

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) : 0.1686500E-02  (-0.9803120E-03)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6970682 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.271621     -0.712233 electrons x Angstroem
 Tr[quadrupol]     -2014.155690

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148765 eV
 added-field ion interaction         20.514269 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24318E-01    rms(broyden)= 0.24317E-01
  rms(prec ) = 0.30762E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4674
  0.7596  0.7596  0.3704  0.3704  0.3245  0.2196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.45488795
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148641.76013905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73176492
  PAW double counting   =     14410.66123499   -14443.87799544
  entropy T*S    EENTRO =        -0.00819910
  eigenvalues    EBANDS =     -2054.17357380
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76914765 eV

  energy without entropy =     -316.76094856  energy(sigma->0) =     -316.76504810


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




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


    POTLOK:  cpu time      1.6413: real time      1.6528
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     57.1552: real time     57.6379
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      3.9433: real time      3.9790
    MIXING:  cpu time      0.0592: real time      0.0595
    --------------------------------------------
      LOOP:  cpu time     62.8061: real time     63.3364

 eigenvalue-minimisations  :  2268
 total energy-change (2. order) : 0.3077799E-03  (-0.1132448E-04)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6962596 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.276313     -0.714861 electrons x Angstroem
 Tr[quadrupol]     -2014.234560

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149865 eV
 added-field ion interaction         20.589954 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19425E-01    rms(broyden)= 0.19425E-01
  rms(prec ) = 0.24539E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5622
  1.1265  0.7754  0.7754  0.3526  0.3526  0.2763  0.2763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.52947321
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148641.79344636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.72897359
  PAW double counting   =     14410.53076075   -14443.74745282
  entropy T*S    EENTRO =        -0.00871576
  eigenvalues    EBANDS =     -2054.21130437
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76883987 eV

  energy without entropy =     -316.76012412  energy(sigma->0) =     -316.76448199


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




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


    POTLOK:  cpu time      1.6421: real time      1.6497
    SETDIJ:  cpu time      0.0097: real time      0.0098
     EDDAV:  cpu time     58.1777: real time     58.6358
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.9443: real time      3.9726
    MIXING:  cpu time      0.0616: real time      0.0620
    --------------------------------------------
      LOOP:  cpu time     63.8361: real time     64.3306

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) : 0.3394038E-03  (-0.1291628E-04)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6937696 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.281143     -0.717566 electrons x Angstroem
 Tr[quadrupol]     -2014.309124

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151001 eV
 added-field ion interaction         20.667874 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85663E-02    rms(broyden)= 0.85662E-02
  rms(prec ) = 0.10526E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6371
  1.1617  0.9520  0.9520  0.7813  0.3500  0.3500  0.2750  0.2750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.60625685
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148641.86574754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.72893616
  PAW double counting   =     14410.45688024   -14443.67359050
  entropy T*S    EENTRO =        -0.00964613
  eigenvalues    EBANDS =     -2054.21446142
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76850047 eV

  energy without entropy =     -316.75885434  energy(sigma->0) =     -316.76367741


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




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


    POTLOK:  cpu time      1.6336: real time      1.6535
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     54.9363: real time     55.3613
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      3.9441: real time      3.9730
    MIXING:  cpu time      0.0629: real time      0.0634
    --------------------------------------------
      LOOP:  cpu time     60.5833: real time     61.0576

 eigenvalue-minimisations  :  2192
 total energy-change (2. order) :-0.2764053E-04  (-0.8402257E-06)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6937601 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.281672     -0.717862 electrons x Angstroem
 Tr[quadrupol]     -2014.320680

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151126 eV
 added-field ion interaction         20.676407 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93112E-02    rms(broyden)= 0.93112E-02
  rms(prec ) = 0.11129E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6499
  1.1796  1.1796  0.8164  0.8164  0.6025  0.3503  0.3503  0.2773  0.2773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.61466543
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148641.86105616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.72861172
  PAW double counting   =     14410.41667647   -14443.63340513
  entropy T*S    EENTRO =        -0.00963348
  eigenvalues    EBANDS =     -2054.22725884
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76852811 eV

  energy without entropy =     -316.75889463  energy(sigma->0) =     -316.76371137


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




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


    POTLOK:  cpu time      1.6422: real time      1.6513
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     48.6599: real time     49.0455
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.9409: real time      3.9647
    MIXING:  cpu time      0.0659: real time      0.0663
    --------------------------------------------
      LOOP:  cpu time     54.3153: real time     54.7342

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.3430274E-04  (-0.1537981E-05)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6934913 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.283211     -0.718724 electrons x Angstroem
 Tr[quadrupol]     -2014.356129

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151489 eV
 added-field ion interaction         20.701239 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77387E-02    rms(broyden)= 0.77387E-02
  rms(prec ) = 0.92922E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8289
  1.8798  1.8798  0.8363  0.8363  0.8018  0.8018  0.3505  0.3505  0.2763  0.2763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.63913427
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148641.86723591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.72782378
  PAW double counting   =     14410.39811140   -14443.61487263
  entropy T*S    EENTRO =        -0.00984734
  eigenvalues    EBANDS =     -2054.24454786
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76856241 eV

  energy without entropy =     -316.75871507  energy(sigma->0) =     -316.76363874


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




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


    POTLOK:  cpu time      1.6521: real time      1.6606
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     51.6347: real time     52.0477
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      3.9545: real time      3.9870
    MIXING:  cpu time      0.0674: real time      0.0678
    --------------------------------------------
      LOOP:  cpu time     57.3159: real time     57.7703

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.2194979E-03  (-0.4063833E-04)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6927356 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.286820     -0.720746 electrons x Angstroem
 Tr[quadrupol]     -2014.451455

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152342 eV
 added-field ion interaction         20.759464 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48367E-02    rms(broyden)= 0.48367E-02
  rms(prec ) = 0.56696E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8166
  1.6459  1.6459  1.0900  1.0900  0.8310  0.8310  0.3506  0.3506  0.5943  0.2764
  0.2764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.69650544
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148641.89228605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.72639592
  PAW double counting   =     14410.33462113   -14443.55141500
  entropy T*S    EENTRO =        -0.01035077
  eigenvalues    EBANDS =     -2054.27512445
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76878191 eV

  energy without entropy =     -316.75843114  energy(sigma->0) =     -316.76360652


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




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


    POTLOK:  cpu time      1.6583: real time      1.6664
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     52.0162: real time     52.4267
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.9420: real time      3.9729
    MIXING:  cpu time      0.0712: real time      0.0717
    --------------------------------------------
      LOOP:  cpu time     57.6943: real time     58.1443

 eigenvalue-minimisations  :  2004
 total energy-change (2. order) : 0.7201451E-04  (-0.1334894E-05)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6922345 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.286266     -0.720435 electrons x Angstroem
 Tr[quadrupol]     -2014.441929

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152211 eV
 added-field ion interaction         20.750524 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13893E-02    rms(broyden)= 0.13893E-02
  rms(prec ) = 0.16955E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8736
  1.6753  1.6753  1.6158  0.8759  0.8759  0.9302  0.9302  0.3505  0.3505  0.6508
  0.2764  0.2764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.68769671
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148641.95205035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.72830315
  PAW double counting   =     14410.36047485   -14443.57706239
  entropy T*S    EENTRO =        -0.01054694
  eigenvalues    EBANDS =     -2054.20839680
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76870990 eV

  energy without entropy =     -316.75816295  energy(sigma->0) =     -316.76343642


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




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


    POTLOK:  cpu time      1.6588: real time      1.6690
    SETDIJ:  cpu time      0.0062: real time      0.0063
     EDDAV:  cpu time     55.1933: real time     55.6133
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.9586: real time      3.9857
    MIXING:  cpu time      0.0715: real time      0.0719
    --------------------------------------------
      LOOP:  cpu time     60.8890: real time     61.3468

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) :-0.8879268E-05  (-0.3591838E-06)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6917479 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.286355     -0.720485 electrons x Angstroem
 Tr[quadrupol]     -2014.448817

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152232 eV
 added-field ion interaction         20.751961 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13929E-02    rms(broyden)= 0.13929E-02
  rms(prec ) = 0.18342E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9060
  1.7979  1.7979  1.7782  0.9956  0.9956  0.8437  0.8437  0.3505  0.3505  0.8192
  0.6525  0.2764  0.2764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.68911315
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148641.98892450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.72903676
  PAW double counting   =     14410.42147678   -14443.63802211
  entropy T*S    EENTRO =        -0.01071852
  eigenvalues    EBANDS =     -2054.17355221
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76871878 eV

  energy without entropy =     -316.75800025  energy(sigma->0) =     -316.76335951


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




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


    POTLOK:  cpu time      1.6602: real time      1.6690
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     45.1294: real time     45.4791
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      3.9388: real time      3.9638
    MIXING:  cpu time      0.0748: real time      0.0754
    --------------------------------------------
      LOOP:  cpu time     50.8097: real time     51.1938

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.4229573E-04  (-0.2455030E-06)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6923141 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.285911     -0.720237 electrons x Angstroem
 Tr[quadrupol]     -2014.446466

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152127 eV
 added-field ion interaction         20.744796 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14557E-02    rms(broyden)= 0.14557E-02
  rms(prec ) = 0.18734E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9142
  1.7342  1.7342  1.7882  1.1219  1.1219  0.8992  0.8992  0.3505  0.3505  0.7959
  0.7959  0.6548  0.2764  0.2764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.68205343
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148641.98896638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.72887826
  PAW double counting   =     14410.44774072   -14443.66435131
  entropy T*S    EENTRO =        -0.01051052
  eigenvalues    EBANDS =     -2054.16639254
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76867648 eV

  energy without entropy =     -316.75816596  energy(sigma->0) =     -316.76342122


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




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


    POTLOK:  cpu time      1.6582: real time      1.6687
    SETDIJ:  cpu time      0.0079: real time      0.0080
     EDDAV:  cpu time     43.4527: real time     43.8086
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.9527: real time      3.9762
    MIXING:  cpu time      0.0792: real time      0.0796
    --------------------------------------------
      LOOP:  cpu time     49.1512: real time     49.5416

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2352792E-04  (-0.1681108E-06)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6923222 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.286180     -0.720387 electrons x Angstroem
 Tr[quadrupol]     -2014.459665

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152191 eV
 added-field ion interaction         20.749140 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15948E-02    rms(broyden)= 0.15948E-02
  rms(prec ) = 0.19924E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9414
  1.7780  1.7780  1.8656  1.2100  1.2100  1.0331  1.0331  0.8369  0.8369  0.3505
  0.3505  0.2764  0.2764  0.7091  0.5762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.68633357
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.00369545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.72880395
  PAW double counting   =     14410.46138805   -14443.67802844
  entropy T*S    EENTRO =        -0.01052364
  eigenvalues    EBANDS =     -2054.15584993
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76870001 eV

  energy without entropy =     -316.75817637  energy(sigma->0) =     -316.76343819


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




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


    POTLOK:  cpu time      1.6602: real time      1.6697
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     41.8627: real time     42.1760
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.9435: real time      3.9688
    MIXING:  cpu time      0.0867: real time      0.0872
    --------------------------------------------
      LOOP:  cpu time     47.5594: real time     47.9080

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.2171119E-04  (-0.1218630E-06)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6922974 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.286418     -0.720521 electrons x Angstroem
 Tr[quadrupol]     -2014.478290

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152247 eV
 added-field ion interaction         20.752976 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15886E-02    rms(broyden)= 0.15886E-02
  rms(prec ) = 0.19782E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0181
  2.2695  2.2695  1.7746  1.7746  1.1267  1.1267  0.3505  0.3505  0.8364  0.8364
  0.2764  0.2764  0.8054  0.8054  0.6510  0.7603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.69011335
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.03936434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.72894113
  PAW double counting   =     14410.48292353   -14443.69956017
  entropy T*S    EENTRO =        -0.01054998
  eigenvalues    EBANDS =     -2054.12409712
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76872172 eV

  energy without entropy =     -316.75817174  energy(sigma->0) =     -316.76344673


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




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


    POTLOK:  cpu time      1.6659: real time      1.6740
    SETDIJ:  cpu time      0.0056: real time      0.0058
     EDDAV:  cpu time     42.2354: real time     42.5750
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      3.9573: real time      3.9825
    MIXING:  cpu time      0.0846: real time      0.0850
    --------------------------------------------
      LOOP:  cpu time     47.9494: real time     48.3230

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.2207329E-04  (-0.9032234E-07)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6921398 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.286654     -0.720653 electrons x Angstroem
 Tr[quadrupol]     -2014.497428

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152303 eV
 added-field ion interaction         20.756785 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10260E-02    rms(broyden)= 0.10260E-02
  rms(prec ) = 0.12938E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0552
  2.7318  1.7711  1.7711  2.1365  1.2988  1.2988  0.3505  0.3505  0.8937  0.8937
  0.8856  0.8856  0.2764  0.2764  0.7572  0.7572  0.6042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.69386605
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.08232429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.72914099
  PAW double counting   =     14410.48657957   -14443.70321581
  entropy T*S    EENTRO =        -0.01061394
  eigenvalues    EBANDS =     -2054.08504825
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76874379 eV

  energy without entropy =     -316.75812985  energy(sigma->0) =     -316.76343682


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




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


    POTLOK:  cpu time      1.6672: real time      1.6755
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     41.3096: real time     41.6197
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      3.9414: real time      3.9657
    MIXING:  cpu time      0.0880: real time      0.0885
    --------------------------------------------
      LOOP:  cpu time     47.0127: real time     47.3560

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.7443574E-05  (-0.2430228E-07)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6921240 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.286578     -0.720610 electrons x Angstroem
 Tr[quadrupol]     -2014.506301

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152285 eV
 added-field ion interaction         20.755564 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88224E-03    rms(broyden)= 0.88224E-03
  rms(prec ) = 0.11215E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1030
  3.1782  2.3183  1.6540  1.6540  1.5465  1.5465  0.3505  0.3505  0.9710  0.9710
  0.8819  0.8819  0.2764  0.2764  0.8418  0.8418  0.6342  0.6794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.69266317
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.11458703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.72920025
  PAW double counting   =     14410.47949635   -14443.69611984
  entropy T*S    EENTRO =        -0.01062226
  eigenvalues    EBANDS =     -2054.05163886
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76873635 eV

  energy without entropy =     -316.75811409  energy(sigma->0) =     -316.76342522


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




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


    POTLOK:  cpu time      1.6695: real time      1.6805
    SETDIJ:  cpu time      0.0092: real time      0.0092
     EDDAV:  cpu time     42.8177: real time     43.1585
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.9539: real time      3.9826
    MIXING:  cpu time      0.0909: real time      0.0915
    --------------------------------------------
      LOOP:  cpu time     48.5418: real time     48.9230

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1063111E-04  (-0.1740930E-07)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6921523 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.286468     -0.720549 electrons x Angstroem
 Tr[quadrupol]     -2014.513614

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152259 eV
 added-field ion interaction         20.753787 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96651E-03    rms(broyden)= 0.96651E-03
  rms(prec ) = 0.12244E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1870
  4.4902  2.4993  1.6587  1.6587  1.4170  1.4170  1.1359  1.1359  0.3505  0.3505
  0.8738  0.8738  0.2764  0.2764  1.0136  1.0136  0.7451  0.7451  0.6217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.69091244
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.14266619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.72920743
  PAW double counting   =     14410.46560947   -14443.68223731
  entropy T*S    EENTRO =        -0.01061224
  eigenvalues    EBANDS =     -2054.02181120
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76872572 eV

  energy without entropy =     -316.75811348  energy(sigma->0) =     -316.76341960


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




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


    POTLOK:  cpu time      1.6805: real time      1.6913
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     41.5919: real time     41.9232
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time     43.2795: real time     43.6216

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) : 0.4756566E-06  (-0.1200604E-07)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6921523 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.286466     -0.720547 electrons x Angstroem
 Tr[quadrupol]     -2014.523688

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152258 eV
 added-field ion interaction         20.753752 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.69087796
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.17495936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.72925723
  PAW double counting   =     14410.45876238   -14443.67538606
  entropy T*S    EENTRO =        -0.01064132
  eigenvalues    EBANDS =     -2053.98950795
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76872524 eV

  energy without entropy =     -316.75808392  energy(sigma->0) =     -316.76340458


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -63.6265       2 -61.4084       3 -62.9922       4 -60.8813       5 -59.3584
       6 -59.8654       7 -58.3306       8 -60.3727       9 -58.8224      10 -57.1979
      11 -62.3717      12 -61.9144      13 -56.8350      14 -57.8813      15 -56.7461
      16 -63.7667      17 -41.7638      18 -47.8005      19 -44.7981      20 -43.2733
      21 -40.7471      22 -47.9116      23 -45.3243      24 -43.7859      25 -42.2584
      26 -46.2798      27 -45.8518      28 -44.2958      29 -41.1260      30 -40.5732
      31 -46.8352      32 -42.7485      33 -75.9497      34 -76.6126      35 -75.4980
      36 -73.4504      37 -74.4649      38 -73.9574      39 -77.1074      40 -72.9421
      41 -72.4087      42 -71.9156      43 -71.4599      44 -70.7752      45 -70.4134
      46 -70.4024      47 -74.9954      48 -77.2551
 
 
 
 E-fermi :  -5.1011     XC(G=0):  -2.5227     alpha+bet : -1.3811

 Fermi energy:        -5.1010991332

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.3831      2.00000
      2     -26.2640      2.00000
      3     -25.7625      2.00000
      4     -25.1019      2.00000
      5     -24.6468      2.00000
      6     -24.1457      2.00000
      7     -23.6159      2.00000
      8     -23.1075      2.00000
      9     -22.6011      2.00000
     10     -22.0930      2.00000
     11     -21.5571      2.00000
     12     -21.0674      2.00000
     13     -20.6164      2.00000
     14     -19.8931      2.00000
     15     -19.5686      2.00000
     16     -19.4850      2.00000
     17     -18.1711      2.00000
     18     -18.0322      2.00000
     19     -17.3576      2.00000
     20     -16.8109      2.00000
     21     -16.3713      2.00000
     22     -15.8509      2.00000
     23     -15.3261      2.00000
     24     -14.8219      2.00000
     25     -14.3121      2.00000
     26     -13.8009      2.00000
     27     -13.2755      2.00000
     28     -12.9006      2.00000
     29     -12.7813      2.00000
     30     -12.7170      2.00000
     31     -12.4575      2.00000
     32     -12.2956      2.00000
     33     -12.2305      2.00000
     34     -12.2169      2.00000
     35     -12.0071      2.00000
     36     -11.9288      2.00000
     37     -11.8210      2.00000
     38     -11.6654      2.00000
     39     -11.5404      2.00000
     40     -11.3871      2.00000
     41     -11.2357      2.00000
     42     -11.1953      2.00000
     43     -11.0352      2.00000
     44     -10.8880      2.00000
     45     -10.8616      2.00000
     46     -10.7066      2.00000
     47     -10.4253      2.00000
     48     -10.3625      2.00000
     49     -10.2031      2.00000
     50      -9.9248      2.00000
     51      -9.8498      2.00000
     52      -9.6813      2.00000
     53      -9.3964      2.00000
     54      -9.3346      2.00000
     55      -9.1703      2.00000
     56      -8.8875      2.00000
     57      -8.8238      2.00000
     58      -8.6643      2.00000
     59      -8.3810      2.00000
     60      -8.3189      2.00000
     61      -8.1513      2.00000
     62      -7.8725      2.00000
     63      -7.7962      2.00000
     64      -7.6201      2.00000
     65      -7.3381      2.00000
     66      -7.2766      2.00000
     67      -7.1380      2.00000
     68      -6.8481      2.00000
     69      -6.8186      2.00000
     70      -6.6417      2.00000
     71      -6.3902      2.00000
     72      -6.2454      2.00000
     73      -5.9592      2.00000
     74      -5.6654      2.00000
     75      -5.6605      2.00000
     76      -5.3277      2.00000
     77      -5.2973      2.00000
     78      -5.2917      2.00000
     79      -5.1237      1.71259
     80      -5.1147      1.47849
     81      -5.0886      0.55676
     82      -5.0783      0.28342
     83      -4.6100      0.00000
     84      -4.3765      0.00000
     85      -4.1492      0.00000
     86      -4.0121      0.00000
     87      -3.9851      0.00000
     88      -3.8017      0.00000
     89      -3.5818      0.00000
     90      -3.5008      0.00000
     91      -3.5007      0.00000
     92      -3.2336      0.00000
     93      -3.2184      0.00000
     94      -3.1809      0.00000
     95      -3.0463      0.00000
     96      -2.8181      0.00000
     97      -2.6143      0.00000
     98      -2.5908      0.00000
     99      -2.5564      0.00000
    100      -2.5353      0.00000
    101      -2.3038      0.00000
    102      -2.2197      0.00000
    103      -2.1259      0.00000
    104      -2.0887      0.00000
    105      -1.9946      0.00000
    106      -1.7082      0.00000
    107      -1.6226      0.00000
    108      -1.6150      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.3708      2.00000
      2     -26.2576      2.00000
      3     -25.7534      2.00000
      4     -25.0927      2.00000
      5     -24.6379      2.00000
      6     -24.1367      2.00000
      7     -23.6068      2.00000
      8     -23.0984      2.00000
      9     -22.5920      2.00000
     10     -22.0840      2.00000
     11     -21.5481      2.00000
     12     -21.0583      2.00000
     13     -20.6076      2.00000
     14     -19.8842      2.00000
     15     -19.5579      2.00000
     16     -19.4805      2.00000
     17     -18.1502      2.00000
     18     -18.0109      2.00000
     19     -17.3353      2.00000
     20     -16.7879      2.00000
     21     -16.3485      2.00000
     22     -15.8281      2.00000
     23     -15.3033      2.00000
     24     -14.7991      2.00000
     25     -14.2893      2.00000
     26     -13.7782      2.00000
     27     -13.2527      2.00000
     28     -12.8738      2.00000
     29     -12.7586      2.00000
     30     -12.7152      2.00000
     31     -12.4610      2.00000
     32     -12.4337      2.00000
     33     -12.2729      2.00000
     34     -12.1846      2.00000
     35     -12.1469      2.00000
     36     -11.9380      2.00000
     37     -11.7923      2.00000
     38     -11.6789      2.00000
     39     -11.6423      2.00000
     40     -11.3850      2.00000
     41     -11.2126      2.00000
     42     -11.1893      2.00000
     43     -11.0251      2.00000
     44     -11.0143      2.00000
     45     -10.8686      2.00000
     46     -10.6970      2.00000
     47     -10.5548      2.00000
     48     -10.3689      2.00000
     49     -10.1942      2.00000
     50     -10.0538      2.00000
     51      -9.8543      2.00000
     52      -9.6740      2.00000
     53      -9.5265      2.00000
     54      -9.3402      2.00000
     55      -9.1624      2.00000
     56      -9.0174      2.00000
     57      -8.8294      2.00000
     58      -8.6560      2.00000
     59      -8.5108      2.00000
     60      -8.3245      2.00000
     61      -8.1435      2.00000
     62      -8.0004      2.00000
     63      -7.8010      2.00000
     64      -7.6139      2.00000
     65      -7.4702      2.00000
     66      -7.2823      2.00000
     67      -7.1281      2.00000
     68      -6.9816      2.00000
     69      -6.8242      2.00000
     70      -6.6344      2.00000
     71      -6.5092      2.00000
     72      -6.2417      2.00000
     73      -5.9565      2.00000
     74      -5.8136      2.00000
     75      -5.6327      2.00000
     76      -5.4436      2.00000
     77      -5.3212      2.00000
     78      -5.2689      2.00000
     79      -5.1943      1.99999
     80      -5.1253      1.74663
     81      -4.9018      0.00000
     82      -4.7157      0.00000
     83      -4.5812      0.00000
     84      -4.3671      0.00000
     85      -4.1986      0.00000
     86      -4.1741      0.00000
     87      -3.8168      0.00000
     88      -3.6983      0.00000
     89      -3.5827      0.00000
     90      -3.2223      0.00000
     91      -3.1283      0.00000
     92      -3.1282      0.00000
     93      -3.0456      0.00000
     94      -2.9683      0.00000
     95      -2.9360      0.00000
     96      -2.7261      0.00000
     97      -2.5605      0.00000
     98      -2.4702      0.00000
     99      -2.4008      0.00000
    100      -2.1893      0.00000
    101      -2.1652      0.00000
    102      -2.0362      0.00000
    103      -1.9559      0.00000
    104      -1.9378      0.00000
    105      -1.8660      0.00000
    106      -1.6146      0.00000
    107      -1.5084      0.00000
    108      -1.4256      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.3504      2.00000
      2     -26.2475      2.00000
      3     -25.7387      2.00000
      4     -25.0776      2.00000
      5     -24.6233      2.00000
      6     -24.1221      2.00000
      7     -23.5921      2.00000
      8     -23.0838      2.00000
      9     -22.5774      2.00000
     10     -22.0694      2.00000
     11     -21.5333      2.00000
     12     -21.0435      2.00000
     13     -20.5932      2.00000
     14     -19.8698      2.00000
     15     -19.5399      2.00000
     16     -19.4738      2.00000
     17     -18.1157      2.00000
     18     -17.9758      2.00000
     19     -17.2984      2.00000
     20     -16.7499      2.00000
     21     -16.3110      2.00000
     22     -15.7904      2.00000
     23     -15.2660      2.00000
     24     -14.7617      2.00000
     25     -14.2519      2.00000
     26     -13.7408      2.00000
     27     -13.2152      2.00000
     28     -12.8554      2.00000
     29     -12.7511      2.00000
     30     -12.7211      2.00000
     31     -12.6157      2.00000
     32     -12.4979      2.00000
     33     -12.3027      2.00000
     34     -12.2357      2.00000
     35     -12.2276      2.00000
     36     -11.9686      2.00000
     37     -11.8561      2.00000
     38     -11.7534      2.00000
     39     -11.6042      2.00000
     40     -11.3999      2.00000
     41     -11.2546      2.00000
     42     -11.1742      2.00000
     43     -11.1408      2.00000
     44     -10.9804      2.00000
     45     -10.9014      2.00000
     46     -10.7594      2.00000
     47     -10.6620      2.00000
     48     -10.3959      2.00000
     49     -10.2598      2.00000
     50     -10.1564      2.00000
     51      -9.8780      2.00000
     52      -9.7390      2.00000
     53      -9.6333      2.00000
     54      -9.3664      2.00000
     55      -9.2272      2.00000
     56      -9.1238      2.00000
     57      -8.8556      2.00000
     58      -8.7199      2.00000
     59      -8.6170      2.00000
     60      -8.3506      2.00000
     61      -8.2098      2.00000
     62      -8.1033      2.00000
     63      -7.8263      2.00000
     64      -7.6814      2.00000
     65      -7.5784      2.00000
     66      -7.3097      2.00000
     67      -7.1869      2.00000
     68      -7.0941      2.00000
     69      -6.8499      2.00000
     70      -6.7065      2.00000
     71      -6.5983      2.00000
     72      -6.2473      2.00000
     73      -6.0490      2.00000
     74      -5.9201      2.00000
     75      -5.6412      2.00000
     76      -5.6019      2.00000
     77      -5.3312      2.00000
     78      -5.2571      2.00000
     79      -5.2537      2.00000
     80      -5.1828      1.99988
     81      -4.9427      0.00000
     82      -4.8704      0.00000
     83      -4.3546      0.00000
     84      -4.3301      0.00000
     85      -4.0608      0.00000
     86      -3.7697      0.00000
     87      -3.5981      0.00000
     88      -3.2892      0.00000
     89      -3.1311      0.00000
     90      -3.0404      0.00000
     91      -2.7252      0.00000
     92      -2.6391      0.00000
     93      -2.5700      0.00000
     94      -2.5172      0.00000
     95      -2.2669      0.00000
     96      -2.2222      0.00000
     97      -2.0631      0.00000
     98      -2.0106      0.00000
     99      -2.0105      0.00000
    100      -1.8348      0.00000
    101      -1.7353      0.00000
    102      -1.7074      0.00000
    103      -1.5381      0.00000
    104      -1.3875      0.00000
    105      -1.3373      0.00000
    106      -1.1921      0.00000
    107      -1.1622      0.00000
    108      -1.0653      0.00000

 k-point     4 :       0.0000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.3828      2.00000
      2     -26.2643      2.00000
      3     -25.7624      2.00000
      4     -25.1019      2.00000
      5     -24.6468      2.00000
      6     -24.1457      2.00000
      7     -23.6159      2.00000
      8     -23.1075      2.00000
      9     -22.6011      2.00000
     10     -22.0930      2.00000
     11     -21.5571      2.00000
     12     -21.0674      2.00000
     13     -20.6164      2.00000
     14     -19.8931      2.00000
     15     -19.5691      2.00000
     16     -19.4845      2.00000
     17     -18.1715      2.00000
     18     -18.0323      2.00000
     19     -17.3571      2.00000
     20     -16.8105      2.00000
     21     -16.3713      2.00000
     22     -15.8510      2.00000
     23     -15.3262      2.00000
     24     -14.8220      2.00000
     25     -14.3122      2.00000
     26     -13.8011      2.00000
     27     -13.2756      2.00000
     28     -12.9008      2.00000
     29     -12.7815      2.00000
     30     -12.7257      2.00000
     31     -12.4461      2.00000
     32     -12.2957      2.00000
     33     -12.2276      2.00000
     34     -12.2155      2.00000
     35     -12.0116      2.00000
     36     -11.9457      2.00000
     37     -11.8012      2.00000
     38     -11.6654      2.00000
     39     -11.5390      2.00000
     40     -11.3958      2.00000
     41     -11.2352      2.00000
     42     -11.1894      2.00000
     43     -11.0366      2.00000
     44     -10.8879      2.00000
     45     -10.8686      2.00000
     46     -10.6988      2.00000
     47     -10.4254      2.00000
     48     -10.3706      2.00000
     49     -10.1949      2.00000
     50      -9.9246      2.00000
     51      -9.8569      2.00000
     52      -9.6740      2.00000
     53      -9.3963      2.00000
     54      -9.3419      2.00000
     55      -9.1628      2.00000
     56      -8.8874      2.00000
     57      -8.8313      2.00000
     58      -8.6565      2.00000
     59      -8.3809      2.00000
     60      -8.3263      2.00000
     61      -8.1437      2.00000
     62      -7.8724      2.00000
     63      -7.8036      2.00000
     64      -7.6135      2.00000
     65      -7.3380      2.00000
     66      -7.2854      2.00000
     67      -7.1303      2.00000
     68      -6.8482      2.00000
     69      -6.8244      2.00000
     70      -6.6346      2.00000
     71      -6.3898      2.00000
     72      -6.2496      2.00000
     73      -5.9567      2.00000
     74      -5.6651      2.00000
     75      -5.6560      2.00000
     76      -5.3321      2.00000
     77      -5.2953      2.00000
     78      -5.2946      2.00000
     79      -5.1262      1.76372
     80      -5.1116      1.37915
     81      -5.1039      1.10508
     82      -5.0248      0.00032
     83      -4.5969      0.00000
     84      -4.3693      0.00000
     85      -4.0975      0.00000
     86      -4.0722      0.00000
     87      -4.0013      0.00000
     88      -3.9909      0.00000
     89      -3.7888      0.00000
     90      -3.5626      0.00000
     91      -3.3304      0.00000
     92      -3.2191      0.00000
     93      -3.1821      0.00000
     94      -3.1060      0.00000
     95      -2.9522      0.00000
     96      -2.8102      0.00000
     97      -2.8020      0.00000
     98      -2.6315      0.00000
     99      -2.5891      0.00000
    100      -2.5223      0.00000
    101      -2.2263      0.00000
    102      -2.1241      0.00000
    103      -2.0920      0.00000
    104      -1.9806      0.00000
    105      -1.8559      0.00000
    106      -1.6401      0.00000
    107      -1.6148      0.00000
    108      -1.5700      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.3706      2.00000
      2     -26.2578      2.00000
      3     -25.7534      2.00000
      4     -25.0927      2.00000
      5     -24.6379      2.00000
      6     -24.1367      2.00000
      7     -23.6068      2.00000
      8     -23.0984      2.00000
      9     -22.5920      2.00000
     10     -22.0840      2.00000
     11     -21.5481      2.00000
     12     -21.0583      2.00000
     13     -20.6076      2.00000
     14     -19.8842      2.00000
     15     -19.5583      2.00000
     16     -19.4801      2.00000
     17     -18.1503      2.00000
     18     -18.0110      2.00000
     19     -17.3351      2.00000
     20     -16.7877      2.00000
     21     -16.3485      2.00000
     22     -15.8281      2.00000
     23     -15.3034      2.00000
     24     -14.7992      2.00000
     25     -14.2894      2.00000
     26     -13.7783      2.00000
     27     -13.2528      2.00000
     28     -12.8752      2.00000
     29     -12.7587      2.00000
     30     -12.7191      2.00000
     31     -12.4588      2.00000
     32     -12.4248      2.00000
     33     -12.2731      2.00000
     34     -12.1947      2.00000
     35     -12.1397      2.00000
     36     -11.9407      2.00000
     37     -11.7902      2.00000
     38     -11.6781      2.00000
     39     -11.6423      2.00000
     40     -11.3881      2.00000
     41     -11.2122      2.00000
     42     -11.1887      2.00000
     43     -11.0226      2.00000
     44     -11.0151      2.00000
     45     -10.8711      2.00000
     46     -10.6965      2.00000
     47     -10.5529      2.00000
     48     -10.3713      2.00000
     49     -10.1938      2.00000
     50     -10.0520      2.00000
     51      -9.8565      2.00000
     52      -9.6736      2.00000
     53      -9.5245      2.00000
     54      -9.3425      2.00000
     55      -9.1620      2.00000
     56      -9.0154      2.00000
     57      -8.8318      2.00000
     58      -8.6556      2.00000
     59      -8.5089      2.00000
     60      -8.3269      2.00000
     61      -8.1432      2.00000
     62      -7.9987      2.00000
     63      -7.8032      2.00000
     64      -7.6139      2.00000
     65      -7.4679      2.00000
     66      -7.2853      2.00000
     67      -7.1281      2.00000
     68      -6.9791      2.00000
     69      -6.8259      2.00000
     70      -6.6346      2.00000
     71      -6.5084      2.00000
     72      -6.2421      2.00000
     73      -5.9570      2.00000
     74      -5.8059      2.00000
     75      -5.6392      2.00000
     76      -5.4425      2.00000
     77      -5.3229      2.00000
     78      -5.2708      2.00000
     79      -5.1926      1.99998
     80      -5.1255      1.75068
     81      -4.9325      0.00000
     82      -4.6522      0.00000
     83      -4.5416      0.00000
     84      -4.3744      0.00000
     85      -4.1835      0.00000
     86      -4.1645      0.00000
     87      -3.7944      0.00000
     88      -3.6997      0.00000
     89      -3.6628      0.00000
     90      -3.5803      0.00000
     91      -3.2145      0.00000
     92      -3.0667      0.00000
     93      -3.0318      0.00000
     94      -2.9246      0.00000
     95      -2.7455      0.00000
     96      -2.6324      0.00000
     97      -2.5678      0.00000
     98      -2.4743      0.00000
     99      -2.4356      0.00000
    100      -2.4295      0.00000
    101      -2.1889      0.00000
    102      -2.0344      0.00000
    103      -1.9413      0.00000
    104      -1.8620      0.00000
    105      -1.6081      0.00000
    106      -1.5089      0.00000
    107      -1.4841      0.00000
    108      -1.4180      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.3504      2.00000
      2     -26.2475      2.00000
      3     -25.7387      2.00000
      4     -25.0776      2.00000
      5     -24.6233      2.00000
      6     -24.1221      2.00000
      7     -23.5921      2.00000
      8     -23.0838      2.00000
      9     -22.5774      2.00000
     10     -22.0694      2.00000
     11     -21.5333      2.00000
     12     -21.0435      2.00000
     13     -20.5932      2.00000
     14     -19.8698      2.00000
     15     -19.5400      2.00000
     16     -19.4737      2.00000
     17     -18.1154      2.00000
     18     -17.9757      2.00000
     19     -17.2987      2.00000
     20     -16.7501      2.00000
     21     -16.3110      2.00000
     22     -15.7905      2.00000
     23     -15.2659      2.00000
     24     -14.7616      2.00000
     25     -14.2519      2.00000
     26     -13.7408      2.00000
     27     -13.2152      2.00000
     28     -12.8489      2.00000
     29     -12.7512      2.00000
     30     -12.7211      2.00000
     31     -12.6310      2.00000
     32     -12.5009      2.00000
     33     -12.2916      2.00000
     34     -12.2358      2.00000
     35     -12.2135      2.00000
     36     -11.9630      2.00000
     37     -11.8722      2.00000
     38     -11.7584      2.00000
     39     -11.6043      2.00000
     40     -11.3958      2.00000
     41     -11.2593      2.00000
     42     -11.1739      2.00000
     43     -11.1393      2.00000
     44     -10.9803      2.00000
     45     -10.8976      2.00000
     46     -10.7648      2.00000
     47     -10.6595      2.00000
     48     -10.3919      2.00000
     49     -10.2662      2.00000
     50     -10.1554      2.00000
     51      -9.8743      2.00000
     52      -9.7446      2.00000
     53      -9.6318      2.00000
     54      -9.3627      2.00000
     55      -9.2328      2.00000
     56      -9.1221      2.00000
     57      -8.8517      2.00000
     58      -8.7258      2.00000
     59      -8.6155      2.00000
     60      -8.3468      2.00000
     61      -8.2156      2.00000
     62      -8.1020      2.00000
     63      -7.8223      2.00000
     64      -7.6868      2.00000
     65      -7.5765      2.00000
     66      -7.3050      2.00000
     67      -7.1937      2.00000
     68      -7.0925      2.00000
     69      -6.8460      2.00000
     70      -6.7130      2.00000
     71      -6.5980      2.00000
     72      -6.2452      2.00000
     73      -6.0503      2.00000
     74      -5.9109      2.00000
     75      -5.6551      2.00000
     76      -5.6014      2.00000
     77      -5.3298      2.00000
     78      -5.2621      2.00000
     79      -5.2501      2.00000
     80      -5.1800      1.99980
     81      -4.9323      0.00000
     82      -4.8464      0.00000
     83      -4.3678      0.00000
     84      -4.3143      0.00000
     85      -4.0789      0.00000
     86      -3.7606      0.00000
     87      -3.5346      0.00000
     88      -3.2920      0.00000
     89      -3.1198      0.00000
     90      -3.0535      0.00000
     91      -2.7200      0.00000
     92      -2.5983      0.00000
     93      -2.5821      0.00000
     94      -2.5804      0.00000
     95      -2.5201      0.00000
     96      -2.2482      0.00000
     97      -2.1954      0.00000
     98      -2.0767      0.00000
     99      -1.8392      0.00000
    100      -1.7027      0.00000
    101      -1.6718      0.00000
    102      -1.6558      0.00000
    103      -1.5546      0.00000
    104      -1.5140      0.00000
    105      -1.3120      0.00000
    106      -1.2515      0.00000
    107      -1.2016      0.00000
    108      -1.1307      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.3824      2.00000
      2     -26.2648      2.00000
      3     -25.7623      2.00000
      4     -25.1019      2.00000
      5     -24.6468      2.00000
      6     -24.1457      2.00000
      7     -23.6159      2.00000
      8     -23.1074      2.00000
      9     -22.6011      2.00000
     10     -22.0930      2.00000
     11     -21.5571      2.00000
     12     -21.0674      2.00000
     13     -20.6164      2.00000
     14     -19.8930      2.00000
     15     -19.5699      2.00000
     16     -19.4837      2.00000
     17     -18.1721      2.00000
     18     -18.0326      2.00000
     19     -17.3563      2.00000
     20     -16.8098      2.00000
     21     -16.3713      2.00000
     22     -15.8510      2.00000
     23     -15.3265      2.00000
     24     -14.8223      2.00000
     25     -14.3125      2.00000
     26     -13.8014      2.00000
     27     -13.2759      2.00000
     28     -12.8992      2.00000
     29     -12.7819      2.00000
     30     -12.7422      2.00000
     31     -12.4255      2.00000
     32     -12.2960      2.00000
     33     -12.2228      2.00000
     34     -12.2141      2.00000
     35     -12.0189      2.00000
     36     -11.9669      2.00000
     37     -11.7756      2.00000
     38     -11.6654      2.00000
     39     -11.5367      2.00000
     40     -11.4090      2.00000
     41     -11.2342      2.00000
     42     -11.1809      2.00000
     43     -11.0387      2.00000
     44     -10.8878      2.00000
     45     -10.8796      2.00000
     46     -10.6863      2.00000
     47     -10.4256      2.00000
     48     -10.3831      2.00000
     49     -10.1825      2.00000
     50      -9.9243      2.00000
     51      -9.8678      2.00000
     52      -9.6628      2.00000
     53      -9.3962      2.00000
     54      -9.3529      2.00000
     55      -9.1512      2.00000
     56      -8.8873      2.00000
     57      -8.8428      2.00000
     58      -8.6447      2.00000
     59      -8.3807      2.00000
     60      -8.3377      2.00000
     61      -8.1321      2.00000
     62      -7.8721      2.00000
     63      -7.8149      2.00000
     64      -7.6034      2.00000
     65      -7.3379      2.00000
     66      -7.2986      2.00000
     67      -7.1184      2.00000
     68      -6.8483      2.00000
     69      -6.8345      2.00000
     70      -6.6226      2.00000
     71      -6.3892      2.00000
     72      -6.2563      2.00000
     73      -5.9538      2.00000
     74      -5.6647      2.00000
     75      -5.6475      2.00000
     76      -5.3391      2.00000
     77      -5.2990      2.00000
     78      -5.2925      2.00000
     79      -5.1426      1.94967
     80      -5.1305      1.83404
     81      -5.1068      1.21042
     82      -4.8343      0.00000
     83      -4.5759      0.00000
     84      -4.5168      0.00000
     85      -4.3403      0.00000
     86      -4.0552      0.00000
     87      -4.0238      0.00000
     88      -3.8669      0.00000
     89      -3.7715      0.00000
     90      -3.5918      0.00000
     91      -3.5178      0.00000
     92      -3.3402      0.00000
     93      -3.2203      0.00000
     94      -3.1380      0.00000
     95      -3.0168      0.00000
     96      -2.7818      0.00000
     97      -2.6752      0.00000
     98      -2.5864      0.00000
     99      -2.5593      0.00000
    100      -2.3560      0.00000
    101      -2.1213      0.00000
    102      -2.1002      0.00000
    103      -1.9887      0.00000
    104      -1.9767      0.00000
    105      -1.6823      0.00000
    106      -1.6147      0.00000
    107      -1.5763      0.00000
    108      -1.2316      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.3703      2.00000
      2     -26.2581      2.00000
      3     -25.7534      2.00000
      4     -25.0927      2.00000
      5     -24.6379      2.00000
      6     -24.1367      2.00000
      7     -23.6068      2.00000
      8     -23.0984      2.00000
      9     -22.5920      2.00000
     10     -22.0840      2.00000
     11     -21.5480      2.00000
     12     -21.0583      2.00000
     13     -20.6076      2.00000
     14     -19.8841      2.00000
     15     -19.5589      2.00000
     16     -19.4795      2.00000
     17     -18.1505      2.00000
     18     -18.0111      2.00000
     19     -17.3349      2.00000
     20     -16.7874      2.00000
     21     -16.3485      2.00000
     22     -15.8282      2.00000
     23     -15.3036      2.00000
     24     -14.7994      2.00000
     25     -14.2896      2.00000
     26     -13.7785      2.00000
     27     -13.2530      2.00000
     28     -12.8772      2.00000
     29     -12.7589      2.00000
     30     -12.7258      2.00000
     31     -12.4477      2.00000
     32     -12.4174      2.00000
     33     -12.2733      2.00000
     34     -12.2098      2.00000
     35     -12.1279      2.00000
     36     -11.9496      2.00000
     37     -11.7821      2.00000
     38     -11.6784      2.00000
     39     -11.6424      2.00000
     40     -11.3938      2.00000
     41     -11.2114      2.00000
     42     -11.1879      2.00000
     43     -11.0179      2.00000
     44     -11.0166      2.00000
     45     -10.8757      2.00000
     46     -10.6960      2.00000
     47     -10.5490      2.00000
     48     -10.3759      2.00000
     49     -10.1929      2.00000
     50     -10.0487      2.00000
     51      -9.8607      2.00000
     52      -9.6728      2.00000
     53      -9.5208      2.00000
     54      -9.3468      2.00000
     55      -9.1614      2.00000
     56      -9.0116      2.00000
     57      -8.8363      2.00000
     58      -8.6549      2.00000
     59      -8.5052      2.00000
     60      -8.3312      2.00000
     61      -8.1426      2.00000
     62      -7.9955      2.00000
     63      -7.8074      2.00000
     64      -7.6139      2.00000
     65      -7.4635      2.00000
     66      -7.2911      2.00000
     67      -7.1280      2.00000
     68      -6.9744      2.00000
     69      -6.8291      2.00000
     70      -6.6352      2.00000
     71      -6.5071      2.00000
     72      -6.2431      2.00000
     73      -5.9577      2.00000
     74      -5.7906      2.00000
     75      -5.6529      2.00000
     76      -5.4395      2.00000
     77      -5.3265      2.00000
     78      -5.2732      2.00000
     79      -5.1905      1.99998
     80      -5.1254      1.74775
     81      -4.9721      0.00000
     82      -4.4802      0.00000
     83      -4.4617      0.00000
     84      -4.3923      0.00000
     85      -4.1803      0.00000
     86      -4.1442      0.00000
     87      -4.1239      0.00000
     88      -3.7821      0.00000
     89      -3.5807      0.00000
     90      -3.4979      0.00000
     91      -3.2930      0.00000
     92      -3.1742      0.00000
     93      -3.0510      0.00000
     94      -2.9875      0.00000
     95      -2.9083      0.00000
     96      -2.6983      0.00000
     97      -2.5435      0.00000
     98      -2.4995      0.00000
     99      -2.4394      0.00000
    100      -2.2947      0.00000
    101      -2.0502      0.00000
    102      -1.9912      0.00000
    103      -1.9394      0.00000
    104      -1.6294      0.00000
    105      -1.6042      0.00000
    106      -1.5113      0.00000
    107      -1.4138      0.00000
    108      -1.2976      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.3503      2.00000
      2     -26.2476      2.00000
      3     -25.7387      2.00000
      4     -25.0776      2.00000
      5     -24.6233      2.00000
      6     -24.1221      2.00000
      7     -23.5921      2.00000
      8     -23.0838      2.00000
      9     -22.5774      2.00000
     10     -22.0694      2.00000
     11     -21.5333      2.00000
     12     -21.0435      2.00000
     13     -20.5932      2.00000
     14     -19.8697      2.00000
     15     -19.5401      2.00000
     16     -19.4736      2.00000
     17     -18.1151      2.00000
     18     -17.9756      2.00000
     19     -17.2994      2.00000
     20     -16.7504      2.00000
     21     -16.3109      2.00000
     22     -15.7905      2.00000
     23     -15.2658      2.00000
     24     -14.7616      2.00000
     25     -14.2518      2.00000
     26     -13.7407      2.00000
     27     -13.2151      2.00000
     28     -12.8381      2.00000
     29     -12.7485      2.00000
     30     -12.7209      2.00000
     31     -12.6561      2.00000
     32     -12.5080      2.00000
     33     -12.2722      2.00000
     34     -12.2359      2.00000
     35     -12.1908      2.00000
     36     -11.9536      2.00000
     37     -11.8973      2.00000
     38     -11.7699      2.00000
     39     -11.6046      2.00000
     40     -11.3890      2.00000
     41     -11.2661      2.00000
     42     -11.1734      2.00000
     43     -11.1379      2.00000
     44     -10.9801      2.00000
     45     -10.8912      2.00000
     46     -10.7729      2.00000
     47     -10.6560      2.00000
     48     -10.3851      2.00000
     49     -10.2759      2.00000
     50     -10.1546      2.00000
     51      -9.8682      2.00000
     52      -9.7530      2.00000
     53      -9.6302      2.00000
     54      -9.3565      2.00000
     55      -9.2413      2.00000
     56      -9.1202      2.00000
     57      -8.8453      2.00000
     58      -8.7347      2.00000
     59      -8.6140      2.00000
     60      -8.3404      2.00000
     61      -8.2243      2.00000
     62      -8.1008      2.00000
     63      -7.8157      2.00000
     64      -7.6950      2.00000
     65      -7.5742      2.00000
     66      -7.2970      2.00000
     67      -7.2039      2.00000
     68      -7.0912      2.00000
     69      -6.8393      2.00000
     70      -6.7232      2.00000
     71      -6.5984      2.00000
     72      -6.2415      2.00000
     73      -6.0523      2.00000
     74      -5.8948      2.00000
     75      -5.6784      2.00000
     76      -5.6010      2.00000
     77      -5.3274      2.00000
     78      -5.2664      2.00000
     79      -5.2485      2.00000
     80      -5.1754      1.99954
     81      -4.9147      0.00000
     82      -4.8036      0.00000
     83      -4.3842      0.00000
     84      -4.2966      0.00000
     85      -4.1106      0.00000
     86      -3.7443      0.00000
     87      -3.3441      0.00000
     88      -3.3024      0.00000
     89      -3.1029      0.00000
     90      -3.0619      0.00000
     91      -3.0265      0.00000
     92      -2.7206      0.00000
     93      -2.6249      0.00000
     94      -2.5488      0.00000
     95      -2.3918      0.00000
     96      -2.2295      0.00000
     97      -2.1271      0.00000
     98      -2.0981      0.00000
     99      -2.0756      0.00000
    100      -1.8888      0.00000
    101      -1.6923      0.00000
    102      -1.6151      0.00000
    103      -1.5760      0.00000
    104      -1.4813      0.00000
    105      -1.3534      0.00000
    106      -1.1713      0.00000
    107      -1.1638      0.00000
    108      -1.0765      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
 10.557  14.046   0.003  -0.001   0.000  -0.012   0.005   0.000
 14.046  18.689   0.003  -0.001   0.000  -0.016   0.006   0.000
  0.003   0.003  -4.650   0.015  -0.000   9.084  -0.023   0.000
 -0.001  -0.001   0.015  -4.633  -0.000  -0.023   9.057   0.000
  0.000   0.000  -0.000  -0.000  -4.625   0.000   0.000   9.046
 -0.012  -0.016   9.084  -0.023   0.000 -19.902   0.035  -0.000
  0.005   0.006  -0.023   9.057   0.000   0.035 -19.861  -0.000
  0.000   0.000   0.000   0.000   9.046  -0.000  -0.000 -19.845
 total augmentation occupancy for first ion, spin component:           1
  8.621  -3.876   1.048  -0.557   0.000   0.194  -0.106   0.000
 -3.876   1.862  -0.648   0.337   0.000  -0.117   0.064   0.000
  1.048  -0.648   2.059  -0.462   0.000   0.205  -0.075   0.000
 -0.557   0.337  -0.462   1.480   0.000  -0.075   0.115   0.000
  0.000   0.000   0.000   0.000   1.208   0.000   0.000   0.073
  0.194  -0.117   0.205  -0.075   0.000   0.024  -0.011   0.000
 -0.106   0.064  -0.075   0.115   0.000  -0.011   0.011   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.004


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


    CHARGE:  cpu time      3.9511: real time      3.9757
    FORLOC:  cpu time      0.4248: real time      0.4268
    FORNL :  cpu time      8.2663: real time      8.3340
    STRESS:  cpu time     41.7589: real time     42.0981
    FORCOR:  cpu time      1.8485: real time      1.8576
    FORHAR:  cpu time      0.8087: real time      0.8123
    MIXING:  cpu time      0.1220: real time      0.1226
    OFIELD:  cpu time      0.0001: real time      0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -2.91873

 E6    (eV) :    -2.1749
 E8    (eV) :    -0.7438
 % E8        : 25.48
    FORVDW:  cpu time      0.2464: real time      0.2476

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    50.08938    50.08938    50.08938
  Ewald  143680.24679147256.82822************    -0.00000 -1976.43674    -0.00000
  Hartree146281.14397147220.09837************     0.00000  -528.53140    -0.00000
  E(xc)    -626.01796  -608.01242  -620.19428     0.00000    -9.83088     0.00000
  Local  ************************290934.45216    -0.00000  2268.23575    -0.00000
  n-local  -221.17893  -287.66406  -242.49693    -0.01789    36.57096     0.00175
  augment     9.01036     8.70048     8.93745     0.00000     0.29527    -0.00000
  Kinetic  2796.57056  2431.14389  2682.58301     0.07567   208.02750    -0.00466
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.78315    -3.34757    -3.15816     0.00000    -0.19377     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.14523     3.38433     0.65081     0.00000    -1.86330     0.00000
  in kB      -0.10226     2.38294     0.45824     0.00000    -1.31197     0.00000
  external pressure =        0.91 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2275.46
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000************* 58.171298521     0.000000000  0.000000000  0.017190608

  length of vectors
     4.018630062  9.733803303119.040373104     0.248841019  0.210234001  0.017190608


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.184E-14 0.150E+03 -.943E+03   -.216E-14 -.155E+03 0.945E+03   0.760E-20 0.376E+01 -.141E+01   0.734E-14 0.193E-02 0.211E-01
   0.318E-15 0.118E+03 -.428E+03   -.527E-14 -.123E+03 0.431E+03   -.944E-19 0.536E+01 -.283E+01   -.953E-15 0.562E-03 0.252E-01
   0.405E-13 0.111E+03 -.839E+03   -.457E-14 -.116E+03 0.843E+03   -.335E-19 0.558E+01 -.279E+01   -.107E-13 0.228E-02 0.229E-01
   0.449E-13 0.116E+03 -.292E+03   -.594E-14 -.121E+03 0.296E+03   -.560E-19 0.534E+01 -.284E+01   -.216E-13 -.232E-03 0.244E-01
   0.141E-14 0.118E+03 0.104E+03   -.605E-14 -.123E+03 -.101E+03   0.266E-19 0.535E+01 -.283E+01   -.147E-14 -.289E-03 0.227E-01
   0.444E-13 0.117E+03 -.290E+02   -.756E-14 -.122E+03 0.325E+02   0.102E-18 0.534E+01 -.283E+01   -.170E-13 -.154E-03 0.237E-01
   0.195E-14 0.115E+03 0.365E+03   -.621E-14 -.120E+03 -.362E+03   -.641E-19 0.531E+01 -.282E+01   -.580E-14 -.754E-03 0.236E-01
   0.832E-15 0.117E+03 -.160E+03   -.702E-14 -.122E+03 0.163E+03   -.419E-19 0.533E+01 -.282E+01   -.506E-14 -.736E-04 0.243E-01
   0.412E-13 0.116E+03 0.238E+03   -.695E-14 -.121E+03 -.235E+03   0.786E-19 0.533E+01 -.282E+01   -.166E-13 0.706E-03 0.227E-01
   -.595E-15 0.113E+03 0.646E+03   -.389E-14 -.118E+03 -.643E+03   0.239E-20 0.538E+01 -.275E+01   -.105E-13 0.334E-02 0.167E-01
   -.197E-15 0.109E+03 -.682E+03   -.667E-14 -.114E+03 0.686E+03   0.440E-19 0.534E+01 -.286E+01   0.118E-13 -.196E-02 0.249E-01
   0.477E-13 0.122E+03 -.554E+03   -.681E-14 -.127E+03 0.558E+03   -.501E-19 0.529E+01 -.280E+01   -.105E-13 -.181E-03 0.271E-01
   0.417E-13 0.964E+02 0.748E+03   -.313E-14 -.102E+03 -.745E+03   -.104E-18 0.479E+01 -.255E+01   -.264E-13 -.720E-02 0.183E-01
   0.459E-13 0.125E+03 0.500E+03   -.505E-14 -.130E+03 -.496E+03   -.243E-19 0.542E+01 -.287E+01   -.267E-13 -.201E-02 0.201E-01
   -.143E-14 0.149E+03 0.847E+03   -.268E-14 -.154E+03 -.842E+03   0.870E-19 0.516E+01 -.309E+01   -.152E-13 -.147E-01 0.104E-01
   0.531E-13 0.112E+03 -.101E+04   -.262E-14 -.116E+03 0.102E+04   -.159E-19 0.387E+01 -.180E+01   -.610E-15 -.565E-02 0.146E-01
   0.664E-14 0.299E+02 0.109E+03   -.303E-14 -.349E+02 -.106E+03   0.634E-20 0.527E+01 -.289E+01   -.345E-14 -.132E-03 0.503E-02
   0.603E-15 0.455E+02 -.254E+03   -.175E-14 -.501E+02 0.257E+03   0.439E-20 0.521E+01 -.287E+01   0.882E-15 0.182E-02 0.419E-02
   0.585E-14 0.283E+02 -.895E+02   -.294E-14 -.333E+02 0.923E+02   -.131E-19 0.527E+01 -.289E+01   -.279E-14 -.104E-03 0.619E-02
   -.370E-15 0.287E+02 0.944E+01   -.298E-14 -.337E+02 -.660E+01   -.995E-20 0.527E+01 -.289E+01   0.271E-15 0.125E-04 0.572E-02
   0.588E-14 0.268E+02 0.170E+03   -.355E-14 -.318E+02 -.167E+03   -.978E-21 0.526E+01 -.289E+01   -.357E-14 -.207E-02 0.563E-02
   0.101E-13 0.420E+02 -.267E+03   -.148E-14 -.466E+02 0.269E+03   0.312E-21 0.519E+01 -.285E+01   0.145E-15 -.837E-03 0.271E-02
   0.231E-15 0.281E+02 -.124E+03   -.272E-14 -.332E+02 0.127E+03   -.852E-20 0.527E+01 -.289E+01   0.100E-14 0.145E-03 0.624E-02
   0.464E-14 0.286E+02 -.240E+02   -.292E-14 -.337E+02 0.269E+02   -.941E-21 0.527E+01 -.289E+01   -.320E-14 0.768E-05 0.592E-02
   0.725E-16 0.287E+02 0.747E+02   -.313E-14 -.337E+02 -.718E+02   0.619E-20 0.526E+01 -.289E+01   0.346E-16 -.205E-03 0.572E-02
   -.169E-15 0.279E+02 -.185E+03   -.259E-14 -.329E+02 0.188E+03   0.422E-20 0.526E+01 -.290E+01   0.253E-14 -.951E-03 0.645E-02
   0.825E-14 0.305E+02 -.156E+03   -.282E-14 -.355E+02 0.159E+03   0.584E-20 0.526E+01 -.288E+01   -.150E-14 0.222E-03 0.682E-02
   -.368E-16 0.288E+02 -.568E+02   -.288E-14 -.338E+02 0.596E+02   0.860E-20 0.527E+01 -.289E+01   -.310E-15 0.320E-04 0.615E-02
   -.660E-15 0.265E+02 0.143E+03   -.301E-14 -.315E+02 -.140E+03   -.654E-20 0.527E+01 -.288E+01   -.384E-15 0.104E-02 0.515E-02
   0.452E-15 0.385E+02 0.203E+03   -.252E-14 -.436E+02 -.200E+03   0.247E-20 0.524E+01 -.292E+01   -.158E-14 -.277E-02 0.296E-02
   0.106E-13 0.217E+02 -.224E+03   -.246E-14 -.268E+02 0.227E+03   -.415E-20 0.527E+01 -.289E+01   -.186E-14 0.177E-03 0.526E-02
   0.470E-14 0.283E+02 0.424E+02   -.299E-14 -.333E+02 -.396E+02   0.107E-19 0.526E+01 -.289E+01   -.216E-14 0.135E-03 0.578E-02
   -.264E-14 -.132E+03 -.621E+03   0.878E-14 0.166E+03 0.602E+03   -.195E-18 -.329E+02 0.193E+02   0.128E-13 -.791E-03 0.308E-01
   0.622E-13 -.115E+03 -.802E+03   0.700E-14 0.148E+03 0.784E+03   0.218E-18 -.329E+02 0.196E+02   -.206E-13 0.323E-02 0.313E-01
   0.629E-13 -.120E+03 -.451E+03   0.115E-13 0.154E+03 0.433E+03   0.268E-18 -.330E+02 0.194E+02   -.210E-13 -.855E-03 0.328E-01
   0.742E-13 -.123E+03 0.204E+03   0.701E-14 0.156E+03 -.223E+03   0.208E-18 -.330E+02 0.194E+02   -.260E-13 -.407E-04 0.295E-01
   0.578E-13 -.123E+03 -.126E+03   0.111E-13 0.157E+03 0.107E+03   -.412E-19 -.330E+02 0.194E+02   -.420E-13 -.509E-04 0.301E-01
   -.148E-14 -.123E+03 0.411E+02   0.972E-14 0.156E+03 -.594E+02   0.623E-20 -.330E+02 0.194E+02   -.886E-14 -.147E-04 0.297E-01
   -.928E-15 -.994E+02 -.931E+03   0.103E-13 0.134E+03 0.912E+03   -.320E-19 -.332E+02 0.197E+02   0.109E-13 -.377E-02 0.306E-01
   -.106E-15 -.121E+03 0.370E+03   0.101E-13 0.154E+03 -.388E+03   0.161E-18 -.330E+02 0.194E+02   -.325E-14 -.636E-03 0.282E-01
   0.645E-13 -.123E+03 0.540E+03   0.971E-14 0.156E+03 -.558E+03   0.298E-18 -.330E+02 0.194E+02   -.306E-13 0.982E-03 0.272E-01
   -.698E-15 -.129E+03 0.698E+03   0.835E-14 0.162E+03 -.717E+03   0.404E-18 -.331E+02 0.194E+02   -.105E-13 0.689E-03 0.300E-01
   0.721E-13 -.113E+03 0.856E+03   0.829E-14 0.146E+03 -.874E+03   -.231E-18 -.330E+02 0.193E+02   -.475E-13 -.424E-02 0.260E-01
   -.220E-14 -.111E+03 0.105E+04   0.952E-14 0.144E+03 -.107E+04   -.370E-18 -.324E+02 0.194E+02   -.206E-13 0.968E-03 0.161E-01
   0.749E-13 -.168E+03 0.118E+04   0.748E-14 0.205E+03 -.120E+04   0.240E-18 -.355E+02 0.209E+02   -.483E-13 0.173E-01 0.271E-02
   -.973E-14 -.126E+03 0.126E+04   0.678E-14 0.162E+03 -.128E+04   0.175E-18 -.344E+02 0.208E+02   -.299E-13 -.356E-02 -.586E-02
   -.411E-14 -.121E+03 -.292E+03   0.154E-13 0.154E+03 0.274E+03   -.167E-18 -.330E+02 0.194E+02   -.640E-14 0.496E-03 0.315E-01
   0.725E-13 -.165E+03 -.106E+04   0.102E-13 0.199E+03 0.104E+04   0.124E-18 -.332E+02 0.193E+02   -.137E-13 -.564E-02 0.221E-01
 -----------------------------------------------------------------------------------------------
   0.940E-12 0.382E+03 -.196E+03   0.250E-13 0.136E-11 0.227E-12   0.934E-18 -.366E+03 0.224E+03   -.471E-12 -.238E-01 0.821E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -65.34562     36.59997         0.000000     -0.931757      0.609672
      0.00000    -57.93622     32.44998        -0.000000     -0.080642      0.134934
      2.00932    -58.62637     35.56247        -0.000000     -0.153940      0.192728
      2.00932    -51.21697     31.41248         0.000000     -0.082113      0.138907
      0.00000    -50.52682     28.29998         0.000000     -0.081617      0.137987
      2.00932    -47.51227     29.33748         0.000000     -0.082732      0.139999
      0.00000    -46.82212     26.22499         0.000000     -0.091657      0.149919
      0.00000    -54.23152     30.37498        -0.000000     -0.082435      0.139507
      2.00932    -43.80757     27.26249         0.000000     -0.080186      0.139677
      0.00000    -43.11742     24.14999        -0.000000     -0.045699      0.061206
      0.00000    -61.64092     34.52497         0.000000     -0.090066      0.140981
      2.00932    -54.92167     33.48747         0.000000     -0.086360      0.142119
      2.00932    -36.39817     23.11249         0.000000     -0.962016      0.520018
      2.00932    -40.10287     25.18749        -0.000000     -0.089342      0.143987
      0.00000    -39.41272     22.07500        -0.000000     -0.603545      0.507975
      2.00932    -62.33107     37.63747        -0.000000     -0.509349      0.212573
      2.00932    -41.05597     25.72132         0.000000     -0.109933     -0.641539
      0.00000    -66.29872     37.13380         0.000000      0.275001     -0.795383
      2.00932    -52.17007     31.94631         0.000000     -0.088424     -0.650861
      0.00000    -51.47992     28.83382        -0.000000     -0.092962     -0.650692
      2.00932    -37.35127     23.64633         0.000000     -0.067848     -0.635374
      2.00932    -63.28417     38.17130        -0.000000      0.183931     -0.635334
      0.00000    -58.88932     32.98381        -0.000000     -0.106698     -0.648847
      2.00932    -48.46537     29.87131         0.000000     -0.092723     -0.650912
      0.00000    -47.77522     26.75882        -0.000000     -0.088880     -0.648449
      0.00000    -62.59402     35.05880         0.000000     -0.061088     -0.645402
      2.00932    -55.87477     34.02131        -0.000000     -0.073057     -0.664472
      0.00000    -55.18462     30.90881        -0.000000     -0.087945     -0.653641
      0.00000    -44.07052     24.68382         0.000000     -0.060246     -0.677712
      0.00000    -40.36582     22.60883         0.000000     -0.279322     -0.569205
      2.00932    -59.57947     36.09630         0.000000     -0.211530     -0.564863
      2.00932    -44.76067     27.79632         0.000000     -0.087123     -0.655118
      0.00000    -60.62892     33.95815         0.000000      0.176735      0.504477
      2.00932    -57.61437     34.99565        -0.000000      0.275271      0.487561
      2.00932    -53.90967     32.92066         0.000000      0.166906      0.508716
      2.00932    -46.50027     28.77066        -0.000000      0.172236      0.513142
      2.00932    -50.20497     30.84566        -0.000000      0.173937      0.512109
      0.00000    -53.21952     29.80816         0.000000      0.173210      0.513164
      0.00000    -64.33362     36.03315         0.000000      0.574367      0.294591
      0.00000    -49.51482     27.73317        -0.000000      0.172383      0.511450
      2.00932    -42.79557     26.69567         0.000000      0.180687      0.519117
      0.00000    -45.81012     25.65817        -0.000000      0.166646      0.514910
      2.00932    -39.09087     24.62067         0.000000      0.168119      0.499039
      0.00000    -42.10542     23.58317        -0.000000      0.223745      0.509202
      2.00932    -35.38617     22.54568        -0.000000      1.091045     -0.025799
      0.00000    -38.40072     21.50818         0.000000      0.892322      0.023895
      0.00000    -56.92422     31.88316         0.000000      0.175656      0.512901
      2.00932    -61.31907     37.07065        -0.000000      0.319035      0.477141
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     16.370035     29.222207


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -319.68745154 eV

  energy  without entropy=     -319.67681022  energy(sigma->0) =     -319.68213088
 


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


    POTLOK:  cpu time      1.7033: real time      1.7122


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


 writing wavefunctions
     LOOP+:  cpu time   1320.9519: real time   1331.1793
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   551885. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      87230. kBytes
   fftplans  :     108643. kBytes
   grid      :     189772. kBytes
   one-center:         36. kBytes
   wavefun   :     136204. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1428.628
                            User time (sec):     1347.880
                          System time (sec):       80.748
                         Elapsed time (sec):     1441.553
  
                   Maximum memory used (kb):     1114060.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       374924
                          Major page faults:          138
                 Voluntary context switches:         2510
