 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  21:55:13
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.03
   PREC = Accurate
   ISMEAR = -5
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.615-  18 1.09  33 1.16
   2  0.000  0.000  0.549-  23 1.09  38 1.16
   3  0.250  0.500  0.599-  31 1.09  34 1.16
   4  0.250  0.500  0.533-  19 1.09  37 1.16
   5  0.000  0.000  0.483-  20 1.09  42 1.16
   6  0.750  0.500  0.500-  24 1.09  36 1.16
   7  0.500  0.000  0.450-  25 1.09  44 1.16
   8  0.500  0.000  0.516-  28 1.09  40 1.16
   9  0.250  0.500  0.467-  32 1.09  41 1.16
  10  0.000  0.000  0.417-  29 1.09  46 1.16
  11  0.500  0.000  0.582-  26 1.09  47 1.16
  12  0.750  0.500  0.566-  27 1.09  35 1.16
  13  0.250  0.500  0.401-  21 1.09  45 1.16
  14  0.750  0.500  0.434-  17 1.09  43 1.16
  15  0.500  0.000  0.648-  30 1.09  39 1.16
  16  0.750  0.500  0.632-  22 1.09  48 1.16
  17  0.750  0.500  0.451-  14 1.09
  18  0.000  0.000  0.632-   1 1.09
  19  0.250  0.500  0.550-   4 1.09
  20  0.000  0.000  0.500-   5 1.09
  21  0.250  0.500  0.418-  13 1.09
  22  0.750  0.500  0.649-  16 1.09
  23  0.000  0.000  0.566-   2 1.09
  24  0.750  0.500  0.517-   6 1.09
  25  0.500  0.000  0.467-   7 1.09
  26  0.500  0.000  0.599-  11 1.09
  27  0.750  0.500  0.583-  12 1.09
  28  0.500  0.000  0.533-   8 1.09
  29  0.000  0.000  0.434-  10 1.09
  30  0.500  0.000  0.665-  15 1.09
  31  0.250  0.500  0.616-   3 1.09
  32  0.250  0.500  0.484-   9 1.09
  33  0.000  0.000  0.597-   1 1.16
  34  0.250  0.500  0.581-   3 1.16
  35  0.750  0.500  0.548-  12 1.16
  36  0.750  0.500  0.482-   6 1.16
  37  0.250  0.500  0.515-   4 1.16
  38  0.000  0.000  0.531-   2 1.16
  39  0.500  0.000  0.630-  15 1.16
  40  0.500  0.000  0.498-   8 1.16
  41  0.250  0.500  0.449-   9 1.16
  42  0.000  0.000  0.465-   5 1.16
  43  0.750  0.500  0.416-  14 1.16
  44  0.500  0.000  0.432-   7 1.16
  45  0.250  0.500  0.383-  13 1.16
  46  0.000  0.000  0.399-  10 1.16
  47  0.500  0.000  0.564-  11 1.16
  48  0.750  0.500  0.614-  16 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.0899923174
 B/A-ratio  =     0.5232792682
 C/A-ratio  =     6.2696785222
 COS(beta)  =    -0.0491843860
  
  Lattice vectors:
  
 A1 = (   9.0899923174,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.7566045276,   0.0000000000)
 A3 = (  -2.8030835565,   0.0000000000,  56.9223538868)


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 :    2461.1802

  direct lattice vectors                    reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094  0.000000000  0.058120757
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -30.073060509  0.000000000 56.922353887     0.000000000  0.000000000  0.017567791

  length of vectors
     9.089992317  4.756604528 64.378127810     0.124420510  0.210234001  0.017567791

  position of ions in fractional coordinates (direct lattice)
     1.000000000  0.000000000  0.615185980
     1.000000000  0.000000000  0.549228438
     0.250000000  0.500000000  0.598696595
     0.250000000  0.500000000  0.532739053
     1.000000000  0.000000000  0.483270897
     0.750000000  0.500000000  0.499760282
     0.500000000  0.000000000  0.450292126
     0.500000000  0.000000000  0.516249668
     0.250000000  0.500000000  0.466781512
     1.000000000  0.000000000  0.417313356
     0.500000000  0.000000000  0.582207209
     0.750000000  0.500000000  0.565717824
     0.250000000  0.500000000  0.400823970
     0.750000000  0.500000000  0.433802741
     0.500000000  0.000000000  0.648164751
     0.750000000  0.500000000  0.631675365
     0.750000000  0.500000000  0.450771562
     1.000000000  0.000000000  0.632154800
     0.250000000  0.500000000  0.549707874
     1.000000000  0.000000000  0.500239718
     0.250000000  0.500000000  0.417792791
     0.750000000  0.500000000  0.648644186
     1.000000000  0.000000000  0.566197259
     0.750000000  0.500000000  0.516729103
     0.500000000  0.000000000  0.467260947
     0.500000000  0.000000000  0.599176030
     0.750000000  0.500000000  0.582686644
     0.500000000  0.000000000  0.533218488
     1.000000000  0.000000000  0.434282176
     0.500000000  0.000000000  0.665133571
     0.250000000  0.500000000  0.615665415
     0.250000000  0.500000000  0.483750332
     1.000000000  0.000000000  0.597168638
     0.250000000  0.500000000  0.580679253
     0.750000000  0.500000000  0.547700482
     0.750000000  0.500000000  0.481742941
     0.250000000  0.500000000  0.514721711
     1.000000000  0.000000000  0.531211097
     0.500000000  0.000000000  0.630147409
     0.500000000  0.000000000  0.498232326
     0.250000000  0.500000000  0.448764170
     1.000000000  0.000000000  0.465253555
     0.750000000  0.500000000  0.415785399
     0.500000000  0.000000000  0.432274784
     0.250000000  0.500000000  0.382806628
     1.000000000  0.000000000  0.399296014
     0.500000000  0.000000000  0.564189867
     0.750000000  0.500000000  0.613658023

  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)
     0.022002219  0.000000000  0.011624151     0.200000000  0.000000000 -0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.017567791     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.024884102  0.042046800  0.017567791

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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000 -0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000 -0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000 -0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.022002  0.000000  0.011624      2.000000
  0.044004  0.000000  0.023248      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.022002  0.042047  0.011624      4.000000
  0.044004  0.042047  0.023248      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.022002  0.084094  0.011624      4.000000
  0.044004  0.084094  0.023248      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=  13806
   dimension x,y,z NGX =    90 NGY =   48 NGZ =  630
   dimension x,y,z NGXF=   180 NGYF=   96 NGZF= 1260
   support grid    NGXF=   180 NGYF=   96 NGZF= 1260
   ions per type =              16  16  16
   NGX,Y,Z   is equivalent  to a cutoff of  16.46, 16.78, 16.27 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.92, 33.55, 32.54 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.  22.24 11.64157.48*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=  -0.189E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =    -5;   SIGMA  =   0.03  broadening in eV -4-tet -1-fermi 0-gaus

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      51.27       346.02
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.658264  1.243939  5.895568  0.433312
  Thomas-Fermi vector in A             =   1.730032
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


  energy-cutoff  :      900.00
  volume of cell :     2461.18
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094  0.000000000  0.058120757
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -30.073060509  0.000000000 56.922353887     0.000000000  0.000000000  0.017567791

  length of vectors
     9.089992317  4.756604528 64.378127810     0.124420510  0.210234001  0.017567791


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2461.18
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094  0.000000000  0.058120757
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -30.073060509  0.000000000 56.922353887     0.000000000  0.000000000  0.017567791

  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
   0.02200222  0.00000000  0.01162415       0.080
   0.04400444  0.00000000  0.02324830       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.02200222  0.04204680  0.01162415       0.160
   0.04400444  0.04204680  0.02324830       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.02200222  0.08409360  0.01162415       0.160
   0.04400444  0.08409360  0.02324830       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  0.61518598
   0.00000000  0.00000000  0.54922844
   0.25000000  0.50000000  0.59869659
   0.25000000  0.50000000  0.53273905
   0.00000000  0.00000000  0.48327090
   0.75000000  0.50000000  0.49976028
   0.50000000  0.00000000  0.45029213
   0.50000000  0.00000000  0.51624967
   0.25000000  0.50000000  0.46678151
   0.00000000  0.00000000  0.41731336
   0.50000000  0.00000000  0.58220721
   0.75000000  0.50000000  0.56571782
   0.25000000  0.50000000  0.40082397
   0.75000000  0.50000000  0.43380274
   0.50000000  0.00000000  0.64816475
   0.75000000  0.50000000  0.63167537
   0.75000000  0.50000000  0.45077156
   0.00000000  0.00000000  0.63215480
   0.25000000  0.50000000  0.54970787
   0.00000000  0.00000000  0.50023972
   0.25000000  0.50000000  0.41779279
   0.75000000  0.50000000  0.64864419
   0.00000000  0.00000000  0.56619726
   0.75000000  0.50000000  0.51672910
   0.50000000  0.00000000  0.46726095
   0.50000000  0.00000000  0.59917603
   0.75000000  0.50000000  0.58268664
   0.50000000  0.00000000  0.53321849
   0.00000000  0.00000000  0.43428218
   0.50000000  0.00000000  0.66513357
   0.25000000  0.50000000  0.61566542
   0.25000000  0.50000000  0.48375033
   0.00000000  0.00000000  0.59716864
   0.25000000  0.50000000  0.58067925
   0.75000000  0.50000000  0.54770048
   0.75000000  0.50000000  0.48174294
   0.25000000  0.50000000  0.51472171
   0.00000000  0.00000000  0.53121110
   0.50000000  0.00000000  0.63014741
   0.50000000  0.00000000  0.49823233
   0.25000000  0.50000000  0.44876417
   0.00000000  0.00000000  0.46525356
   0.75000000  0.50000000  0.41578540
   0.50000000  0.00000000  0.43227478
   0.25000000  0.50000000  0.38280663
   0.00000000  0.00000000  0.39929601
   0.50000000  0.00000000  0.56418987
   0.75000000  0.50000000  0.61365802
 
 position of ions in cartesian coordinates  (Angst):
 -18.50052520  0.00000000 35.01783405
 -16.51698006  0.00000000 31.26337554
 -15.73214083  2.37830226 34.07921943
 -13.74859570  2.37830226 30.32476091
 -14.53343493  0.00000000 27.50891703
  -8.21182698  2.37830226 28.44753166
  -8.99666620  0.00000000 25.63168777
 -10.98021134  0.00000000 29.38614628
 -11.76505057  2.37830226 26.57030240
 -12.54988980  0.00000000 23.75445851
 -12.96375647  0.00000000 33.14060480
 -10.19537211  2.37830226 32.20199017
  -9.78150543  2.37830226 22.81584389
  -6.22828184  2.37830226 24.69307314
 -14.94730161  0.00000000 36.89506331
 -12.17891724  2.37830226 35.95644868
  -6.73858621  2.37830226 25.65897835
 -19.01082956  0.00000000 35.98373926
 -14.25890007  2.37830226 31.29066612
 -15.04373930  0.00000000 28.47482223
 -10.29180980  2.37830226 23.78174909
 -12.68922161  2.37830226 36.92235389
 -17.02728443  0.00000000 32.22928074
  -8.72213134  2.37830226 29.41343686
  -9.50697057  0.00000000 26.59759297
 -13.47406084  0.00000000 34.10651000
 -10.70567647  2.37830226 33.16789537
 -11.49051570  0.00000000 30.35205149
 -13.06019416  0.00000000 24.72036372
 -15.45760597  0.00000000 37.86096852
 -16.24244520  2.37830226 35.04512463
 -12.27535493  2.37830226 27.53620760
 -17.95868858  0.00000000 33.99224454
 -15.19030422  2.37830226 33.05362991
  -9.65353550  2.37830226 31.17640066
  -7.66999036  2.37830226 27.42194214
 -13.20675909  2.37830226 29.29917140
 -15.97514345  0.00000000 30.23778603
 -14.40546499  0.00000000 35.86947380
 -10.43837472  0.00000000 28.36055677
 -11.22321395  2.37830226 25.54471289
 -13.99159832  0.00000000 26.48332751
  -5.68644523  2.37830226 23.66748363
  -8.45482959  0.00000000 24.60609826
  -9.23966882  2.37830226 21.79025437
 -12.00805318  0.00000000 22.72886900
 -12.42191986  0.00000000 32.11501529
 -11.63708063  2.37830226 34.93085917
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  151015
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  150973
 k-point   3 :   0.4000 0.0000-0.0000  plane waves:  151037
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  150899
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  150942
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  150969
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  150852
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  150778
 k-point   9 :   0.4000 0.4000-0.0000  plane waves:  150771

 maximum and minimum number of plane-waves per node :     37857    37662

 maximum number of plane-waves:    151037
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   11   IZMAX=  157
   IXMIN=  -22   IYMIN=  -12   IZMIN= -157


 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   460841. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      94288. kBytes
   fftplans  :      68472. kBytes
   grid      :     120846. kBytes
   one-center:         36. kBytes
   wavefun   :     147199. kBytes
 
     INWAV:  cpu time      7.0814: real time      7.1240
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 23   NGZ =315
  (NGX  =180   NGY  = 96   NGZ  =***)
  gives a total of 326025 points

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


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


 Maximum index for augmentation-charges         1210 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.131
 Maximum number of real-space cells 4x 7x 1
 Maximum number of reciprocal cells 2x 1x11

    FEWALD:  cpu time      0.0023: real time      0.0023


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




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


    POTLOK:  cpu time      0.9992: real time      1.0048
    SETDIJ:  cpu time      0.0049: real time      0.0050
     EDDAV:  cpu time     54.5807: real time     55.0308
 BZINTS: Fermi energy:   -5.147859;  160.000000 electrons
         Band energy:-0.204790E+04;  BLOECHL correction:   -0.005091
       DOS:  cpu time      0.0120: real time      0.0121
    CHARGE:  cpu time      2.6943: real time      2.7125
    MIXING:  cpu time      0.0375: real time      0.0377
    --------------------------------------------
      LOOP:  cpu time     58.3286: real time     58.8030

 eigenvalue-minimisations  :  2312
 total energy-change (2. order) :-0.3135919E+03  (-0.1465106E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6570140 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.032352      0.000000     -1.954039 electrons x Angstroem
 Tr[quadrupol]     -1663.144440

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.218726 eV
 added-field ion interaction         28.758146 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66436E-01    rms(broyden)= 0.66436E-01
  rms(prec ) = 0.83113E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.84908400
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.13059423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97545177
  PAW double counting   =     14376.28340706   -14409.36690841
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2047.90461664
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59185869 eV

  energy without entropy =     -313.59185869  energy(sigma->0) =     -313.59185869


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




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


    POTLOK:  cpu time      1.0083: real time      1.0148
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     59.5771: real time     60.0650
 BZINTS: Fermi energy:   -4.939648;  160.000000 electrons
         Band energy:-0.204643E+04;  BLOECHL correction:   -0.006785
       DOS:  cpu time      0.0117: real time      0.0118
    CHARGE:  cpu time      2.6876: real time      2.7061
    MIXING:  cpu time      0.0383: real time      0.0385
    --------------------------------------------
      LOOP:  cpu time     63.3268: real time     63.8399

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.6167009E+00  (-0.2393020E-01)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5429474 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.046935      0.000000     -1.981642 electrons x Angstroem
 Tr[quadrupol]     -1663.246723

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.224949 eV
 added-field ion interaction         29.164384 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87078E+00    rms(broyden)= 0.87077E+00
  rms(prec ) = 0.10529E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0631
  0.0631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.24909898
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139004.73284604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.09879538
  PAW double counting   =     14384.12242289   -14417.21491564
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2046.43343287
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.20855954 eV

  energy without entropy =     -314.20855954  energy(sigma->0) =     -314.20855954


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




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


    POTLOK:  cpu time      1.0104: real time      1.0220
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     56.0932: real time     56.5783
 BZINTS: Fermi energy:   -5.135712;  160.000000 electrons
         Band energy:-0.204748E+04;  BLOECHL correction:   -0.004612
       DOS:  cpu time      0.0127: real time      0.0127
    CHARGE:  cpu time      2.6912: real time      2.7095
    MIXING:  cpu time      0.0364: real time      0.0374
    --------------------------------------------
      LOOP:  cpu time     59.8477: real time     60.3637

 eigenvalue-minimisations  :  2364
 total energy-change (2. order) : 0.5759522E+00  (-0.3971060E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6022597 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.035240      0.000000     -1.959505 electrons x Angstroem
 Tr[quadrupol]     -1663.171333

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219951 eV
 added-field ion interaction         28.838588 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34024E+00    rms(broyden)= 0.34024E+00
  rms(prec ) = 0.41599E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0768
  0.0768  0.0768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.92830139
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.69163314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.99621925
  PAW double counting   =     14377.99995343   -14411.08513970
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2047.48262634
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.63260735 eV

  energy without entropy =     -313.63260735  energy(sigma->0) =     -313.63260735


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




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


    POTLOK:  cpu time      1.0004: real time      1.0071
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     58.9397: real time     59.4437
 BZINTS: Fermi energy:   -5.144249;  160.000000 electrons
         Band energy:-0.204798E+04;  BLOECHL correction:   -0.003908
       DOS:  cpu time      0.0121: real time      0.0122
    CHARGE:  cpu time      2.6938: real time      2.7134
    MIXING:  cpu time      0.0378: real time      0.0380
    --------------------------------------------
      LOOP:  cpu time     62.6876: real time     63.2181

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) : 0.4063473E-01  (-0.1009484E-01)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6419591 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033051      0.000000     -1.955361 electrons x Angstroem
 Tr[quadrupol]     -1663.145324

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219022 eV
 added-field ion interaction         28.777605 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10075E+00    rms(broyden)= 0.10074E+00
  rms(prec ) = 0.11299E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0982
  0.1140  0.0903  0.0903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.86824727
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.07779706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97407643
  PAW double counting   =     14376.52772092   -14409.61111092
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2047.97542702
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59197262 eV

  energy without entropy =     -313.59197262  energy(sigma->0) =     -313.59197262


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




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


    POTLOK:  cpu time      0.9925: real time      0.9986
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     50.9562: real time     51.3617
 BZINTS: Fermi energy:   -5.144790;  160.000000 electrons
         Band energy:-0.204791E+04;  BLOECHL correction:   -0.004100
       DOS:  cpu time      0.0138: real time      0.0138
    CHARGE:  cpu time      2.6814: real time      2.6990
    MIXING:  cpu time      0.0387: real time      0.0389
    --------------------------------------------
      LOOP:  cpu time     54.6861: real time     55.1157

 eigenvalue-minimisations  :  2076
 total energy-change (2. order) : 0.1429667E-02  (-0.2067463E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6451782 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.032945      0.000000     -1.955160 electrons x Angstroem
 Tr[quadrupol]     -1663.146794

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.218977 eV
 added-field ion interaction         28.774648 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45047E-01    rms(broyden)= 0.45046E-01
  rms(prec ) = 0.52251E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1474
  0.2147  0.2147  0.0800  0.0800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.86533536
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.13583832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97430980
  PAW double counting   =     14376.54880930   -14409.63261142
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2047.91286543
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59054296 eV

  energy without entropy =     -313.59054296  energy(sigma->0) =     -313.59054296


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




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


    POTLOK:  cpu time      0.9955: real time      1.0014
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     61.4342: real time     61.9693
 BZINTS: Fermi energy:   -5.142647;  160.000000 electrons
         Band energy:-0.204779E+04;  BLOECHL correction:   -0.004434
       DOS:  cpu time      0.0122: real time      0.0122
    CHARGE:  cpu time      2.6931: real time      2.7139
    MIXING:  cpu time      0.0397: real time      0.0399
    --------------------------------------------
      LOOP:  cpu time     65.1783: real time     65.7405

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) :-0.9688341E-04  (-0.3046314E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6514420 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033008      0.000000     -1.955280 electrons x Angstroem
 Tr[quadrupol]     -1663.150045

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219004 eV
 added-field ion interaction         28.776414 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26747E-01    rms(broyden)= 0.26745E-01
  rms(prec ) = 0.33281E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2688
  0.6949  0.2442  0.2442  0.0805  0.0805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.86707382
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.26522813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97813162
  PAW double counting   =     14376.64937078   -14409.73369233
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2047.78861336
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59063984 eV

  energy without entropy =     -313.59063984  energy(sigma->0) =     -313.59063984


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




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


    POTLOK:  cpu time      0.9937: real time      0.9993
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     51.6212: real time     52.0859
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.145229;  159.958899 electrons
         Band energy:-0.204767E+04;  BLOECHL correction:   -0.004301
       DOS:  cpu time      0.0091: real time      0.0092
    CHARGE:  cpu time      2.6958: real time      2.7145
    MIXING:  cpu time      0.0388: real time      0.0392
    --------------------------------------------
      LOOP:  cpu time     55.3624: real time     55.8518

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) : 0.6930517E-05  (-0.2847923E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6440092 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033135      0.000000     -1.955520 electrons x Angstroem
 Tr[quadrupol]     -1663.149190

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219058 eV
 added-field ion interaction         28.779948 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45278E-01    rms(broyden)= 0.45277E-01
  rms(prec ) = 0.54480E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3753
  1.0355  0.6501  0.0803  0.0803  0.2029  0.2029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.87055410
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.17486573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97411640
  PAW double counting   =     14376.46270264   -14409.54652551
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2047.87893257
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59063291 eV

  energy without entropy =     -313.59063291  energy(sigma->0) =     -313.59063291


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




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


    POTLOK:  cpu time      0.9902: real time      0.9965
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     49.6982: real time     50.1236
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.145319;  159.959460 electrons
         Band energy:-0.204764E+04;  BLOECHL correction:   -0.004359
       DOS:  cpu time      0.0091: real time      0.0092
    CHARGE:  cpu time      2.6950: real time      2.7121
    MIXING:  cpu time      0.0406: real time      0.0408
    --------------------------------------------
      LOOP:  cpu time     53.4368: real time     53.8858

 eigenvalue-minimisations  :  2036
 total energy-change (2. order) : 0.1520296E-03  (-0.2544319E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6470417 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033200      0.000000     -1.955644 electrons x Angstroem
 Tr[quadrupol]     -1663.150570

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219085 eV
 added-field ion interaction         28.781763 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17764E-01    rms(broyden)= 0.17764E-01
  rms(prec ) = 0.20688E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5552
  2.0683  0.8092  0.4331  0.0803  0.0803  0.2075  0.2075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.87234148
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.21024972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97458625
  PAW double counting   =     14376.40505489   -14409.48890328
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2047.84562826
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59048088 eV

  energy without entropy =     -313.59048088  energy(sigma->0) =     -313.59048088


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




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


    POTLOK:  cpu time      0.9919: real time      0.9983
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     52.9728: real time     53.3989
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.144918;  160.068514 electrons
         Band energy:-0.204814E+04;  BLOECHL correction:   -0.004223
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      2.7129: real time      2.7336
    MIXING:  cpu time      0.0378: real time      0.0423
    --------------------------------------------
      LOOP:  cpu time     56.7280: real time     57.1858

 eigenvalue-minimisations  :  2176
 total energy-change (2. order) : 0.1408627E-03  (-0.5997290E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6461955 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033376      0.000000     -1.955976 electrons x Angstroem
 Tr[quadrupol]     -1663.153304

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219160 eV
 added-field ion interaction         28.786662 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20210E-01    rms(broyden)= 0.20210E-01
  rms(prec ) = 0.24610E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5975
  1.5837  1.5837  0.5189  0.5189  0.0803  0.0803  0.2072  0.2072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.87716616
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.27007044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97500912
  PAW double counting   =     14376.34047161   -14409.42446795
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2047.79076629
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59034002 eV

  energy without entropy =     -313.59034002  energy(sigma->0) =     -313.59034002


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




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


    POTLOK:  cpu time      0.9892: real time      0.9968
    SETDIJ:  cpu time      0.0040: real time      0.0042
     EDDAV:  cpu time     54.7035: real time     55.1813
 BZINTS: Fermi energy:   -5.144931;  160.000000 electrons
         Band energy:-0.204777E+04;  BLOECHL correction:   -0.004417
       DOS:  cpu time      0.0119: real time      0.0119
    CHARGE:  cpu time      2.7023: real time      2.7193
    MIXING:  cpu time      0.0412: real time      0.0414
    --------------------------------------------
      LOOP:  cpu time     58.4520: real time     58.9550

 eigenvalue-minimisations  :  2312
 total energy-change (2. order) :-0.1545414E-03  (-0.9127555E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6505351 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033419      0.000000     -1.956057 electrons x Angstroem
 Tr[quadrupol]     -1663.154582

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219178 eV
 added-field ion interaction         28.787851 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20410E-01    rms(broyden)= 0.20409E-01
  rms(prec ) = 0.24979E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6125
  1.6473  1.6473  0.6444  0.6444  0.0803  0.0803  0.2078  0.2078  0.3529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.87833742
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.29639430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97480820
  PAW double counting   =     14376.26888159   -14409.35286537
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2047.76557986
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59049456 eV

  energy without entropy =     -313.59049456  energy(sigma->0) =     -313.59049456


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




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


    POTLOK:  cpu time      0.9920: real time      0.9978
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     47.9750: real time     48.3644
 BZINTS: Fermi energy:   -5.145411;  160.000000 electrons
         Band energy:-0.204777E+04;  BLOECHL correction:   -0.004355
       DOS:  cpu time      0.0117: real time      0.0117
    CHARGE:  cpu time      2.7107: real time      2.7286
    MIXING:  cpu time      0.0428: real time      0.0431
    --------------------------------------------
      LOOP:  cpu time     51.7362: real time     52.1496

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.3807267E-04  (-0.7678350E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6492382 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033493      0.000000     -1.956197 electrons x Angstroem
 Tr[quadrupol]     -1663.154994

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219209 eV
 added-field ion interaction         28.789907 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83238E-02    rms(broyden)= 0.83238E-02
  rms(prec ) = 0.10092E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7247
  2.7440  1.1651  1.1651  0.5957  0.5957  0.4053  0.0803  0.0803  0.2076  0.2076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.88036214
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.29208501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97395099
  PAW double counting   =     14376.19610855   -14409.28008061
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2047.77103031
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59045649 eV

  energy without entropy =     -313.59045649  energy(sigma->0) =     -313.59045649


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




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


    POTLOK:  cpu time      0.9914: real time      0.9971
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     45.2914: real time     45.6871
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.145548;  160.079126 electrons
         Band energy:-0.204818E+04;  BLOECHL correction:   -0.004195
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      2.7054: real time      2.7262
    MIXING:  cpu time      0.0428: real time      0.0430
    --------------------------------------------
      LOOP:  cpu time     49.0438: real time     49.4663

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.9086821E-04  (-0.3422736E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6443548 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033554      0.000000     -1.956313 electrons x Angstroem
 Tr[quadrupol]     -1663.155382

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219235 eV
 added-field ion interaction         28.791617 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34939E-01    rms(broyden)= 0.34938E-01
  rms(prec ) = 0.43083E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6893
  2.6251  1.2308  1.2308  0.5157  0.5157  0.4444  0.4444  0.0803  0.0803  0.2075
  0.2075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.88204593
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.29576445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97337481
  PAW double counting   =     14376.13542443   -14409.21942568
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2047.76833841
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59036562 eV

  energy without entropy =     -313.59036562  energy(sigma->0) =     -313.59036562


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




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


    POTLOK:  cpu time      0.9897: real time      0.9957
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     46.3721: real time     46.7498
 BZINTS: Fermi energy:   -5.145390;  160.000000 electrons
         Band energy:-0.204777E+04;  BLOECHL correction:   -0.004390
       DOS:  cpu time      0.0121: real time      0.0121
    CHARGE:  cpu time      2.6974: real time      2.7178
    MIXING:  cpu time      0.0443: real time      0.0446
    --------------------------------------------
      LOOP:  cpu time     50.1194: real time     50.5238

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.1153991E-03  (-0.1565357E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6505351 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033469      0.000000     -1.956152 electrons x Angstroem
 Tr[quadrupol]     -1663.154812

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219199 eV
 added-field ion interaction         28.789249 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19468E-01    rms(broyden)= 0.19467E-01
  rms(prec ) = 0.23897E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6966
  1.8709  1.8709  0.9843  0.9843  0.0803  0.0803  0.2075  0.2075  0.5116  0.5116
  0.5250  0.5250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.87971369
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.29094537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97334444
  PAW double counting   =     14376.12272274   -14409.20665682
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2047.77097745
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59048102 eV

  energy without entropy =     -313.59048102  energy(sigma->0) =     -313.59048102


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




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


    POTLOK:  cpu time      0.9877: real time      0.9942
    SETDIJ:  cpu time      0.0037: real time      0.0038
     EDDAV:  cpu time     43.1466: real time     43.5105
 BZINTS: Fermi energy:   -5.145621;  160.000000 electrons
         Band energy:-0.204777E+04;  BLOECHL correction:   -0.004347
       DOS:  cpu time      0.0121: real time      0.0122
    CHARGE:  cpu time      2.7126: real time      2.7303
    MIXING:  cpu time      0.0463: real time      0.0465
    --------------------------------------------
      LOOP:  cpu time     46.9090: real time     47.2976

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.2221263E-04  (-0.1858097E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6500530 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033507      0.000000     -1.956225 electrons x Angstroem
 Tr[quadrupol]     -1663.154759

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219216 eV
 added-field ion interaction         28.790320 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14842E-01    rms(broyden)= 0.14842E-01
  rms(prec ) = 0.18247E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7471
  2.2513  1.4302  1.4302  1.1487  0.7329  0.6327  0.5149  0.5149  0.4809  0.0803
  0.0803  0.2076  0.2076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.88076828
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.29065228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97294400
  PAW double counting   =     14376.08122956   -14409.16519218
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2047.77187394
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59045880 eV

  energy without entropy =     -313.59045880  energy(sigma->0) =     -313.59045880


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




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


    POTLOK:  cpu time      0.9885: real time      0.9945
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     40.0717: real time     40.3904
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.145795;  160.075143 electrons
         Band energy:-0.204816E+04;  BLOECHL correction:   -0.004177
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      2.6951: real time      2.7124
    MIXING:  cpu time      0.0468: real time      0.0470
    --------------------------------------------
      LOOP:  cpu time     43.8142: real time     44.1564

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.1030354E-03  (-0.3717866E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6448081 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033556      0.000000     -1.956318 electrons x Angstroem
 Tr[quadrupol]     -1663.154659

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219237 eV
 added-field ion interaction         28.791687 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31696E-01    rms(broyden)= 0.31695E-01
  rms(prec ) = 0.38989E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7851
  2.2375  2.2375  1.3245  1.3245  0.6895  0.6895  0.4634  0.4634  0.0803  0.0803
  0.2076  0.2076  0.5315  0.4545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.88211461
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.29230079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97261372
  PAW double counting   =     14376.05084771   -14409.13484939
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2047.77109939
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59035577 eV

  energy without entropy =     -313.59035577  energy(sigma->0) =     -313.59035577


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




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


    POTLOK:  cpu time      0.9902: real time      0.9959
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     43.3793: real time     43.7643
 BZINTS: Fermi energy:   -5.145719;  160.000000 electrons
         Band energy:-0.204777E+04;  BLOECHL correction:   -0.004355
       DOS:  cpu time      0.0119: real time      0.0119
    CHARGE:  cpu time      2.7041: real time      2.7218
    MIXING:  cpu time      0.0492: real time      0.0495
    --------------------------------------------
      LOOP:  cpu time     47.1396: real time     47.5484

 eigenvalue-minimisations  :  1684
 total energy-change (2. order) :-0.1081067E-03  (-0.8899903E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6503089 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033499      0.000000     -1.956209 electrons x Angstroem
 Tr[quadrupol]     -1663.154206

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219212 eV
 added-field ion interaction         28.790079 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17053E-01    rms(broyden)= 0.17052E-01
  rms(prec ) = 0.20971E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8266
  2.4828  2.4828  1.5918  1.0184  0.8752  0.8752  0.4625  0.4625  0.0803  0.0803
  0.2076  0.2076  0.5585  0.5585  0.4551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.88053123
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.29109362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97265917
  PAW double counting   =     14376.04863344   -14409.13259771
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2047.77091414
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59046387 eV

  energy without entropy =     -313.59046387  energy(sigma->0) =     -313.59046387


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




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


    POTLOK:  cpu time      0.9927: real time      0.9999
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     41.1142: real time     41.4404
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.145850;  160.078835 electrons
         Band energy:-0.204818E+04;  BLOECHL correction:   -0.004180
       DOS:  cpu time      0.0094: real time      0.0094
    CHARGE:  cpu time      2.6931: real time      2.7119
    MIXING:  cpu time      0.0504: real time      0.0507
    --------------------------------------------
      LOOP:  cpu time     44.8635: real time     45.2161

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.1329221E-03  (-0.1286145E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6472338 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033538      0.000000     -1.956282 electrons x Angstroem
 Tr[quadrupol]     -1663.153922

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219229 eV
 added-field ion interaction         28.791163 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10405E-01    rms(broyden)= 0.10405E-01
  rms(prec ) = 0.12766E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8236
  2.6221  2.6221  1.2937  1.2937  0.9078  0.9078  0.6411  0.6411  0.4594  0.4594
  0.4590  0.0803  0.0803  0.2076  0.2076  0.2955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.88159851
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.29131164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97243110
  PAW double counting   =     14376.03250965   -14409.11651035
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2047.77136598
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59033095 eV

  energy without entropy =     -313.59033095  energy(sigma->0) =     -313.59033095


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




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


    POTLOK:  cpu time      0.9894: real time      0.9951
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     39.9321: real time     40.2631
 BZINTS: Fermi energy:   -5.145920;  160.000000 electrons
         Band energy:-0.204777E+04;  BLOECHL correction:   -0.004318
       DOS:  cpu time      0.0119: real time      0.0120
    CHARGE:  cpu time      2.6960: real time      2.7133
    MIXING:  cpu time      0.0510: real time      0.0513
    --------------------------------------------
      LOOP:  cpu time     43.6847: real time     44.0392

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.1201334E-03  (-0.5643304E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6494622 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033527      0.000000     -1.956263 electrons x Angstroem
 Tr[quadrupol]     -1663.153678

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219224 eV
 added-field ion interaction         28.790874 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94120E-02    rms(broyden)= 0.94119E-02
  rms(prec ) = 0.11585E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9035
  3.8764  1.9928  1.9928  1.1333  1.1333  0.8114  0.8114  0.4631  0.4631  0.0803
  0.0803  0.2076  0.2076  0.6279  0.6279  0.4628  0.3871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.88131381
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.29270304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97236443
  PAW double counting   =     14376.02503520   -14409.10902782
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2047.76975143
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59045109 eV

  energy without entropy =     -313.59045109  energy(sigma->0) =     -313.59045109


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




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


    POTLOK:  cpu time      0.9899: real time      0.9959
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     38.7244: real time     39.0795
 BZINTS: Fermi energy:   -5.145898;  160.000000 electrons
         Band energy:-0.204777E+04;  BLOECHL correction:   -0.004297
       DOS:  cpu time      0.0122: real time      0.0122
    CHARGE:  cpu time      2.7101: real time      2.7325
    MIXING:  cpu time      0.0532: real time      0.0535
    --------------------------------------------
      LOOP:  cpu time     42.4936: real time     42.8774

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.1840928E-05  (-0.4158062E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6479130 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033542      0.000000     -1.956290 electrons x Angstroem
 Tr[quadrupol]     -1663.153450

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219230 eV
 added-field ion interaction         28.791280 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41823E-02    rms(broyden)= 0.41822E-02
  rms(prec ) = 0.51431E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8668
  3.6206  2.0409  2.0409  1.0753  1.0753  0.8069  0.8069  0.6803  0.0803  0.0803
  0.2076  0.2076  0.5102  0.5102  0.4738  0.4738  0.4682  0.4438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.88171428
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.29484305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97235286
  PAW double counting   =     14376.02573968   -14409.10974670
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2047.76798776
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59045293 eV

  energy without entropy =     -313.59045293  energy(sigma->0) =     -313.59045293


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




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


    POTLOK:  cpu time      0.9881: real time      0.9953
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     36.3528: real time     36.6511
 BZINTS: Fermi energy:   -5.145883;  160.000000 electrons
         Band energy:-0.204777E+04;  BLOECHL correction:   -0.004302
       DOS:  cpu time      0.0118: real time      0.0119
    CHARGE:  cpu time      2.6879: real time      2.7067
    MIXING:  cpu time      0.0549: real time      0.0552
    --------------------------------------------
      LOOP:  cpu time     40.0991: real time     40.4238

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) : 0.1753166E-05  (-0.1894188E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6489061 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033532      0.000000     -1.956271 electrons x Angstroem
 Tr[quadrupol]     -1663.153169

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219226 eV
 added-field ion interaction         28.790992 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45559E-02    rms(broyden)= 0.45558E-02
  rms(prec ) = 0.56010E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9049
  3.7151  2.1101  1.8986  1.8986  0.8079  0.8079  0.8004  0.8004  0.6963  0.6963
  0.4640  0.4640  0.0803  0.0803  0.2076  0.2076  0.5054  0.5054  0.4462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.88143084
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.29410810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97235827
  PAW double counting   =     14376.02738826   -14409.11138755
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2047.76845066
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59045117 eV

  energy without entropy =     -313.59045117  energy(sigma->0) =     -313.59045117


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




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


    POTLOK:  cpu time      0.9872: real time      0.9937
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     38.7523: real time     39.0843
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.145938;  159.998504 electrons
         Band energy:-0.204776E+04;  BLOECHL correction:   -0.004289
       DOS:  cpu time      0.0093: real time      0.0094
    CHARGE:  cpu time      2.7096: real time      2.7301
    MIXING:  cpu time      0.0577: real time      0.0581
    --------------------------------------------
      LOOP:  cpu time     42.5197: real time     42.8794

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.4426771E-05  (-0.3372917E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6473548 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033539      0.000000     -1.956284 electrons x Angstroem
 Tr[quadrupol]     -1663.152805

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219229 eV
 added-field ion interaction         28.791190 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91557E-02    rms(broyden)= 0.91556E-02
  rms(prec ) = 0.11261E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9376
  4.1254  1.9607  1.9607  1.7688  1.1185  1.1185  0.9131  0.8703  0.8703  0.6130
  0.6130  0.4635  0.4635  0.0803  0.0803  0.2076  0.2076  0.4445  0.4445  0.4283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.88162550
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.29420801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97229026
  PAW double counting   =     14376.02359854   -14409.10760723
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2047.76847243
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59045560 eV

  energy without entropy =     -313.59045560  energy(sigma->0) =     -313.59045560


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




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


    POTLOK:  cpu time      0.9892: real time      0.9970
    SETDIJ:  cpu time      0.0038: real time      0.0039
     EDDAV:  cpu time     36.8435: real time     37.1671
 BZINTS: Fermi energy:   -5.145942;  160.000000 electrons
         Band energy:-0.204777E+04;  BLOECHL correction:   -0.004296
       DOS:  cpu time      0.0131: real time      0.0131
    CHARGE:  cpu time      2.6878: real time      2.7064
    MIXING:  cpu time      0.0623: real time      0.0627
    --------------------------------------------
      LOOP:  cpu time     40.5998: real time     40.9502

 eigenvalue-minimisations  :  1308
 total energy-change (2. order) : 0.5258395E-05  (-0.3388055E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6487869 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033526      0.000000     -1.956261 electrons x Angstroem
 Tr[quadrupol]     -1663.152388

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219224 eV
 added-field ion interaction         28.790850 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34625E-02    rms(broyden)= 0.34623E-02
  rms(prec ) = 0.42629E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9810
  4.5347  2.6765  1.9107  1.9107  1.0910  1.0910  0.9199  0.9199  0.7629  0.7629
  0.6045  0.6045  0.4639  0.4639  0.0803  0.0803  0.2076  0.2076  0.4501  0.4501
  0.4092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.88129060
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.29347335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97227799
  PAW double counting   =     14376.02337269   -14409.10737480
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2047.76886123
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59045034 eV

  energy without entropy =     -313.59045034  energy(sigma->0) =     -313.59045034


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




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


    POTLOK:  cpu time      0.9870: real time      0.9933
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     35.9962: real time     36.2890
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.146002;  159.998534 electrons
         Band energy:-0.204776E+04;  BLOECHL correction:   -0.004289
       DOS:  cpu time      0.0093: real time      0.0093
    CHARGE:  cpu time      2.7183: real time      2.7364
    MIXING:  cpu time      0.0608: real time      0.0611
    --------------------------------------------
      LOOP:  cpu time     39.7753: real time     40.0929

 eigenvalue-minimisations  :  1276
 total energy-change (2. order) :-0.3216363E-05  (-0.1764652E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6476874 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033528      0.000000     -1.956264 electrons x Angstroem
 Tr[quadrupol]     -1663.151970

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219224 eV
 added-field ion interaction         28.790891 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62872E-02    rms(broyden)= 0.62871E-02
  rms(prec ) = 0.77243E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0187
  5.2191  2.7506  1.9232  1.9232  1.1841  1.1841  1.0292  1.0292  0.7792  0.7792
  0.6434  0.6434  0.4639  0.4639  0.0803  0.0803  0.2076  0.2076  0.5535  0.4649
  0.4554  0.3465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.88133109
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.29249597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97222611
  PAW double counting   =     14376.02057386   -14409.10457936
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2047.76982704
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59045356 eV

  energy without entropy =     -313.59045356  energy(sigma->0) =     -313.59045356


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




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


    POTLOK:  cpu time      0.9886: real time      0.9945
    SETDIJ:  cpu time      0.0037: real time      0.0038
     EDDAV:  cpu time     36.0516: real time     36.3822
 BZINTS: Fermi energy:   -5.146008;  160.000000 electrons
         Band energy:-0.204777E+04;  BLOECHL correction:   -0.004294
       DOS:  cpu time      0.0134: real time      0.0135
    CHARGE:  cpu time      2.7068: real time      2.7258
    MIXING:  cpu time      0.0664: real time      0.0668
    --------------------------------------------
      LOOP:  cpu time     39.8305: real time     40.1865

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.3737799E-05  (-0.1552207E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6486658 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033519      0.000000     -1.956247 electrons x Angstroem
 Tr[quadrupol]     -1663.151553

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219221 eV
 added-field ion interaction         28.790637 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23749E-02    rms(broyden)= 0.23748E-02
  rms(prec ) = 0.29278E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0790
  6.0324  3.0406  1.6235  1.6235  1.5975  1.5975  1.0757  1.0757  0.8445  0.8445
  0.0803  0.0803  0.4641  0.4641  0.2076  0.2076  0.6671  0.6671  0.6747  0.6747
  0.4497  0.4497  0.3741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.88108078
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.29208684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97222411
  PAW double counting   =     14376.01967706   -14409.10367875
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2047.76998393
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59044982 eV

  energy without entropy =     -313.59044982  energy(sigma->0) =     -313.59044982


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




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


    POTLOK:  cpu time      0.9878: real time      0.9936
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     36.3457: real time     36.6876
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.146041;  160.079809 electrons
         Band energy:-0.204818E+04;  BLOECHL correction:   -0.004168
       DOS:  cpu time      0.0093: real time      0.0094
    CHARGE:  cpu time      2.7117: real time      2.7331
    MIXING:  cpu time      0.0684: real time      0.0688
    --------------------------------------------
      LOOP:  cpu time     40.1267: real time     40.4964

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) : 0.1220466E-03  (-0.4603878E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6475230 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033517      0.000000     -1.956242 electrons x Angstroem
 Tr[quadrupol]     -1663.151119

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219220 eV
 added-field ion interaction         28.790576 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78358E-02    rms(broyden)= 0.78357E-02
  rms(prec ) = 0.96102E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0337
  6.0535  3.0137  1.6171  1.6171  1.6003  1.6003  1.0750  1.0750  0.8454  0.8454
  0.6659  0.6659  0.4641  0.4641  0.0803  0.0803  0.2076  0.2076  0.6904  0.6576
  0.4493  0.4493  0.3741  0.0087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.88102061
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.29101793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97219823
  PAW double counting   =     14376.01796447   -14409.10196702
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2047.77084391
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59032777 eV

  energy without entropy =     -313.59032777  energy(sigma->0) =     -313.59032777


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




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


    POTLOK:  cpu time      0.9869: real time      0.9928
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     35.9578: real time     36.2697
 BZINTS: Fermi energy:   -5.146075;  160.000000 electrons
         Band energy:-0.204777E+04;  BLOECHL correction:   -0.004301
       DOS:  cpu time      0.0120: real time      0.0120
    CHARGE:  cpu time      2.6924: real time      2.7097
    MIXING:  cpu time      0.0723: real time      0.0727
    --------------------------------------------
      LOOP:  cpu time     39.7251: real time     40.0608

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) :-0.1207221E-03  (-0.1495864E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6490543 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033508      0.000000     -1.956226 electrons x Angstroem
 Tr[quadrupol]     -1663.150945

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219216 eV
 added-field ion interaction         28.790338 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57739E-02    rms(broyden)= 0.57738E-02
  rms(prec ) = 0.71116E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0210
  6.1332  2.4344  2.2672  1.6115  1.6115  1.2975  1.2975  0.9034  0.9034  0.8193
  0.8193  0.7334  0.5944  0.5944  0.4638  0.4638  0.0803  0.0803  0.2076  0.2076
  0.4595  0.4595  0.3748  0.3542  0.3542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.88078648
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.29064663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97218461
  PAW double counting   =     14376.01566328   -14409.09966027
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2047.77109372
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59044850 eV

  energy without entropy =     -313.59044850  energy(sigma->0) =     -313.59044850


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




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


    POTLOK:  cpu time      0.9872: real time      0.9930
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     35.9833: real time     36.2987
 BZINTS: Fermi energy:   -5.146080;  160.000000 electrons
         Band energy:-0.204777E+04;  BLOECHL correction:   -0.004294
       DOS:  cpu time      0.0119: real time      0.0120
    --------------------------------------------
      LOOP:  cpu time     36.9861: real time     37.3074

 eigenvalue-minimisations  :  1276
 total energy-change (2. order) :-0.5977017E-06  (-0.6237556E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6490543 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033509      0.000000     -1.956229 electrons x Angstroem
 Tr[quadrupol]     -1663.150541

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219217 eV
 added-field ion interaction         28.790376 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.88082411
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.29082051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97219108
  PAW double counting   =     14376.01541337   -14409.09941725
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2047.77095766
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59044909 eV

  energy without entropy =     -313.59044909  energy(sigma->0) =     -313.59044909


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




 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 -63.3376       2 -60.9183       3 -62.8385       4 -60.3562       5 -58.6795
       6 -59.1860       7 -57.3274       8 -59.7759       9 -58.2243      10 -57.0089
      11 -61.9330      12 -61.4565      13 -56.9787      14 -56.8584      15 -63.6518
      16 -63.6617      17 -41.0756      18 -47.6113      19 -44.5767      20 -42.8844
      21 -40.7072      22 -47.8679      23 -45.1445      24 -43.4154      25 -41.6432
      26 -46.0688      27 -45.6560      28 -43.9848      29 -40.9396      30 -47.9037
      31 -47.1520      32 -42.3956      33 -76.8202      34 -76.2977      35 -75.0389
      36 -72.7672      37 -73.9326      38 -74.4971      39 -77.1514      40 -73.3551
      41 -71.8058      42 -72.2633      43 -70.4590      44 -70.9251      45 -70.5509
      46 -70.6042      47 -75.5252      48 -77.1376
 
 
 
 E-fermi :  -5.1461     XC(G=0):  -2.2570     alpha+bet : -1.2173

 Fermi energy:        -5.1460802636

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.3745      2.00000
      2     -26.2782      2.00000
      3     -25.9641      2.00000
      4     -25.4216      2.00000
      5     -24.6624      2.00000
      6     -24.1723      2.00000
      7     -23.6289      2.00000
      8     -23.0642      2.00000
      9     -22.4908      2.00000
     10     -21.9000      2.00000
     11     -21.3886      2.00000
     12     -20.9309      2.00000
     13     -20.0625      2.00000
     14     -19.7086      2.00000
     15     -19.6282      2.00000
     16     -19.5432      2.00000
     17     -18.1111      2.00000
     18     -18.0692      2.00000
     19     -17.7937      2.00000
     20     -17.3293      2.00000
     21     -16.5297      2.00000
     22     -16.1072      2.00000
     23     -15.5953      2.00000
     24     -15.0284      2.00000
     25     -14.4413      2.00000
     26     -13.8737      2.00000
     27     -13.3476      2.00000
     28     -12.8623      2.00000
     29     -12.6912      2.00000
     30     -12.5379      2.00000
     31     -12.5275      2.00000
     32     -12.3816      2.00000
     33     -12.2277      2.00000
     34     -12.1908      2.00000
     35     -12.0973      2.00000
     36     -12.0799      2.00000
     37     -11.9110      2.00000
     38     -11.8726      2.00000
     39     -11.5662      2.00000
     40     -11.5168      2.00000
     41     -11.3949      2.00000
     42     -11.3449      2.00000
     43     -11.3149      2.00000
     44     -11.1736      2.00000
     45     -10.8185      2.00000
     46     -10.6437      2.00000
     47     -10.6037      2.00000
     48     -10.3124      2.00000
     49     -10.1299      2.00000
     50     -10.0982      2.00000
     51      -9.7770      2.00000
     52      -9.5898      2.00000
     53      -9.5530      2.00000
     54      -9.2314      2.00000
     55      -9.0244      2.00000
     56      -8.9882      2.00000
     57      -8.6222      2.00000
     58      -8.4526      2.00000
     59      -8.4184      2.00000
     60      -8.0364      2.00000
     61      -7.8656      2.00000
     62      -7.8297      2.00000
     63      -7.5966      2.00000
     64      -7.3547      2.00000
     65      -7.3110      2.00000
     66      -7.1653      2.00000
     67      -6.8715      2.00000
     68      -6.8422      2.00000
     69      -6.1516      2.00000
     70      -6.0486      2.00000
     71      -6.0134      2.00000
     72      -5.7727      2.00000
     73      -5.6602      2.00000
     74      -5.6377      2.00000
     75      -5.3830      2.00000
     76      -5.3723      2.00000
     77      -5.2847      2.00000
     78      -5.2731      2.00000
     79      -5.1800      2.00000
     80      -5.1756      2.00000
     81      -5.1657      1.80284
     82      -4.9980      0.00000
     83      -4.5336      0.00000
     84      -4.4082      0.00000
     85      -4.0989      0.00000
     86      -4.0859      0.00000
     87      -3.8079      0.00000
     88      -3.7832      0.00000
     89      -3.6738      0.00000
     90      -3.4744      0.00000
     91      -3.4342      0.00000
     92      -3.2657      0.00000
     93      -3.1317      0.00000
     94      -2.9976      0.00000
     95      -2.7624      0.00000
     96      -2.5756      0.00000
     97      -2.4805      0.00000
     98      -2.3203      0.00000
     99      -2.2318      0.00000
    100      -2.0978      0.00000
    101      -1.9864      0.00000
    102      -1.9700      0.00000
    103      -1.8120      0.00000
    104      -1.7520      0.00000
    105      -1.7001      0.00000
    106      -1.5252      0.00000
    107      -1.4411      0.00000
    108      -1.4388      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.3742      2.00000
      2     -26.2786      2.00000
      3     -25.9640      2.00000
      4     -25.4215      2.00000
      5     -24.6623      2.00000
      6     -24.1723      2.00000
      7     -23.6289      2.00000
      8     -23.0642      2.00000
      9     -22.4908      2.00000
     10     -21.9000      2.00000
     11     -21.3886      2.00000
     12     -20.9309      2.00000
     13     -20.0625      2.00000
     14     -19.7084      2.00000
     15     -19.6288      2.00000
     16     -19.5428      2.00000
     17     -18.1111      2.00000
     18     -18.0692      2.00000
     19     -17.7937      2.00000
     20     -17.3293      2.00000
     21     -16.5298      2.00000
     22     -16.1072      2.00000
     23     -15.5953      2.00000
     24     -15.0284      2.00000
     25     -14.4412      2.00000
     26     -13.8736      2.00000
     27     -13.3475      2.00000
     28     -12.8623      2.00000
     29     -12.6925      2.00000
     30     -12.5301      2.00000
     31     -12.5208      2.00000
     32     -12.3960      2.00000
     33     -12.2148      2.00000
     34     -12.2075      2.00000
     35     -12.1005      2.00000
     36     -12.0797      2.00000
     37     -11.9005      2.00000
     38     -11.8743      2.00000
     39     -11.5671      2.00000
     40     -11.5168      2.00000
     41     -11.3948      2.00000
     42     -11.3453      2.00000
     43     -11.3145      2.00000
     44     -11.1734      2.00000
     45     -10.8190      2.00000
     46     -10.6437      2.00000
     47     -10.6029      2.00000
     48     -10.3133      2.00000
     49     -10.1303      2.00000
     50     -10.0971      2.00000
     51      -9.7778      2.00000
     52      -9.5894      2.00000
     53      -9.5525      2.00000
     54      -9.2322      2.00000
     55      -9.0243      2.00000
     56      -8.9876      2.00000
     57      -8.6228      2.00000
     58      -8.4525      2.00000
     59      -8.4178      2.00000
     60      -8.0370      2.00000
     61      -7.8657      2.00000
     62      -7.8288      2.00000
     63      -7.5976      2.00000
     64      -7.3545      2.00000
     65      -7.3094      2.00000
     66      -7.1667      2.00000
     67      -6.8712      2.00000
     68      -6.8418      2.00000
     69      -6.1531      2.00000
     70      -6.0473      2.00000
     71      -6.0148      2.00000
     72      -5.7690      2.00000
     73      -5.6610      2.00000
     74      -5.6477      2.00000
     75      -5.3723      2.00000
     76      -5.3664      2.00000
     77      -5.2843      2.00000
     78      -5.2743      2.00000
     79      -5.2107      2.00000
     80      -5.1876      2.00000
     81      -5.1659      1.67646
     82      -4.9323      0.00000
     83      -4.5541      0.00000
     84      -4.4014      0.00000
     85      -4.1132      0.00000
     86      -4.1003      0.00000
     87      -3.8117      0.00000
     88      -3.8027      0.00000
     89      -3.6468      0.00000
     90      -3.4931      0.00000
     91      -3.4218      0.00000
     92      -3.2658      0.00000
     93      -3.1251      0.00000
     94      -2.8556      0.00000
     95      -2.7614      0.00000
     96      -2.6325      0.00000
     97      -2.4802      0.00000
     98      -2.4763      0.00000
     99      -2.3772      0.00000
    100      -2.2458      0.00000
    101      -2.1228      0.00000
    102      -1.9696      0.00000
    103      -1.9433      0.00000
    104      -1.7233      0.00000
    105      -1.6181      0.00000
    106      -1.4410      0.00000
    107      -1.4196      0.00000
    108      -1.2087      0.00000

 k-point     3 :       0.4000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -26.3737      2.00000
      2     -26.2792      2.00000
      3     -25.9639      2.00000
      4     -25.4215      2.00000
      5     -24.6623      2.00000
      6     -24.1723      2.00000
      7     -23.6289      2.00000
      8     -23.0642      2.00000
      9     -22.4908      2.00000
     10     -21.9000      2.00000
     11     -21.3886      2.00000
     12     -20.9309      2.00000
     13     -20.0624      2.00000
     14     -19.7082      2.00000
     15     -19.6297      2.00000
     16     -19.5421      2.00000
     17     -18.1111      2.00000
     18     -18.0692      2.00000
     19     -17.7936      2.00000
     20     -17.3293      2.00000
     21     -16.5300      2.00000
     22     -16.1071      2.00000
     23     -15.5952      2.00000
     24     -15.0283      2.00000
     25     -14.4411      2.00000
     26     -13.8735      2.00000
     27     -13.3474      2.00000
     28     -12.8621      2.00000
     29     -12.6943      2.00000
     30     -12.5148      2.00000
     31     -12.5087      2.00000
     32     -12.4203      2.00000
     33     -12.2340      2.00000
     34     -12.1943      2.00000
     35     -12.1072      2.00000
     36     -12.0795      2.00000
     37     -11.8853      2.00000
     38     -11.8771      2.00000
     39     -11.5687      2.00000
     40     -11.5167      2.00000
     41     -11.3946      2.00000
     42     -11.3459      2.00000
     43     -11.3139      2.00000
     44     -11.1731      2.00000
     45     -10.8199      2.00000
     46     -10.6437      2.00000
     47     -10.6015      2.00000
     48     -10.3147      2.00000
     49     -10.1310      2.00000
     50     -10.0953      2.00000
     51      -9.7791      2.00000
     52      -9.5888      2.00000
     53      -9.5516      2.00000
     54      -9.2335      2.00000
     55      -9.0242      2.00000
     56      -8.9867      2.00000
     57      -8.6238      2.00000
     58      -8.4524      2.00000
     59      -8.4170      2.00000
     60      -8.0380      2.00000
     61      -7.8660      2.00000
     62      -7.8272      2.00000
     63      -7.5992      2.00000
     64      -7.3543      2.00000
     65      -7.3066      2.00000
     66      -7.1690      2.00000
     67      -6.8706      2.00000
     68      -6.8411      2.00000
     69      -6.1554      2.00000
     70      -6.0452      2.00000
     71      -6.0170      2.00000
     72      -5.7630      2.00000
     73      -5.6626      2.00000
     74      -5.6624      2.00000
     75      -5.3725      2.00000
     76      -5.3381      2.00000
     77      -5.2840      2.00000
     78      -5.2759      2.00000
     79      -5.2524      2.00000
     80      -5.2029      2.00000
     81      -5.1663      1.48624
     82      -4.7985      0.00000
     83      -4.6075      0.00000
     84      -4.3890      0.00000
     85      -4.2447      0.00000
     86      -4.1240      0.00000
     87      -3.7999      0.00000
     88      -3.7952      0.00000
     89      -3.5303      0.00000
     90      -3.4195      0.00000
     91      -3.3012      0.00000
     92      -3.2659      0.00000
     93      -3.1597      0.00000
     94      -3.0257      0.00000
     95      -2.8748      0.00000
     96      -2.6906      0.00000
     97      -2.6452      0.00000
     98      -2.4796      0.00000
     99      -2.4408      0.00000
    100      -2.2704      0.00000
    101      -2.1559      0.00000
    102      -1.9714      0.00000
    103      -1.9688      0.00000
    104      -1.7666      0.00000
    105      -1.6621      0.00000
    106      -1.4409      0.00000
    107      -1.3114      0.00000
    108      -1.1947      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.3680      2.00000
      2     -26.2795      2.00000
      3     -25.9627      2.00000
      4     -25.4204      2.00000
      5     -24.6604      2.00000
      6     -24.1707      2.00000
      7     -23.6273      2.00000
      8     -23.0626      2.00000
      9     -22.4892      2.00000
     10     -21.8982      2.00000
     11     -21.3869      2.00000
     12     -20.9296      2.00000
     13     -20.0601      2.00000
     14     -19.7025      2.00000
     15     -19.6309      2.00000
     16     -19.5445      2.00000
     17     -18.1059      2.00000
     18     -18.0661      2.00000
     19     -17.7906      2.00000
     20     -17.3274      2.00000
     21     -16.5279      2.00000
     22     -16.1059      2.00000
     23     -15.5941      2.00000
     24     -15.0273      2.00000
     25     -14.4401      2.00000
     26     -13.8726      2.00000
     27     -13.3466      2.00000
     28     -12.8615      2.00000
     29     -12.7110      2.00000
     30     -12.5725      2.00000
     31     -12.5661      2.00000
     32     -12.4337      2.00000
     33     -12.2386      2.00000
     34     -12.1931      2.00000
     35     -12.1129      2.00000
     36     -12.0794      2.00000
     37     -11.9020      2.00000
     38     -11.8689      2.00000
     39     -11.5720      2.00000
     40     -11.5155      2.00000
     41     -11.3944      2.00000
     42     -11.3450      2.00000
     43     -11.3346      2.00000
     44     -11.1729      2.00000
     45     -10.8263      2.00000
     46     -10.6524      2.00000
     47     -10.6306      2.00000
     48     -10.3199      2.00000
     49     -10.1332      2.00000
     50     -10.1175      2.00000
     51      -9.7840      2.00000
     52      -9.5913      2.00000
     53      -9.5736      2.00000
     54      -9.2386      2.00000
     55      -9.0270      2.00000
     56      -9.0104      2.00000
     57      -8.6291      2.00000
     58      -8.4557      2.00000
     59      -8.4408      2.00000
     60      -8.0442      2.00000
     61      -7.8694      2.00000
     62      -7.8517      2.00000
     63      -7.6048      2.00000
     64      -7.3578      2.00000
     65      -7.3313      2.00000
     66      -7.1728      2.00000
     67      -6.8715      2.00000
     68      -6.8606      2.00000
     69      -6.1674      2.00000
     70      -6.0674      2.00000
     71      -6.0519      2.00000
     72      -5.7911      2.00000
     73      -5.7153      2.00000
     74      -5.5790      2.00000
     75      -5.3970      2.00000
     76      -5.3503      2.00000
     77      -5.2784      2.00000
     78      -5.2669      2.00000
     79      -5.1777      2.00000
     80      -5.1592      2.05273
     81      -5.1297      0.13544
     82      -4.8971      0.00000
     83      -4.5749      0.00000
     84      -4.3363      0.00000
     85      -4.3039      0.00000
     86      -4.0232      0.00000
     87      -3.9733      0.00000
     88      -3.5424      0.00000
     89      -3.4437      0.00000
     90      -3.4179      0.00000
     91      -3.2384      0.00000
     92      -3.2240      0.00000
     93      -2.9310      0.00000
     94      -2.7172      0.00000
     95      -2.6845      0.00000
     96      -2.5896      0.00000
     97      -2.3716      0.00000
     98      -2.1982      0.00000
     99      -2.0954      0.00000
    100      -2.0699      0.00000
    101      -1.9042      0.00000
    102      -1.7400      0.00000
    103      -1.6524      0.00000
    104      -1.5688      0.00000
    105      -1.5483      0.00000
    106      -1.4980      0.00000
    107      -1.2790      0.00000
    108      -1.2127      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.3678      2.00000
      2     -26.2798      2.00000
      3     -25.9627      2.00000
      4     -25.4204      2.00000
      5     -24.6604      2.00000
      6     -24.1707      2.00000
      7     -23.6273      2.00000
      8     -23.0626      2.00000
      9     -22.4892      2.00000
     10     -21.8982      2.00000
     11     -21.3869      2.00000
     12     -20.9295      2.00000
     13     -20.0601      2.00000
     14     -19.7023      2.00000
     15     -19.6314      2.00000
     16     -19.5442      2.00000
     17     -18.1061      2.00000
     18     -18.0662      2.00000
     19     -17.7905      2.00000
     20     -17.3274      2.00000
     21     -16.5280      2.00000
     22     -16.1059      2.00000
     23     -15.5941      2.00000
     24     -15.0273      2.00000
     25     -14.4401      2.00000
     26     -13.8726      2.00000
     27     -13.3465      2.00000
     28     -12.8614      2.00000
     29     -12.7079      2.00000
     30     -12.5730      2.00000
     31     -12.5531      2.00000
     32     -12.4491      2.00000
     33     -12.2428      2.00000
     34     -12.1963      2.00000
     35     -12.1070      2.00000
     36     -12.0793      2.00000
     37     -11.9016      2.00000
     38     -11.8684      2.00000
     39     -11.5730      2.00000
     40     -11.5155      2.00000
     41     -11.3943      2.00000
     42     -11.3475      2.00000
     43     -11.3312      2.00000
     44     -11.1727      2.00000
     45     -10.8260      2.00000
     46     -10.6548      2.00000
     47     -10.6276      2.00000
     48     -10.3205      2.00000
     49     -10.1365      2.00000
     50     -10.1142      2.00000
     51      -9.7845      2.00000
     52      -9.5943      2.00000
     53      -9.5703      2.00000
     54      -9.2391      2.00000
     55      -9.0299      2.00000
     56      -9.0072      2.00000
     57      -8.6293      2.00000
     58      -8.4585      2.00000
     59      -8.4377      2.00000
     60      -8.0444      2.00000
     61      -7.8722      2.00000
     62      -7.8483      2.00000
     63      -7.6056      2.00000
     64      -7.3610      2.00000
     65      -7.3277      2.00000
     66      -7.1735      2.00000
     67      -6.8741      2.00000
     68      -6.8576      2.00000
     69      -6.1653      2.00000
     70      -6.0724      2.00000
     71      -6.0491      2.00000
     72      -5.7888      2.00000
     73      -5.7164      2.00000
     74      -5.5887      2.00000
     75      -5.3906      2.00000
     76      -5.3501      2.00000
     77      -5.2762      2.00000
     78      -5.2684      2.00000
     79      -5.1790      2.00000
     80      -5.1571      2.09610
     81      -5.1194      0.00641
     82      -4.8978      0.00000
     83      -4.6059      0.00000
     84      -4.3730      0.00000
     85      -4.2410      0.00000
     86      -4.0183      0.00000
     87      -3.9723      0.00000
     88      -3.5635      0.00000
     89      -3.4361      0.00000
     90      -3.3781      0.00000
     91      -3.3360      0.00000
     92      -3.1640      0.00000
     93      -2.8709      0.00000
     94      -2.6805      0.00000
     95      -2.6233      0.00000
     96      -2.5995      0.00000
     97      -2.3848      0.00000
     98      -2.3165      0.00000
     99      -2.1631      0.00000
    100      -2.1347      0.00000
    101      -2.0888      0.00000
    102      -1.9209      0.00000
    103      -1.7149      0.00000
    104      -1.6354      0.00000
    105      -1.5754      0.00000
    106      -1.3979      0.00000
    107      -1.2087      0.00000
    108      -1.0989      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.3675      2.00000
      2     -26.2802      2.00000
      3     -25.9626      2.00000
      4     -25.4204      2.00000
      5     -24.6604      2.00000
      6     -24.1708      2.00000
      7     -23.6273      2.00000
      8     -23.0626      2.00000
      9     -22.4892      2.00000
     10     -21.8982      2.00000
     11     -21.3869      2.00000
     12     -20.9295      2.00000
     13     -20.0600      2.00000
     14     -19.7021      2.00000
     15     -19.6323      2.00000
     16     -19.5437      2.00000
     17     -18.1062      2.00000
     18     -18.0662      2.00000
     19     -17.7903      2.00000
     20     -17.3274      2.00000
     21     -16.5281      2.00000
     22     -16.1059      2.00000
     23     -15.5940      2.00000
     24     -15.0273      2.00000
     25     -14.4400      2.00000
     26     -13.8725      2.00000
     27     -13.3464      2.00000
     28     -12.8612      2.00000
     29     -12.7024      2.00000
     30     -12.5680      2.00000
     31     -12.5296      2.00000
     32     -12.4823      2.00000
     33     -12.2507      2.00000
     34     -12.2001      2.00000
     35     -12.0970      2.00000
     36     -12.0791      2.00000
     37     -11.9062      2.00000
     38     -11.8636      2.00000
     39     -11.5748      2.00000
     40     -11.5154      2.00000
     41     -11.3942      2.00000
     42     -11.3510      2.00000
     43     -11.3258      2.00000
     44     -11.1725      2.00000
     45     -10.8256      2.00000
     46     -10.6588      2.00000
     47     -10.6226      2.00000
     48     -10.3215      2.00000
     49     -10.1419      2.00000
     50     -10.1086      2.00000
     51      -9.7853      2.00000
     52      -9.5990      2.00000
     53      -9.5652      2.00000
     54      -9.2399      2.00000
     55      -9.0343      2.00000
     56      -9.0023      2.00000
     57      -8.6297      2.00000
     58      -8.4629      2.00000
     59      -8.4328      2.00000
     60      -8.0447      2.00000
     61      -7.8767      2.00000
     62      -7.8427      2.00000
     63      -7.6068      2.00000
     64      -7.3662      2.00000
     65      -7.3218      2.00000
     66      -7.1747      2.00000
     67      -6.8783      2.00000
     68      -6.8528      2.00000
     69      -6.1619      2.00000
     70      -6.0784      2.00000
     71      -6.0468      2.00000
     72      -5.7850      2.00000
     73      -5.7175      2.00000
     74      -5.6041      2.00000
     75      -5.3820      2.00000
     76      -5.3496      2.00000
     77      -5.2730      2.00000
     78      -5.2706      2.00000
     79      -5.1758      2.00000
     80      -5.1583      2.15038
     81      -5.1031     -0.08286
     82      -4.8939      0.00000
     83      -4.6595      0.00000
     84      -4.3794      0.00000
     85      -4.1648      0.00000
     86      -4.0367      0.00000
     87      -3.9898      0.00000
     88      -3.6550      0.00000
     89      -3.4115      0.00000
     90      -3.3904      0.00000
     91      -3.1727      0.00000
     92      -2.9934      0.00000
     93      -2.8885      0.00000
     94      -2.7774      0.00000
     95      -2.6348      0.00000
     96      -2.6081      0.00000
     97      -2.5832      0.00000
     98      -2.4177      0.00000
     99      -2.2984      0.00000
    100      -2.1296      0.00000
    101      -2.0917      0.00000
    102      -2.0608      0.00000
    103      -1.7584      0.00000
    104      -1.6478      0.00000
    105      -1.5918      0.00000
    106      -1.4659      0.00000
    107      -1.1116      0.00000
    108      -1.0778      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.3565      2.00000
      2     -26.2826      2.00000
      3     -25.9605      2.00000
      4     -25.4185      2.00000
      5     -24.6572      2.00000
      6     -24.1682      2.00000
      7     -23.6246      2.00000
      8     -23.0599      2.00000
      9     -22.4865      2.00000
     10     -21.8954      2.00000
     11     -21.3841      2.00000
     12     -20.9274      2.00000
     13     -20.0561      2.00000
     14     -19.6906      2.00000
     15     -19.6376      2.00000
     16     -19.5465      2.00000
     17     -18.0977      2.00000
     18     -18.0612      2.00000
     19     -17.7855      2.00000
     20     -17.3244      2.00000
     21     -16.5251      2.00000
     22     -16.1038      2.00000
     23     -15.5920      2.00000
     24     -15.0255      2.00000
     25     -14.4382      2.00000
     26     -13.8709      2.00000
     27     -13.3447      2.00000
     28     -12.8597      2.00000
     29     -12.7423      2.00000
     30     -12.6480      2.00000
     31     -12.6129      2.00000
     32     -12.5308      2.00000
     33     -12.2178      2.00000
     34     -12.2001      2.00000
     35     -12.1071      2.00000
     36     -12.0780      2.00000
     37     -11.9082      2.00000
     38     -11.8887      2.00000
     39     -11.5827      2.00000
     40     -11.5136      2.00000
     41     -11.3931      2.00000
     42     -11.3672      2.00000
     43     -11.3471      2.00000
     44     -11.1710      2.00000
     45     -10.8362      2.00000
     46     -10.6742      2.00000
     47     -10.6650      2.00000
     48     -10.3327      2.00000
     49     -10.1488      2.00000
     50     -10.1369      2.00000
     51      -9.7945      2.00000
     52      -9.6047      2.00000
     53      -9.5991      2.00000
     54      -9.2495      2.00000
     55      -9.0441      2.00000
     56      -9.0346      2.00000
     57      -8.6391      2.00000
     58      -8.4746      2.00000
     59      -8.4642      2.00000
     60      -8.0560      2.00000
     61      -7.8858      2.00000
     62      -7.8767      2.00000
     63      -7.6182      2.00000
     64      -7.3671      2.00000
     65      -7.3604      2.00000
     66      -7.1832      2.00000
     67      -6.8891      2.00000
     68      -6.8769      2.00000
     69      -6.1858      2.00000
     70      -6.1289      2.00000
     71      -6.0890      2.00000
     72      -5.8245      2.00000
     73      -5.7191      2.00000
     74      -5.5405      2.00000
     75      -5.4127      2.00000
     76      -5.3597      2.00000
     77      -5.2632      2.00000
     78      -5.2534      2.00000
     79      -5.1704      2.00000
     80      -5.1505      2.07269
     81      -5.1340      0.00000
     82      -4.8140      0.00000
     83      -4.5502      0.00000
     84      -4.4302      0.00000
     85      -4.2410      0.00000
     86      -3.9754      0.00000
     87      -3.7181      0.00000
     88      -3.5333      0.00000
     89      -3.4247      0.00000
     90      -2.9607      0.00000
     91      -2.7607      0.00000
     92      -2.7124      0.00000
     93      -2.6365      0.00000
     94      -2.5678      0.00000
     95      -2.4438      0.00000
     96      -2.3641      0.00000
     97      -2.2265      0.00000
     98      -2.1397      0.00000
     99      -1.9399      0.00000
    100      -1.8484      0.00000
    101      -1.6960      0.00000
    102      -1.5897      0.00000
    103      -1.4642      0.00000
    104      -1.3846      0.00000
    105      -1.2757      0.00000
    106      -1.1661      0.00000
    107      -1.1150      0.00000
    108      -1.0376      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.3565      2.00000
      2     -26.2827      2.00000
      3     -25.9605      2.00000
      4     -25.4185      2.00000
      5     -24.6572      2.00000
      6     -24.1682      2.00000
      7     -23.6246      2.00000
      8     -23.0599      2.00000
      9     -22.4865      2.00000
     10     -21.8954      2.00000
     11     -21.3841      2.00000
     12     -20.9274      2.00000
     13     -20.0561      2.00000
     14     -19.6906      2.00000
     15     -19.6377      2.00000
     16     -19.5464      2.00000
     17     -18.0979      2.00000
     18     -18.0613      2.00000
     19     -17.7853      2.00000
     20     -17.3242      2.00000
     21     -16.5251      2.00000
     22     -16.1039      2.00000
     23     -15.5920      2.00000
     24     -15.0256      2.00000
     25     -14.4382      2.00000
     26     -13.8710      2.00000
     27     -13.3448      2.00000
     28     -12.8597      2.00000
     29     -12.7386      2.00000
     30     -12.6407      2.00000
     31     -12.5989      2.00000
     32     -12.5326      2.00000
     33     -12.2441      2.00000
     34     -12.2095      2.00000
     35     -12.1122      2.00000
     36     -12.0778      2.00000
     37     -11.9144      2.00000
     38     -11.8672      2.00000
     39     -11.5832      2.00000
     40     -11.5136      2.00000
     41     -11.3932      2.00000
     42     -11.3603      2.00000
     43     -11.3505      2.00000
     44     -11.1711      2.00000
     45     -10.8367      2.00000
     46     -10.6733      2.00000
     47     -10.6649      2.00000
     48     -10.3332      2.00000
     49     -10.1474      2.00000
     50     -10.1397      2.00000
     51      -9.7950      2.00000
     52      -9.6060      2.00000
     53      -9.5964      2.00000
     54      -9.2500      2.00000
     55      -9.0420      2.00000
     56      -9.0359      2.00000
     57      -8.6396      2.00000
     58      -8.4714      2.00000
     59      -8.4665      2.00000
     60      -8.0564      2.00000
     61      -7.8846      2.00000
     62      -7.8771      2.00000
     63      -7.6188      2.00000
     64      -7.3734      2.00000
     65      -7.3552      2.00000
     66      -7.1842      2.00000
     67      -6.8832      2.00000
     68      -6.8803      2.00000
     69      -6.1918      2.00000
     70      -6.1188      2.00000
     71      -6.0883      2.00000
     72      -5.8311      2.00000
     73      -5.7181      2.00000
     74      -5.5509      2.00000
     75      -5.4099      2.00000
     76      -5.3631      2.00000
     77      -5.2636      2.00000
     78      -5.2546      2.00000
     79      -5.1620      2.00000
     80      -5.1441      0.84818
     81      -5.1383      0.00000
     82      -4.8098      0.00000
     83      -4.5933      0.00000
     84      -4.4168      0.00000
     85      -4.2431      0.00000
     86      -3.9476      0.00000
     87      -3.6849      0.00000
     88      -3.5324      0.00000
     89      -3.4077      0.00000
     90      -3.0330      0.00000
     91      -2.7784      0.00000
     92      -2.7031      0.00000
     93      -2.5956      0.00000
     94      -2.5145      0.00000
     95      -2.4275      0.00000
     96      -2.3576      0.00000
     97      -2.2387      0.00000
     98      -2.0881      0.00000
     99      -1.9429      0.00000
    100      -1.8153      0.00000
    101      -1.7279      0.00000
    102      -1.6206      0.00000
    103      -1.5609      0.00000
    104      -1.4102      0.00000
    105      -1.3517      0.00000
    106      -1.2179      0.00000
    107      -1.1559      0.00000
    108      -1.1046      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.3564      2.00000
      2     -26.2827      2.00000
      3     -25.9605      2.00000
      4     -25.4185      2.00000
      5     -24.6572      2.00000
      6     -24.1682      2.00000
      7     -23.6246      2.00000
      8     -23.0599      2.00000
      9     -22.4865      2.00000
     10     -21.8954      2.00000
     11     -21.3841      2.00000
     12     -20.9274      2.00000
     13     -20.0561      2.00000
     14     -19.6905      2.00000
     15     -19.6379      2.00000
     16     -19.5463      2.00000
     17     -18.0982      2.00000
     18     -18.0615      2.00000
     19     -17.7849      2.00000
     20     -17.3241      2.00000
     21     -16.5252      2.00000
     22     -16.1039      2.00000
     23     -15.5921      2.00000
     24     -15.0257      2.00000
     25     -14.4384      2.00000
     26     -13.8711      2.00000
     27     -13.3450      2.00000
     28     -12.8599      2.00000
     29     -12.7330      2.00000
     30     -12.6275      2.00000
     31     -12.5674      2.00000
     32     -12.5405      2.00000
     33     -12.2909      2.00000
     34     -12.2247      2.00000
     35     -12.1164      2.00000
     36     -12.0777      2.00000
     37     -11.9224      2.00000
     38     -11.8387      2.00000
     39     -11.5839      2.00000
     40     -11.5134      2.00000
     41     -11.3935      2.00000
     42     -11.3587      2.00000
     43     -11.3466      2.00000
     44     -11.1714      2.00000
     45     -10.8374      2.00000
     46     -10.6815      2.00000
     47     -10.6550      2.00000
     48     -10.3339      2.00000
     49     -10.1582      2.00000
     50     -10.1311      2.00000
     51      -9.7957      2.00000
     52      -9.6148      2.00000
     53      -9.5855      2.00000
     54      -9.2508      2.00000
     55      -9.0503      2.00000
     56      -9.0263      2.00000
     57      -8.6404      2.00000
     58      -8.4795      2.00000
     59      -8.4570      2.00000
     60      -8.0571      2.00000
     61      -7.8935      2.00000
     62      -7.8670      2.00000
     63      -7.6199      2.00000
     64      -7.3848      2.00000
     65      -7.3457      2.00000
     66      -7.1857      2.00000
     67      -6.8889      2.00000
     68      -6.8711      2.00000
     69      -6.1990      2.00000
     70      -6.1059      2.00000
     71      -6.0863      2.00000
     72      -5.8413      2.00000
     73      -5.7163      2.00000
     74      -5.5677      2.00000
     75      -5.4042      2.00000
     76      -5.3699      2.00000
     77      -5.2645      2.00000
     78      -5.2557      2.00000
     79      -5.1464      2.00000
     80      -5.1461      0.81931
     81      -5.1370      0.00000
     82      -4.7855      0.00000
     83      -4.6777      0.00000
     84      -4.3720      0.00000
     85      -4.2691      0.00000
     86      -3.9098      0.00000
     87      -3.6001      0.00000
     88      -3.5320      0.00000
     89      -3.3868      0.00000
     90      -3.1683      0.00000
     91      -2.7928      0.00000
     92      -2.7061      0.00000
     93      -2.4963      0.00000
     94      -2.4403      0.00000
     95      -2.3801      0.00000
     96      -2.2861      0.00000
     97      -2.2015      0.00000
     98      -2.0736      0.00000
     99      -1.9956      0.00000
    100      -1.8796      0.00000
    101      -1.7848      0.00000
    102      -1.7288      0.00000
    103      -1.6367      0.00000
    104      -1.5394      0.00000
    105      -1.4224      0.00000
    106      -1.3196      0.00000
    107      -1.1855      0.00000
    108      -1.1060      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
 10.539  14.023   0.000  -0.002   0.001  -0.000   0.010  -0.007
 14.023  18.657   0.000  -0.002   0.002  -0.000   0.013  -0.009
  0.000   0.000  -4.609   0.000   0.000   9.014  -0.000  -0.000
 -0.002  -0.002   0.000  -4.636   0.014  -0.000   9.056  -0.022
  0.001   0.002   0.000   0.014  -4.616  -0.000  -0.022   9.025
 -0.000  -0.000   9.014  -0.000  -0.000 -19.782   0.000   0.000
  0.010   0.013  -0.000   9.056  -0.022   0.000 -19.845   0.033
 -0.007  -0.009  -0.000  -0.022   9.025   0.000   0.033 -19.797
 total augmentation occupancy for first ion, spin component:           1
  8.659  -3.902   0.000  -1.039   0.568   0.000  -0.194   0.105
 -3.902   1.880   0.000   0.634  -0.352   0.000   0.118  -0.063
  0.000   0.000   1.221   0.000   0.000   0.074   0.000   0.000
 -1.039   0.634   0.000   2.073  -0.451   0.000   0.210  -0.072
  0.568  -0.352   0.000  -0.451   1.469   0.000  -0.071   0.111
  0.000   0.000   0.074   0.000   0.000   0.005   0.000   0.000
 -0.194   0.118   0.000   0.210  -0.071   0.000   0.024  -0.011
  0.105  -0.063   0.000  -0.072   0.111   0.000  -0.011   0.010


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


    CHARGE:  cpu time      2.7126: real time      2.7299
    FORLOC:  cpu time      0.2710: real time      0.2722
    FORNL :  cpu time      9.5001: real time      9.5777
    STRESS:  cpu time     48.9675: real time     49.3765
    FORCOR:  cpu time      1.1649: real time      1.1717
    FORHAR:  cpu time      0.5163: real time      0.5194
    MIXING:  cpu time      0.0737: real time      0.0742
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -2.84046

 E6    (eV) :    -2.1159
 E8    (eV) :    -0.7246
 % E8        : 25.51
    FORVDW:  cpu time      0.1533: real time      0.1541

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    46.30966    46.30966    46.30966
  Ewald  134923.35953134136.47223************    -0.00000    -0.00000 -2028.79134
  Hartree136797.81856136701.27095************     0.00000    -0.00000  -604.25234
  E(xc)    -620.17247  -624.93409  -607.25964     0.00000    -0.00000    -9.53915
  Local  ************************268646.73974     0.00000    -0.00000  2404.36309
  n-local  -239.56081  -220.15808  -288.42374    -0.68629    -0.19004    35.79026
  augment     8.62378     8.60102     8.47546    -0.00000     0.00000     0.07092
  Kinetic  2693.43153  2795.16771  2420.64458     2.87699     0.96287   198.77250
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.54739    -3.59606    -2.86612     0.00000     0.00000    -0.17897
  -------------------------------------------------------------------------------------
  Total       1.99402     0.32779     5.95085     0.00000     0.00000    -3.76503
  in kB       1.29806     0.21338     3.87388     0.00000     0.00000    -2.45096
  external pressure =        1.80 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2461.18
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094  0.000000000  0.058120757
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -30.073060509  0.000000000 56.922353887     0.000000000  0.000000000  0.017567791

  length of vectors
     9.089992317  4.756604528 64.378127810     0.124420510  0.210234001  0.017567791


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.564E+02 -.488E-13 -.862E+03   -.587E+02 0.220E-14 0.866E+03   0.207E+01 0.163E-18 -.309E+01   0.347E-02 0.108E-13 0.218E-01
   0.647E+02 0.580E-13 -.360E+03   -.670E+02 0.449E-14 0.364E+03   0.246E+01 -.243E-20 -.440E+01   0.527E-03 -.577E-14 0.325E-01
   0.813E+02 0.316E-12 -.733E+03   -.831E+02 0.416E-15 0.737E+03   0.174E+01 0.638E-20 -.318E+01   0.295E-02 0.266E-14 0.319E-01
   0.637E+02 0.326E-12 -.234E+03   -.660E+02 0.235E-14 0.239E+03   0.246E+01 -.176E-20 -.442E+01   -.298E-03 -.460E-14 0.323E-01
   0.646E+02 -.217E-12 0.136E+03   -.669E+02 0.121E-14 -.131E+03   0.250E+01 0.300E-19 -.449E+01   -.127E-03 0.167E-14 0.314E-01
   0.622E+02 -.245E-12 0.112E+02   -.645E+02 0.202E-14 -.640E+01   0.245E+01 0.253E-19 -.440E+01   0.183E-03 0.135E-13 0.318E-01
   0.544E+02 0.585E-13 0.380E+03   -.567E+02 0.285E-14 -.375E+03   0.234E+01 -.184E-19 -.404E+01   0.427E-03 -.141E-13 0.308E-01
   0.626E+02 0.116E-12 -.113E+03   -.649E+02 0.322E-14 0.118E+03   0.248E+01 -.355E-21 -.445E+01   -.662E-04 0.562E-14 0.318E-01
   0.653E+02 0.547E-12 0.254E+03   -.676E+02 0.226E-14 -.250E+03   0.256E+01 0.108E-18 -.459E+01   -.258E-03 0.212E-14 0.314E-01
   0.829E+02 0.239E-12 0.614E+03   -.855E+02 0.650E-15 -.608E+03   0.230E+01 -.119E-17 -.495E+01   -.707E-02 -.222E-14 0.267E-01
   0.606E+02 0.170E-12 -.598E+03   -.630E+02 0.331E-14 0.603E+03   0.258E+01 -.476E-20 -.466E+01   -.274E-02 0.515E-14 0.324E-01
   0.598E+02 0.870E-12 -.484E+03   -.622E+02 0.449E-15 0.489E+03   0.251E+01 -.468E-21 -.447E+01   0.269E-03 -.175E-13 0.309E-01
   0.487E+02 -.204E-12 0.695E+03   -.520E+02 0.153E-15 -.689E+03   0.257E+01 -.652E-18 -.479E+01   -.595E-02 0.712E-14 0.266E-01
   0.646E+02 0.255E-13 0.514E+03   -.668E+02 0.220E-14 -.509E+03   0.216E+01 0.507E-17 -.438E+01   -.154E-02 -.783E-14 0.281E-01
   0.894E+02 0.472E-13 -.998E+03   -.914E+02 0.138E-14 0.100E+04   0.143E+01 0.104E-18 -.301E+01   0.228E-02 -.113E-13 0.449E-02
   0.396E+02 0.111E-11 -.942E+03   -.420E+02 0.500E-15 0.947E+03   0.216E+01 0.213E-18 -.324E+01   -.785E-02 -.343E-14 0.160E-01
   0.150E+02 0.509E-12 0.963E+02   -.176E+02 -.255E-15 -.915E+02   0.281E+01 0.128E-18 -.525E+01   -.231E-03 -.192E-14 0.779E-02
   0.156E+02 0.717E-13 -.248E+03   -.180E+02 0.260E-15 0.253E+03   0.279E+01 0.230E-19 -.522E+01   0.665E-03 0.228E-14 0.369E-02
   0.158E+02 -.568E-13 -.896E+02   -.183E+02 0.133E-15 0.944E+02   0.281E+01 -.156E-21 -.526E+01   -.964E-04 -.833E-15 0.821E-02
   0.156E+02 -.269E-13 0.270E+01   -.182E+02 -.172E-15 0.211E+01   0.282E+01 -.220E-22 -.526E+01   -.691E-05 -.272E-14 0.794E-02
   0.144E+02 0.764E-13 0.149E+03   -.171E+02 0.249E-15 -.144E+03   0.284E+01 -.714E-20 -.531E+01   -.132E-02 0.289E-14 0.839E-02
   0.139E+02 0.179E-13 -.261E+03   -.163E+02 -.640E-16 0.266E+03   0.279E+01 0.687E-20 -.522E+01   -.223E-02 0.119E-14 0.165E-02
   0.160E+02 -.299E-14 -.122E+03   -.186E+02 0.121E-15 0.126E+03   0.281E+01 0.747E-21 -.526E+01   0.240E-03 -.792E-15 0.811E-02
   0.153E+02 -.435E-12 -.286E+02   -.179E+02 -.402E-15 0.334E+02   0.281E+01 0.335E-20 -.526E+01   0.543E-04 -.148E-15 0.798E-02
   0.146E+02 -.407E-13 0.634E+02   -.171E+02 -.483E-15 -.587E+02   0.280E+01 -.187E-20 -.524E+01   -.640E-06 -.257E-14 0.796E-02
   0.151E+02 0.120E-13 -.179E+03   -.177E+02 -.159E-15 0.184E+03   0.281E+01 -.716E-21 -.527E+01   -.141E-02 -.160E-16 0.865E-02
   0.136E+02 0.362E-12 -.152E+03   -.162E+02 -.263E-15 0.157E+03   0.282E+01 -.146E-21 -.526E+01   -.102E-03 -.609E-14 0.740E-02
   0.152E+02 -.299E-14 -.592E+02   -.178E+02 -.461E-15 0.640E+02   0.281E+01 -.190E-20 -.526E+01   -.615E-04 0.954E-15 0.798E-02
   0.187E+02 -.205E-13 0.125E+03   -.214E+02 -.499E-16 -.120E+03   0.283E+01 -.503E-20 -.529E+01   -.117E-02 -.658E-15 0.778E-02
   0.279E+02 -.598E-13 -.265E+03   -.304E+02 0.151E-15 0.270E+03   0.276E+01 -.458E-19 -.520E+01   0.194E-02 -.494E-15 -.286E-02
   0.269E+02 -.239E-13 -.222E+03   -.294E+02 -.960E-16 0.226E+03   0.277E+01 -.409E-20 -.521E+01   0.153E-02 0.421E-15 0.663E-02
   0.158E+02 0.114E-12 0.329E+02   -.184E+02 -.325E-15 -.281E+02   0.282E+01 -.164E-20 -.526E+01   -.514E-04 -.120E-14 0.790E-02
   -.655E+02 0.436E-13 -.636E+03   0.840E+02 0.233E-14 0.601E+03   -.179E+02 -.835E-19 0.354E+02   0.334E-02 0.418E-14 0.351E-01
   -.560E+02 0.575E-12 -.468E+03   0.746E+02 0.132E-14 0.433E+03   -.183E+02 -.891E-19 0.354E+02   0.761E-03 -.972E-15 0.422E-01
   -.666E+02 0.497E-11 -.164E+03   0.849E+02 0.296E-14 0.129E+03   -.180E+02 0.218E-19 0.351E+02   0.436E-03 -.890E-14 0.396E-01
   -.671E+02 -.444E-12 0.456E+03   0.856E+02 0.864E-15 -.491E+03   -.180E+02 0.635E-20 0.352E+02   0.208E-03 0.279E-13 0.393E-01
   -.644E+02 -.131E-11 0.147E+03   0.827E+02 0.115E-14 -.182E+03   -.180E+02 0.177E-19 0.351E+02   -.269E-03 -.449E-14 0.400E-01
   -.640E+02 0.775E-13 -.771E+01   0.824E+02 -.221E-14 -.270E+02   -.180E+02 0.230E-19 0.351E+02   0.242E-03 -.179E-13 0.404E-01
   -.509E+02 0.280E-13 -.871E+03   0.695E+02 0.616E-15 0.836E+03   -.176E+02 -.373E-18 0.341E+02   -.608E-02 -.202E-13 0.304E-01
   -.658E+02 -.252E-12 0.299E+03   0.843E+02 -.218E-14 -.333E+03   -.181E+02 0.101E-19 0.351E+02   0.852E-05 0.142E-13 0.397E-01
   -.624E+02 -.881E-12 0.753E+03   0.807E+02 0.334E-14 -.787E+03   -.179E+02 -.241E-18 0.347E+02   -.502E-03 0.180E-13 0.387E-01
   -.603E+02 0.223E-13 0.611E+03   0.785E+02 -.242E-14 -.646E+03   -.179E+02 0.351E-18 0.350E+02   -.604E-03 0.179E-13 0.385E-01
   -.588E+02 0.340E-11 0.108E+04   0.770E+02 0.247E-14 -.112E+04   -.176E+02 0.170E-16 0.365E+02   -.101E-02 0.617E-14 0.178E-01
   -.922E+02 -.499E-13 0.926E+03   0.112E+03 -.299E-14 -.962E+03   -.189E+02 0.177E-18 0.359E+02   0.369E-02 -.442E-14 0.332E-01
   -.100E+03 0.941E-13 0.124E+04   0.121E+03 0.151E-14 -.128E+04   -.200E+02 -.671E-18 0.376E+02   0.129E-01 -.438E-14 -.138E-01
   -.394E+02 0.117E-12 0.118E+04   0.578E+02 -.286E-14 -.121E+04   -.174E+02 -.162E-16 0.369E+02   -.370E-02 0.673E-14 0.499E-02
   -.678E+02 -.771E-13 -.312E+03   0.861E+02 -.274E-14 0.278E+03   -.180E+02 -.398E-20 0.350E+02   -.153E-02 0.149E-13 0.399E-01
   -.892E+02 -.217E-12 -.765E+03   0.107E+03 0.495E-16 0.730E+03   -.176E+02 0.591E-18 0.351E+02   -.592E-02 -.255E-13 0.294E-01
 -----------------------------------------------------------------------------------------------
   0.220E+03 0.975E-11 -.411E+03   -.171E-12 0.291E-13 -.114E-11   -.208E+03 0.443E-17 0.417E+03   -.160E-01 -.450E-14 0.104E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -18.50053      0.00000     35.01783        -0.457350      0.000000      0.775164
    -16.51698      0.00000     31.26338        -0.111697      0.000000      0.277530
    -15.73214      2.37830     34.07922        -0.212619      0.000000      0.530385
    -13.74860      2.37830     30.32476        -0.106083      0.000000      0.271463
    -14.53343      0.00000     27.50892        -0.097139     -0.000000      0.247153
     -8.21183      2.37830     28.44753        -0.110500      0.000000      0.284127
     -8.99667      0.00000     25.63169        -0.217114      0.000000      0.480563
    -10.98021      0.00000     29.38615        -0.107457      0.000000      0.275219
    -11.76505      2.37830     26.57030        -0.083475     -0.000000      0.223377
    -12.54989      0.00000     23.75446        -0.511341      0.000000      1.032987
    -12.96376      0.00000     33.14060        -0.088386     -0.000000      0.243529
    -10.19537      2.37830     32.20199        -0.106809      0.000000      0.265387
     -9.78151      2.37830     22.81584        -0.982872     -0.000000      1.757824
     -6.22828      2.37830     24.69307        -0.273280      0.000000      0.641551
    -14.94730      0.00000     36.89506        -0.860023      0.000000      1.874424
    -12.17892      2.37830     35.95645        -0.514249     -0.000000      0.752593
     -6.73859      2.37830     25.65898        -0.053307     -0.000000     -0.606387
    -19.01083      0.00000     35.98374         0.095743      0.000000     -0.616909
    -14.25890      2.37830     31.29067         0.001131      0.000000     -0.590744
    -15.04374      0.00000     28.47482        -0.017900      0.000000     -0.575790
    -10.29181      2.37830     23.78175        -0.040953      0.000000     -0.392556
    -12.68922      2.37830     36.92235         0.079652      0.000000     -0.574077
    -17.02728      0.00000     32.22928        -0.007758      0.000000     -0.585726
     -8.72213      2.37830     29.41344        -0.012450      0.000000     -0.578381
     -9.50697      0.00000     26.59759         0.021177      0.000000     -0.577850
    -13.47406      0.00000     34.10651        -0.066717      0.000000     -0.451348
    -10.70568      2.37830     33.16790        -0.033006      0.000000     -0.549795
    -11.49052      0.00000     30.35205        -0.018219      0.000000     -0.558246
    -13.06019      0.00000     24.72036        -0.122081      0.000000     -0.508108
    -15.45761      0.00000     37.86097         0.045480      0.000000     -0.616264
    -16.24245      2.37830     35.04512         0.077528      0.000000     -0.660509
    -12.27535      2.37830     27.53621        -0.016930     -0.000000     -0.551416
    -17.95869      0.00000     33.99224         0.296608      0.000000      0.096254
    -15.19030      2.37830     33.05363         0.058271      0.000000      0.336633
     -9.65354      2.37830     31.17640         0.125752     -0.000000      0.298497
     -7.66999      2.37830     27.42194         0.125554      0.000000      0.308658
    -13.20676      2.37830     29.29917         0.117756     -0.000000      0.299328
    -15.97514      0.00000     30.23779         0.122219      0.000000      0.301202
    -14.40546      0.00000     35.86947         0.741796      0.000000     -1.012517
    -10.43837      0.00000     28.36056         0.108711     -0.000000      0.304685
    -11.22321      2.37830     25.54471         0.111439      0.000000      0.259743
    -13.99160      0.00000     26.48333         0.148840      0.000000      0.290474
     -5.68645      2.37830     23.66748         0.477179      0.000000     -0.295779
     -8.45483      0.00000     24.60610         0.250000      0.000000     -0.102542
     -9.23967      2.37830     21.79025         1.030589      0.000000     -1.574890
    -12.00805      0.00000     22.72887         0.716323     -0.000000     -0.773353
    -12.42192      0.00000     32.11502         0.129004      0.000000      0.275846
    -11.63708      2.37830     34.93086         0.348961      0.000000      0.048591
 -----------------------------------------------------------------------------------
    total drift:                               12.158459      0.000000      6.422697


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -316.43090542 eV

  energy  without entropy=     -316.43090542  energy(sigma->0) =     -316.43090542
 


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


    POTLOK:  cpu time      0.9810: real time      0.9873


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


 writing wavefunctions
     LOOP+:  cpu time   1426.3331: real time   1438.1987
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -5.146080;  160.000000 electrons
         Band energy:-0.204777E+04;  BLOECHL correction:   -0.004294

 total amount of memory used by VASP MPI-rank0   460841. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      94288. kBytes
   fftplans  :      68472. kBytes
   grid      :     120846. kBytes
   one-center:         36. kBytes
   wavefun   :     147199. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1494.321
                            User time (sec):     1431.147
                          System time (sec):       63.174
                         Elapsed time (sec):     1507.052
  
                   Maximum memory used (kb):      882112.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       383860
                          Major page faults:          115
                 Voluntary context switches:         1356
