 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  15:30:04
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.02
   PREC = Accurate
   ISMEAR = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.302  0.015-  17 1.09  34 1.16
   2  0.500  0.554  0.515-  15 1.09  35 1.16
   3  0.000  0.518  0.015-  16 1.09  28 1.16
   4  0.500  0.482  0.515-  19 1.09  27 1.16
   5  0.000  0.590  0.015-  13 1.09  25 1.16
   6  0.000  0.662  0.015-  23 1.09  29 1.16
   7  0.500  0.698  0.515-  22 1.09  36 1.16
   8  0.000  0.446  0.015-  20 1.09  30 1.16
   9  0.500  0.626  0.515-  14 1.09  26 1.16
  10  0.000  0.374  0.015-  18 1.09  32 1.16
  11  0.500  0.338  0.515-  21 1.09  33 1.16
  12  0.500  0.410  0.515-  24 1.09  31 1.16
  13  0.000  0.590  0.272-   5 1.09
  14  0.500  0.626  0.772-   9 1.09
  15  0.500  0.554  0.772-   2 1.09
  16  0.000  0.518  0.272-   3 1.09
  17  0.000  0.302  0.272-   1 1.09
  18  0.000  0.374  0.272-  10 1.09
  19  0.500  0.482  0.772-   4 1.09
  20  0.000  0.446  0.272-   8 1.09
  21  0.500  0.338  0.772-  11 1.09
  22  0.500  0.698  0.772-   7 1.09
  23  0.000  0.662  0.272-   6 1.09
  24  0.500  0.410  0.772-  12 1.09
  25  0.000  0.590  0.741-   5 1.16
  26  0.500  0.626  0.241-   9 1.16
  27  0.500  0.482  0.241-   4 1.16
  28  0.000  0.518  0.741-   3 1.16
  29  0.000  0.662  0.741-   6 1.16
  30  0.000  0.446  0.741-   8 1.16
  31  0.500  0.410  0.241-  12 1.16
  32  0.000  0.374  0.741-  10 1.16
  33  0.500  0.338  0.241-  11 1.16
  34  0.000  0.302  0.741-   1 1.16
  35  0.500  0.554  0.241-   2 1.16
  36  0.500  0.698  0.241-   7 1.16
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.0186300621
 B/A-ratio  =     1.0566344663
 C/A-ratio  =    16.4636515131
  
  Lattice vectors:
  
 A1 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,   4.2462230307)
 A3 = (   0.0000000000,  66.1613249020,   0.0000000000)


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

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


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


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


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

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


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


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


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


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

                                     Primitive cell                                     

  volume of cell :    1128.9768

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 66.161324902  0.000000000     0.000000000  0.015114570  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     4.018630062 66.161324902  4.246223031     0.248841019  0.015114570  0.235503409

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.302291407  0.014532289
     0.500000000  0.553920525  0.514532289
     0.000000000  0.517973508  0.014532289
     0.500000000  0.482026492  0.514532289
     0.000000000  0.589867542  0.014532289
     0.000000000  0.661761576  0.014532289
     0.500000000  0.697708593  0.514532289
     0.000000000  0.446079475  0.014532289
     0.500000000  0.625814559  0.514532289
     0.000000000  0.374185441  0.014532289
     0.500000000  0.338238424  0.514532289
     0.500000000  0.410132458  0.514532289
     0.000000000  0.589867542  0.271801134
     0.500000000  0.625814559  0.771801134
     0.500000000  0.553920525  0.771801134
     0.000000000  0.517973508  0.271801134
     0.000000000  0.302291407  0.271801134
     0.000000000  0.374185441  0.271801134
     0.500000000  0.482026492  0.771801134
     0.000000000  0.446079475  0.271801134
     0.500000000  0.338238424  0.771801134
     0.500000000  0.697708593  0.771801134
     0.000000000  0.661761576  0.271801134
     0.500000000  0.410132458  0.771801134
     0.000000000  0.589867542  0.741366530
     0.500000000  0.625814559  0.241366530
     0.500000000  0.482026492  0.241366530
     0.000000000  0.517973508  0.741366530
     0.000000000  0.661761576  0.741366530
     0.000000000  0.446079475  0.741366530
     0.500000000  0.410132458  0.241366530
     0.000000000  0.374185441  0.741366530
     0.500000000  0.338238424  0.241366530
     0.000000000  0.302291407  0.741366530
     0.500000000  0.553920525  0.241366530
     0.500000000  0.697708593  0.241366530

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.015114570  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.047100682     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.049768204  0.015114570  0.047100682

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.200000  0.000000  0.200000      4.000000
  0.400000  0.000000  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.200000  0.000000  0.400000      4.000000
  0.400000  0.000000  0.400000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.000000  0.047101      2.000000
  0.049768  0.000000  0.047101      4.000000
  0.099536  0.000000  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.049768  0.000000  0.094201      4.000000
  0.099536  0.000000  0.094201      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=     80
   number of dos      NEDOS =    301   number of ions     NIONS =     36
   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=  12064
   dimension x,y,z NGX =    40 NGY =  648 NGZ =   42
   dimension x,y,z NGXF=    80 NGYF= 1296 NGZF=   84
   support grid    NGXF=    80 NGYF= 1296 NGZF=   84
   ions per type =              12  12  12
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.28, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 32.57, 32.89 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83161.84 10.39*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     120.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.31E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      31.36       211.63
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.775485  1.465455  8.182237  0.601377
  Thomas-Fermi vector in A             =   1.877763
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           20
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :      900.00
  volume of cell :     1128.98
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 66.161324902  0.000000000     0.000000000  0.015114570  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     4.018630062 66.161324902  4.246223031     0.248841019  0.015114570  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1128.98
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 66.161324902  0.000000000     0.000000000  0.015114570  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.00000000  0.04710068       0.080
   0.04976820  0.00000000  0.04710068       0.160
   0.09953641  0.00000000  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.04976820  0.00000000  0.09420136       0.160
   0.09953641  0.00000000  0.09420136       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.00000000  0.20000000       0.080
   0.20000000  0.00000000  0.20000000       0.160
   0.40000000  0.00000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.20000000  0.00000000  0.40000000       0.160
   0.40000000  0.00000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.30229141  0.01453229
   0.50000000  0.55392053  0.51453229
   0.00000000  0.51797351  0.01453229
   0.50000000  0.48202649  0.51453229
   0.00000000  0.58986754  0.01453229
   0.00000000  0.66176158  0.01453229
   0.50000000  0.69770859  0.51453229
   0.00000000  0.44607947  0.01453229
   0.50000000  0.62581456  0.51453229
   0.00000000  0.37418544  0.01453229
   0.50000000  0.33823842  0.51453229
   0.50000000  0.41013246  0.51453229
   0.00000000  0.58986754  0.27180113
   0.50000000  0.62581456  0.77180113
   0.50000000  0.55392053  0.77180113
   0.00000000  0.51797351  0.27180113
   0.00000000  0.30229141  0.27180113
   0.00000000  0.37418544  0.27180113
   0.50000000  0.48202649  0.77180113
   0.00000000  0.44607947  0.27180113
   0.50000000  0.33823842  0.77180113
   0.50000000  0.69770859  0.77180113
   0.00000000  0.66176158  0.27180113
   0.50000000  0.41013246  0.77180113
   0.00000000  0.58986754  0.74136653
   0.50000000  0.62581456  0.24136653
   0.50000000  0.48202649  0.24136653
   0.00000000  0.51797351  0.74136653
   0.00000000  0.66176158  0.74136653
   0.00000000  0.44607947  0.74136653
   0.50000000  0.41013246  0.24136653
   0.00000000  0.37418544  0.74136653
   0.50000000  0.33823842  0.24136653
   0.00000000  0.30229141  0.74136653
   0.50000000  0.55392053  0.24136653
   0.50000000  0.69770859  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000 20.00000000  0.06170734
   2.00931503 36.64811585  2.18481886
   0.00000000 34.26981358  0.06170734
   2.00931503 31.89151132  2.18481886
   0.00000000 39.02641811  0.06170734
   0.00000000 43.78302264  0.06170734
   2.00931503 46.16132490  2.18481886
   0.00000000 29.51320906  0.06170734
   2.00931503 41.40472037  2.18481886
   0.00000000 24.75660453  0.06170734
   2.00931503 22.37830226  2.18481886
   2.00931503 27.13490679  2.18481886
   0.00000000 39.02641811  1.15412824
   2.00931503 41.40472037  3.27723975
   2.00931503 36.64811585  3.27723975
   0.00000000 34.26981358  1.15412824
   0.00000000 20.00000000  1.15412824
   0.00000000 24.75660453  1.15412824
   2.00931503 31.89151132  3.27723975
   0.00000000 29.51320906  1.15412824
   2.00931503 22.37830226  3.27723975
   2.00931503 46.16132490  3.27723975
   0.00000000 43.78302264  1.15412824
   2.00931503 27.13490679  3.27723975
   0.00000000 39.02641811  3.14800763
   2.00931503 41.40472037  1.02489612
   2.00931503 31.89151132  1.02489612
   0.00000000 34.26981358  3.14800763
   0.00000000 43.78302264  3.14800763
   0.00000000 29.51320906  3.14800763
   2.00931503 27.13490679  1.02489612
   0.00000000 24.75660453  3.14800763
   2.00931503 22.37830226  1.02489612
   0.00000000 20.00000000  3.14800763
   2.00931503 36.64811585  1.02489612
   2.00931503 46.16132490  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   69245
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:   69262
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:   69328
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:   69251
 k-point   5 :   0.2000 0.0000 0.2000  plane waves:   69206
 k-point   6 :   0.4000 0.0000 0.2000  plane waves:   69281
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:   69118
 k-point   8 :   0.2000 0.0000 0.4000  plane waves:   69106
 k-point   9 :   0.4000 0.0000 0.4000  plane waves:   69216

 maximum and minimum number of plane-waves per node :     17361    17253

 maximum number of plane-waves:     69328
 maximum index in each direction: 
   IXMAX=    9   IYMAX=  161   IZMAX=   10
   IXMIN=  -10   IYMIN= -161   IZMIN=  -10


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


 total amount of memory used by VASP MPI-rank0   193458. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      39951. kBytes
   fftplans  :      26909. kBytes
   grid      :      46448. kBytes
   one-center:         27. kBytes
   wavefun   :      50123. kBytes
 
     INWAV:  cpu time      2.1341: real time      2.1509
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY =323   NGZ = 21
  (NGX  = 80   NGY  =***   NGZ  = 84)
  gives a total of 128877 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     120.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          836 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.170
 Maximum number of real-space cells 6x 1x 6
 Maximum number of reciprocal cells 1x15x 1

    FEWALD:  cpu time      0.0019: real time      0.0019


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




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


    POTLOK:  cpu time      0.3784: real time      0.3810
    SETDIJ:  cpu time      0.0035: real time      0.0037
     EDDAV:  cpu time      9.9792: real time     10.0508
       DOS:  cpu time      0.0026: real time      0.0027
    CHARGE:  cpu time      0.7236: real time      0.7284
    MIXING:  cpu time      0.0168: real time      0.0170
    --------------------------------------------
      LOOP:  cpu time     11.1043: real time     11.1836

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2617655E+03  (-0.8466343E+01)
 number of electron     120.0000003 magnetization 
 augmentation part        4.0986814 magnetization 

 Broyden mixing:
  rms(total) = 0.28812E+01    rms(broyden)= 0.28812E+01
  rms(prec ) = 0.28996E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138116.88639864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       406.41646358
  PAW double counting   =      3787.06566514    -3808.29687735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1747.16423140
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -261.76548175 eV

  energy without entropy =     -261.76548175  energy(sigma->0) =     -261.76548175


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




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


    POTLOK:  cpu time      0.3827: real time      0.3850
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      9.9725: real time     10.0440
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.7216: real time      0.7266
    MIXING:  cpu time      0.0136: real time      0.0137
    --------------------------------------------
      LOOP:  cpu time     11.0938: real time     11.1726

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1817770E+02  (-0.3779669E+01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.7150187 magnetization 

 Broyden mixing:
  rms(total) = 0.15731E+01    rms(broyden)= 0.15731E+01
  rms(prec ) = 0.15794E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4476
  1.4476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138307.61051973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       418.85840002
  PAW double counting   =      6006.79403860    -6030.35777467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1548.37181986
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -243.58777872 eV

  energy without entropy =     -243.58777872  energy(sigma->0) =     -243.58777872


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




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


    POTLOK:  cpu time      0.3801: real time      0.3825
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     10.0678: real time     10.1383
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.7242: real time      0.7293
    MIXING:  cpu time      0.0140: real time      0.0141
    --------------------------------------------
      LOOP:  cpu time     11.1897: real time     11.2678

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.3517929E+01  (-0.1221014E+01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.6833701 magnetization 

 Broyden mixing:
  rms(total) = 0.69658E+00    rms(broyden)= 0.69657E+00
  rms(prec ) = 0.69810E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5159
  0.9737  2.0581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138405.97666710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.54121694
  PAW double counting   =      8607.38251413    -8632.27659334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1451.84021686
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.06984931 eV

  energy without entropy =     -240.06984931  energy(sigma->0) =     -240.06984931


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




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


    POTLOK:  cpu time      0.3787: real time      0.3816
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     10.7471: real time     10.8260
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.7210: real time      0.7262
    MIXING:  cpu time      0.0138: real time      0.0139
    --------------------------------------------
      LOOP:  cpu time     11.8639: real time     11.9510

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1151356E+00  (-0.1749397E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5497552 magnetization 

 Broyden mixing:
  rms(total) = 0.21847E+00    rms(broyden)= 0.21846E+00
  rms(prec ) = 0.21925E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4718
  2.1162  0.8760  1.4232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138440.54114387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       428.06321541
  PAW double counting   =     10377.12374973   -10402.48974448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1419.21068747
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.95471376 eV

  energy without entropy =     -239.95471376  energy(sigma->0) =     -239.95471376


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




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


    POTLOK:  cpu time      0.3797: real time      0.3820
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     10.2121: real time     10.2831
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.7187: real time      0.7232
    MIXING:  cpu time      0.0142: real time      0.0145
    --------------------------------------------
      LOOP:  cpu time     11.3280: real time     11.4062

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.3032036E-01  (-0.1879715E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5458387 magnetization 

 Broyden mixing:
  rms(total) = 0.64781E-01    rms(broyden)= 0.64781E-01
  rms(prec ) = 0.65319E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4813
  2.2852  0.9674  1.0926  1.5803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138435.02180088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.75819416
  PAW double counting   =     10749.57881094   -10774.72283823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1424.61665630
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92439339 eV

  energy without entropy =     -239.92439339  energy(sigma->0) =     -239.92439339


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




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


    POTLOK:  cpu time      0.3794: real time      0.3819
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     11.7063: real time     11.7889
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.7213: real time      0.7254
    MIXING:  cpu time      0.0165: real time      0.0165
    --------------------------------------------
      LOOP:  cpu time     12.8267: real time     12.9160

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.1506349E-02  (-0.2123822E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5576363 magnetization 

 Broyden mixing:
  rms(total) = 0.26211E-01    rms(broyden)= 0.26211E-01
  rms(prec ) = 0.27000E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4298
  2.2409  1.5821  1.5821  0.8719  0.8719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138436.56089572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.82201333
  PAW double counting   =     10868.50773754   -10893.56853917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1423.22611264
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92589974 eV

  energy without entropy =     -239.92589974  energy(sigma->0) =     -239.92589974


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




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


    POTLOK:  cpu time      0.3821: real time      0.3851
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     10.7742: real time     10.8520
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.7210: real time      0.7255
    MIXING:  cpu time      0.0147: real time      0.0148
    --------------------------------------------
      LOOP:  cpu time     11.8954: real time     11.9807

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2680188E-03  (-0.1808899E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5546054 magnetization 

 Broyden mixing:
  rms(total) = 0.13942E-01    rms(broyden)= 0.13942E-01
  rms(prec ) = 0.15150E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5736
  2.6918  2.2948  0.9282  0.9282  1.3992  1.1990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138439.00310037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.90582607
  PAW double counting   =     10849.15326305   -10874.20071918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1420.88079821
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92563172 eV

  energy without entropy =     -239.92563172  energy(sigma->0) =     -239.92563172


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




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


    POTLOK:  cpu time      0.3793: real time      0.3822
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     11.0460: real time     11.1281
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.7147: real time      0.7195
    MIXING:  cpu time      0.0143: real time      0.0144
    --------------------------------------------
      LOOP:  cpu time     12.1574: real time     12.2473

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.7024013E-03  (-0.6877116E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5543731 magnetization 

 Broyden mixing:
  rms(total) = 0.36569E-02    rms(broyden)= 0.36569E-02
  rms(prec ) = 0.65094E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4989
  2.6705  2.3066  1.4053  1.4053  0.9189  0.9189  0.8668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138441.80353022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.95286773
  PAW double counting   =     10844.10303833   -10869.11949410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1418.15770799
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92492932 eV

  energy without entropy =     -239.92492932  energy(sigma->0) =     -239.92492932


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




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


    POTLOK:  cpu time      0.3848: real time      0.3874
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     11.6343: real time     11.7206
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.9831: real time      0.9905
    MIXING:  cpu time      0.0241: real time      0.0242
    --------------------------------------------
      LOOP:  cpu time     13.0297: real time     13.1261

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.3564025E-03  (-0.2289439E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5544575 magnetization 

 Broyden mixing:
  rms(total) = 0.32424E-02    rms(broyden)= 0.32424E-02
  rms(prec ) = 0.60961E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4925
  2.6785  2.4265  1.6580  1.6580  0.9327  0.9327  0.9496  0.7041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138443.07620591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.95739131
  PAW double counting   =     10842.64124343   -10867.65969695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1416.88720172
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92457292 eV

  energy without entropy =     -239.92457292  energy(sigma->0) =     -239.92457292


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




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


    POTLOK:  cpu time      0.3870: real time      0.3943
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     11.6931: real time     11.7801
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.7173: real time      0.7223
    MIXING:  cpu time      0.0155: real time      0.0156
    --------------------------------------------
      LOOP:  cpu time     12.8171: real time     12.9165

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.8731466E-03  (-0.1797144E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5545052 magnetization 

 Broyden mixing:
  rms(total) = 0.25053E-02    rms(broyden)= 0.25053E-02
  rms(prec ) = 0.53359E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6226
  3.5461  2.6230  2.2737  1.3663  1.2772  0.9341  0.9341  0.8246  0.8246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138446.32599427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.97154028
  PAW double counting   =     10837.11905591   -10862.14130435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1413.64689427
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92369977 eV

  energy without entropy =     -239.92369977  energy(sigma->0) =     -239.92369977


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




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


    POTLOK:  cpu time      0.3818: real time      0.3849
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     10.9834: real time     11.0586
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.7177: real time      0.7227
    MIXING:  cpu time      0.0163: real time      0.0164
    --------------------------------------------
      LOOP:  cpu time     12.1025: real time     12.1859

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.9052480E-03  (-0.4460665E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5542574 magnetization 

 Broyden mixing:
  rms(total) = 0.27246E-02    rms(broyden)= 0.27246E-02
  rms(prec ) = 0.49849E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6871
  4.5272  2.6013  2.2934  1.4939  1.4939  0.8867  0.8867  0.9195  0.9195  0.8485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138450.65110380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.98906092
  PAW double counting   =     10835.64867576   -10860.67474864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1409.33457568
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92279453 eV

  energy without entropy =     -239.92279453  energy(sigma->0) =     -239.92279453


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




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


    POTLOK:  cpu time      0.3837: real time      0.3861
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     11.0594: real time     11.1379
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.7196: real time      0.7244
    MIXING:  cpu time      0.0166: real time      0.0166
    --------------------------------------------
      LOOP:  cpu time     12.1830: real time     12.2688

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.8317844E-03  (-0.4611657E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5540568 magnetization 

 Broyden mixing:
  rms(total) = 0.19206E-02    rms(broyden)= 0.19206E-02
  rms(prec ) = 0.41432E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9661
  6.9821  2.8249  2.4603  2.1860  1.4412  1.0918  1.0918  0.9141  0.9141  0.8605
  0.8605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138455.36931293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99260671
  PAW double counting   =     10837.13820634   -10862.16212153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1404.62123826
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92196274 eV

  energy without entropy =     -239.92196274  energy(sigma->0) =     -239.92196274


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




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


    POTLOK:  cpu time      0.3842: real time      0.3870
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     10.9173: real time     10.9930
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.7149: real time      0.7195
    MIXING:  cpu time      0.0157: real time      0.0158
    --------------------------------------------
      LOOP:  cpu time     12.0357: real time     12.1190

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.8659147E-03  (-0.4470146E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5542297 magnetization 

 Broyden mixing:
  rms(total) = 0.17389E-02    rms(broyden)= 0.17389E-02
  rms(prec ) = 0.36454E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1019
  8.8930  2.9485  2.4998  2.1494  1.7442  1.4160  1.1336  0.9319  0.9319  0.8790
  0.8790  0.8166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138460.59787394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.98671883
  PAW double counting   =     10840.61569780   -10865.63592091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1399.38961553
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92109683 eV

  energy without entropy =     -239.92109683  energy(sigma->0) =     -239.92109683


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




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


    POTLOK:  cpu time      0.3800: real time      0.3830
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     11.0158: real time     11.0935
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.7176: real time      0.7217
    MIXING:  cpu time      0.0165: real time      0.0166
    --------------------------------------------
      LOOP:  cpu time     12.1329: real time     12.2178

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.2598272E-03  (-0.3218728E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5541656 magnetization 

 Broyden mixing:
  rms(total) = 0.17858E-02    rms(broyden)= 0.17857E-02
  rms(prec ) = 0.33884E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9846
  8.9382  2.9339  2.4831  2.0239  2.0239  1.4227  1.1458  0.9462  0.9462  0.8818
  0.8818  0.7934  0.3793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138464.36040741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99023975
  PAW double counting   =     10840.39698359   -10865.41661177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1395.63093809
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92083700 eV

  energy without entropy =     -239.92083700  energy(sigma->0) =     -239.92083700


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




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


    POTLOK:  cpu time      0.3826: real time      0.3855
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     11.6663: real time     11.7481
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.7188: real time      0.7233
    MIXING:  cpu time      0.0160: real time      0.0161
    --------------------------------------------
      LOOP:  cpu time     12.7867: real time     12.8761

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.5494534E-04  (-0.7161401E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5540101 magnetization 

 Broyden mixing:
  rms(total) = 0.12345E-02    rms(broyden)= 0.12345E-02
  rms(prec ) = 0.28880E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2773
 11.9352  3.6009  2.4563  2.4563  1.7807  1.7807  1.2764  1.2764  0.9341  0.9341
  0.8571  0.8571  0.9085  0.8281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138467.38230665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99316400
  PAW double counting   =     10839.14391178   -10864.16399446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1392.61156354
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92089194 eV

  energy without entropy =     -239.92089194  energy(sigma->0) =     -239.92089194


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




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


    POTLOK:  cpu time      0.3797: real time      0.3826
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     12.6901: real time     12.7823
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.7144: real time      0.7188
    MIXING:  cpu time      0.0170: real time      0.0171
    --------------------------------------------
      LOOP:  cpu time     13.8042: real time     13.9037

 eigenvalue-minimisations  :  2208
 total energy-change (2. order) : 0.2537757E-03  (-0.1273773E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5539602 magnetization 

 Broyden mixing:
  rms(total) = 0.15985E-02    rms(broyden)= 0.15985E-02
  rms(prec ) = 0.27542E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2995
 12.9234  3.7231  2.6373  2.4061  1.9836  1.9836  1.3483  1.3483  0.9566  0.9566
  0.9108  0.9108  0.8014  0.8014  0.8015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138472.21053462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99232131
  PAW double counting   =     10838.79628555   -10863.81541814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1387.78318919
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92063817 eV

  energy without entropy =     -239.92063817  energy(sigma->0) =     -239.92063817


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




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


    POTLOK:  cpu time      0.3799: real time      0.3829
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     11.3645: real time     11.4438
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.7225: real time      0.7274
    MIXING:  cpu time      0.0170: real time      0.0171
    --------------------------------------------
      LOOP:  cpu time     12.4876: real time     12.5748

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.1305040E-03  (-0.1820107E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5539709 magnetization 

 Broyden mixing:
  rms(total) = 0.13102E-02    rms(broyden)= 0.13101E-02
  rms(prec ) = 0.23379E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3956
 14.3391  4.6526  2.6931  2.3745  2.2350  2.2350  1.3609  1.3284  0.9702  0.9702
  0.8657  0.8657  0.8932  0.8932  0.8267  0.8267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138475.48286233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99422741
  PAW double counting   =     10837.87118386   -10862.89052961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1384.51242391
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92050766 eV

  energy without entropy =     -239.92050766  energy(sigma->0) =     -239.92050766


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




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


    POTLOK:  cpu time      0.3799: real time      0.3824
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     13.0731: real time     13.1806
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.7206: real time      0.7255
    MIXING:  cpu time      0.0198: real time      0.0199
    --------------------------------------------
      LOOP:  cpu time     14.1965: real time     14.3115

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) : 0.2255284E-03  (-0.1031547E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5539788 magnetization 

 Broyden mixing:
  rms(total) = 0.11715E-02    rms(broyden)= 0.11715E-02
  rms(prec ) = 0.19493E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6063
 16.8058  6.0449  3.0164  2.5188  2.3005  1.9130  1.9130  1.3671  1.2353  0.9665
  0.9665  0.9988  0.9248  0.9248  0.8165  0.8165  0.7778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138480.44412604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99644884
  PAW double counting   =     10837.67949189   -10862.69985414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1379.55213961
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92028214 eV

  energy without entropy =     -239.92028214  energy(sigma->0) =     -239.92028214


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




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


    POTLOK:  cpu time      0.3805: real time      0.3834
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     11.0043: real time     11.0819
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.7185: real time      0.7229
    MIXING:  cpu time      0.0179: real time      0.0180
    --------------------------------------------
      LOOP:  cpu time     12.1243: real time     12.2092

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1058398E-03  (-0.2751324E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5539117 magnetization 

 Broyden mixing:
  rms(total) = 0.11108E-02    rms(broyden)= 0.11108E-02
  rms(prec ) = 0.16922E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5898
 16.9691  6.7521  3.0932  2.6505  2.2974  2.1588  2.1588  1.4564  1.1508  1.0857
  1.0857  0.9348  0.9348  0.8408  0.8408  0.9077  0.7798  0.5193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138483.60738598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99991607
  PAW double counting   =     10837.30782483   -10862.32914083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1376.39128731
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92017630 eV

  energy without entropy =     -239.92017630  energy(sigma->0) =     -239.92017630


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




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


    POTLOK:  cpu time      0.3825: real time      0.3852
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     12.2776: real time     12.3666
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.7155: real time      0.7206
    MIXING:  cpu time      0.0176: real time      0.0177
    --------------------------------------------
      LOOP:  cpu time     13.3965: real time     13.4934

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) : 0.3362549E-05  (-0.8020195E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5538709 magnetization 

 Broyden mixing:
  rms(total) = 0.73437E-03    rms(broyden)= 0.73435E-03
  rms(prec ) = 0.12472E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0076
 21.8878  9.2643  4.5044  2.8320  2.4637  2.2528  1.6958  1.6958  1.3275  1.3275
  1.0525  0.9145  0.9145  0.9232  0.8793  0.8793  0.7711  0.7791  0.7791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138486.66057990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99915444
  PAW double counting   =     10838.26273132   -10863.28340592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1373.33796980
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92017293 eV

  energy without entropy =     -239.92017293  energy(sigma->0) =     -239.92017293


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




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


    POTLOK:  cpu time      0.3834: real time      0.3859
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     11.7367: real time     11.8218
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.7139: real time      0.7187
    MIXING:  cpu time      0.0211: real time      0.0212
    --------------------------------------------
      LOOP:  cpu time     12.8581: real time     12.9506

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.1483033E-04  (-0.9127880E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5539088 magnetization 

 Broyden mixing:
  rms(total) = 0.10678E-02    rms(broyden)= 0.10678E-02
  rms(prec ) = 0.13161E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9736
 22.6884  9.6325  4.6011  2.7819  2.4896  2.2342  1.8245  1.8245  1.4498  1.1387
  1.1387  0.9585  0.9585  0.8931  0.8931  0.8825  0.8464  0.8464  0.7489  0.6404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138489.86327298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99764748
  PAW double counting   =     10839.18232710   -10864.20182082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1370.13496546
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92018776 eV

  energy without entropy =     -239.92018776  energy(sigma->0) =     -239.92018776


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




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


    POTLOK:  cpu time      0.3840: real time      0.3863
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     10.6051: real time     10.6815
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.7148: real time      0.7195
    MIXING:  cpu time      0.0184: real time      0.0186
    --------------------------------------------
      LOOP:  cpu time     11.7255: real time     11.8092

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.7634806E-04  (-0.4029390E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5540349 magnetization 

 Broyden mixing:
  rms(total) = 0.12734E-02    rms(broyden)= 0.12733E-02
  rms(prec ) = 0.14570E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8289
 22.6579  9.6103  4.5811  2.7867  2.4886  2.2344  1.8170  1.8170  1.4451  1.1403
  1.1403  0.9584  0.9584  0.8900  0.8900  0.8513  0.8513  0.8717  0.7514  0.6397
  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138490.57820935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99882025
  PAW double counting   =     10838.75635014   -10863.77593688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1369.42118520
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92026411 eV

  energy without entropy =     -239.92026411  energy(sigma->0) =     -239.92026411


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




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


    POTLOK:  cpu time      0.3848: real time      0.3872
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     11.2532: real time     11.3354
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.7177: real time      0.7233
    MIXING:  cpu time      0.0190: real time      0.0191
    --------------------------------------------
      LOOP:  cpu time     12.3779: real time     12.4681

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.2123010E-04  (-0.2753608E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5539815 magnetization 

 Broyden mixing:
  rms(total) = 0.12079E-02    rms(broyden)= 0.12078E-02
  rms(prec ) = 0.13886E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7679
 23.2082  9.6358  4.5261  2.7215  2.4894  2.2694  1.8034  1.8034  1.4358  1.2375
  1.0793  0.9513  0.9513  0.9345  0.8989  0.8989  0.8286  0.8286  0.7582  0.6260
  0.5036  0.5036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138490.83916567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       428.00006889
  PAW double counting   =     10838.40907485   -10863.42886846
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1369.16129187
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92028534 eV

  energy without entropy =     -239.92028534  energy(sigma->0) =     -239.92028534


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




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


    POTLOK:  cpu time      0.3832: real time      0.3857
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     10.8105: real time     10.8871
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.7137: real time      0.7186
    MIXING:  cpu time      0.0211: real time      0.0212
    --------------------------------------------
      LOOP:  cpu time     11.9314: real time     12.0156

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1519903E-04  (-0.5446866E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5539707 magnetization 

 Broyden mixing:
  rms(total) = 0.10995E-02    rms(broyden)= 0.10995E-02
  rms(prec ) = 0.12880E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0225
 27.0658 10.8570  5.3090  2.9148  2.5387  2.2131  2.2131  2.2032  1.5812  0.9717
  0.9717  1.2180  1.2180  1.0200  1.0200  0.8885  0.8885  0.8736  0.8736  0.7677
  0.7433  0.7433  0.4244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138490.97594385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       428.00026486
  PAW double counting   =     10838.03931650   -10863.05902641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1369.02480857
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92030054 eV

  energy without entropy =     -239.92030054  energy(sigma->0) =     -239.92030054


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




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


    POTLOK:  cpu time      0.3819: real time      0.3843
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      9.9332: real time     10.0073
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.7169: real time      0.7221
    MIXING:  cpu time      0.0196: real time      0.0197
    --------------------------------------------
      LOOP:  cpu time     11.0548: real time     11.1366

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.1746089E-04  (-0.3244781E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5539543 magnetization 

 Broyden mixing:
  rms(total) = 0.72664E-03    rms(broyden)= 0.72664E-03
  rms(prec ) = 0.95401E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5846
 38.2032 13.2392  6.6677  3.0829  2.4699  2.4699  2.3164  1.9642  1.9642  1.4826
  0.8948  0.8948  1.1208  1.1208  0.9644  0.9644  0.9030  0.9030  0.8544  0.8544
  0.7703  0.7236  0.7236  0.4788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138491.75792293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       428.00034358
  PAW double counting   =     10838.08109764   -10863.10085858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1368.24287464
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92031800 eV

  energy without entropy =     -239.92031800  energy(sigma->0) =     -239.92031800


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




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


    POTLOK:  cpu time      0.3783: real time      0.3812
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     10.6806: real time     10.7587
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.7149: real time      0.7197
    MIXING:  cpu time      0.0214: real time      0.0215
    --------------------------------------------
      LOOP:  cpu time     11.7983: real time     11.8842

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1137968E-04  (-0.9261265E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5539011 magnetization 

 Broyden mixing:
  rms(total) = 0.48449E-03    rms(broyden)= 0.48449E-03
  rms(prec ) = 0.75435E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4624
 38.3652 13.3313  6.7298  3.1308  2.4489  2.3393  2.3393  2.0024  2.0024  1.5034
  0.8654  0.8654  1.1361  1.1361  0.9514  0.9514  0.9121  0.8688  0.8688  0.8066
  0.8066  0.6977  0.6977  0.5222  0.2808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138492.36736594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       428.00050243
  PAW double counting   =     10837.85573899   -10862.87541586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1367.63368593
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92032938 eV

  energy without entropy =     -239.92032938  energy(sigma->0) =     -239.92032938


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




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


    POTLOK:  cpu time      0.3810: real time      0.3834
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     10.4689: real time     10.5466
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.7183: real time      0.7231
    MIXING:  cpu time      0.0217: real time      0.0218
    --------------------------------------------
      LOOP:  cpu time     11.5929: real time     11.6780

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9503268E-05  (-0.5253294E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5538954 magnetization 

 Broyden mixing:
  rms(total) = 0.38100E-03    rms(broyden)= 0.38100E-03
  rms(prec ) = 0.68249E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4198
 39.1113 13.3712  6.6865  3.1214  2.4180  2.4180  2.3479  2.0112  2.0112  1.4922
  0.7778  0.7778  0.9617  0.9617  1.1470  1.1470  0.9776  0.9776  0.9130  0.9130
  0.8436  0.8436  0.7546  0.7319  0.7319  0.4667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138492.45909512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       428.00012184
  PAW double counting   =     10838.17757007   -10863.19722428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1367.54160832
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92033889 eV

  energy without entropy =     -239.92033889  energy(sigma->0) =     -239.92033889


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




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time      0.3813: real time      0.3838
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.4785: real time      8.5380
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.7181: real time      0.7221
    MIXING:  cpu time      0.0223: real time      0.0225
    --------------------------------------------
      LOOP:  cpu time      9.6035: real time      9.6697

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.3171995E-04  (-0.7793375E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5539169 magnetization 

 Broyden mixing:
  rms(total) = 0.31825E-03    rms(broyden)= 0.31825E-03
  rms(prec ) = 0.62379E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7092
 45.0566 13.9557  7.4184  4.2843  2.7096  2.3438  2.3438  2.3148  2.0398  2.0398
  1.4156  0.8628  0.8628  1.1798  1.1070  1.0288  1.0288  0.9905  0.9905  0.9157
  0.9157  0.8235  0.8235  0.7513  0.7513  0.7330  0.4612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138492.70739930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       428.00043018
  PAW double counting   =     10838.04125130   -10863.06115862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1367.29339109
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92037061 eV

  energy without entropy =     -239.92037061  energy(sigma->0) =     -239.92037061


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




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time      0.3788: real time      0.3814
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      9.7519: real time      9.8251
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.7194: real time      0.7239
    MIXING:  cpu time      0.0235: real time      0.0237
    --------------------------------------------
      LOOP:  cpu time     10.8766: real time     10.9572

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.4080814E-04  (-0.2396445E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5539295 magnetization 

 Broyden mixing:
  rms(total) = 0.64051E-03    rms(broyden)= 0.64051E-03
  rms(prec ) = 0.79225E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7202
 46.4274 14.3950  7.7447  5.0042  2.6854  2.6854  2.3602  2.1552  2.1552  1.7619
  1.3524  1.3524  0.8608  0.8608  1.0840  1.0840  1.1221  1.0002  1.0002  0.9270
  0.9270  0.8334  0.8334  0.8537  0.7599  0.7397  0.7397  0.4620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138493.43353297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       428.00070025
  PAW double counting   =     10838.40662816   -10863.42683905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1366.56726474
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92041141 eV

  energy without entropy =     -239.92041141  energy(sigma->0) =     -239.92041141


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




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time      0.3816: real time      0.3844
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      9.1496: real time      9.2153
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.7139: real time      0.7187
    MIXING:  cpu time      0.0228: real time      0.0230
    --------------------------------------------
      LOOP:  cpu time     10.2711: real time     10.3445

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) : 0.7582224E-05  (-0.1681034E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5538936 magnetization 

 Broyden mixing:
  rms(total) = 0.66990E-03    rms(broyden)= 0.66990E-03
  rms(prec ) = 0.79899E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7618
 47.4687 14.8274  8.2918  5.5742  2.8473  2.8473  2.2861  2.2071  2.2071  1.8676
  1.8676  1.5443  0.8769  0.8769  1.1712  1.1712  1.0197  1.0197  1.0429  0.9810
  0.9810  0.8871  0.8871  0.8250  0.8250  0.7463  0.7463  0.7362  0.4617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138493.83183607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       428.00103826
  PAW double counting   =     10838.67457771   -10863.69481707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1366.16926359
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92040383 eV

  energy without entropy =     -239.92040383  energy(sigma->0) =     -239.92040383


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




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time      0.3787: real time      0.3811
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     10.8770: real time     10.9511
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.7174: real time      0.7224
    MIXING:  cpu time      0.0315: real time      0.0317
    --------------------------------------------
      LOOP:  cpu time     12.0075: real time     12.0892

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.9245996E-05  (-0.4585434E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5538518 magnetization 

 Broyden mixing:
  rms(total) = 0.88934E-03    rms(broyden)= 0.88934E-03
  rms(prec ) = 0.96194E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7831
 49.2787 15.1842  9.0405  5.5458  3.0494  3.0494  2.3103  2.3103  2.1741  2.0477
  2.0477  1.5616  0.8663  0.8663  1.2178  1.2178  0.9516  0.9516  0.9894  0.9894
  0.8931  0.8931  0.9254  0.8183  0.8183  0.7425  0.7425  0.7739  0.7739  0.4618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138494.75524091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       428.00104503
  PAW double counting   =     10838.89566689   -10863.91545957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1365.24630295
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92039459 eV

  energy without entropy =     -239.92039459  energy(sigma->0) =     -239.92039459


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




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time      0.3794: real time      0.3817
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     10.6043: real time     10.6826
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.7143: real time      0.7205
    MIXING:  cpu time      0.0261: real time      0.0263
    --------------------------------------------
      LOOP:  cpu time     11.7272: real time     11.8143

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6985980E-05  (-0.1723484E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5538742 magnetization 

 Broyden mixing:
  rms(total) = 0.13608E-02    rms(broyden)= 0.13608E-02
  rms(prec ) = 0.14048E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6918
 49.2073 15.3863  9.1754  5.6691  3.1656  2.7741  2.3268  2.3268  2.1306  2.1306
  1.9268  1.6847  0.8553  0.8553  1.2479  1.2479  0.9350  0.9350  1.0034  1.0034
  0.9413  0.8980  0.8980  0.8323  0.8323  0.7445  0.7469  0.7469  0.6782  0.6782
  0.4617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138495.16719909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       428.00073749
  PAW double counting   =     10838.95511049   -10863.97467277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1364.83427462
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92040157 eV

  energy without entropy =     -239.92040157  energy(sigma->0) =     -239.92040157


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




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time      0.3785: real time      0.3815
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time      8.6186: real time      8.6798
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.7162: real time      0.7211
    MIXING:  cpu time      0.0266: real time      0.0268
    --------------------------------------------
      LOOP:  cpu time      9.7428: real time      9.8122

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.2923949E-05  (-0.8998298E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5538923 magnetization 

 Broyden mixing:
  rms(total) = 0.12999E-02    rms(broyden)= 0.12999E-02
  rms(prec ) = 0.13431E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6011
 49.0629 15.3818  9.1114  5.6814  3.2175  2.8772  2.2704  2.2704  2.1538  2.1538
  2.0074  1.6352  0.8654  0.8654  0.8724  0.8724  1.2440  1.2440  0.9421  0.9421
  1.0053  1.0053  0.9265  0.8952  0.8952  0.8298  0.8298  0.7488  0.7488  0.7463
  0.4616  0.4730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138495.27939024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       428.00070142
  PAW double counting   =     10838.71643202   -10863.73598628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1364.72205834
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92040450 eV

  energy without entropy =     -239.92040450  energy(sigma->0) =     -239.92040450


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




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time      0.3808: real time      0.3836
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time      8.6504: real time      8.7164
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.7423: real time      0.7521
    MIXING:  cpu time      0.0288: real time      0.0290
    --------------------------------------------
      LOOP:  cpu time      9.8052: real time      9.8840

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.1758534E-04  (-0.1198578E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5539191 magnetization 

 Broyden mixing:
  rms(total) = 0.10284E-02    rms(broyden)= 0.10284E-02
  rms(prec ) = 0.10728E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6625
 49.4249 15.9006 10.0654  6.4226  3.4676  2.3044  2.3044  2.6711  2.4996  2.2967
  2.2967  1.5865  1.5865  1.4450  0.8715  0.8715  1.1744  1.0517  1.0517  1.0676
  1.0676  0.9433  0.9222  0.9222  0.7688  0.7688  0.8320  0.8320  0.7504  0.7504
  0.7407  0.7407  0.4617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138495.52625971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       428.00063944
  PAW double counting   =     10838.42642824   -10863.44612830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1364.47499867
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92042208 eV

  energy without entropy =     -239.92042208  energy(sigma->0) =     -239.92042208


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




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4270: real time      0.4298
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     13.4549: real time     13.5473
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.7205: real time      0.7254
    MIXING:  cpu time      0.0286: real time      0.0288
    --------------------------------------------
      LOOP:  cpu time     14.6365: real time     14.7367

 eigenvalue-minimisations  :  2344
 total energy-change (2. order) :-0.4572318E-04  (-0.1675246E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5540127 magnetization 

 Broyden mixing:
  rms(total) = 0.16051E-02    rms(broyden)= 0.16051E-02
  rms(prec ) = 0.16209E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5941
 49.7426 15.9657 10.4577  6.4616  3.6429  2.7061  2.2900  2.2900  2.5246  2.1613
  2.1613  1.6440  1.6440  1.4357  0.8696  0.8696  0.9846  0.9846  1.1829  1.0977
  1.0977  0.7841  0.7841  0.9157  0.9157  0.9154  0.8407  0.8407  0.7294  0.7294
  0.7309  0.6693  0.6693  0.4617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138496.30022714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       428.00086498
  PAW double counting   =     10837.44545147   -10862.46549711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1363.70095693
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92046780 eV

  energy without entropy =     -239.92046780  energy(sigma->0) =     -239.92046780


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




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time      0.3846: real time      0.3870
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     11.0121: real time     11.0874
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.7171: real time      0.7214
    MIXING:  cpu time      0.0304: real time      0.0306
    --------------------------------------------
      LOOP:  cpu time     12.1474: real time     12.2297

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4687305E-05  (-0.1903252E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5539819 magnetization 

 Broyden mixing:
  rms(total) = 0.18184E-02    rms(broyden)= 0.18184E-02
  rms(prec ) = 0.18333E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5126
 49.6653 15.9814 10.5129  6.5451  3.6925  2.5986  2.5986  2.3305  2.3305  2.1301
  2.1301  1.7518  1.7518  1.3770  0.8682  0.8682  1.2244  0.8724  0.8724  1.0660
  1.0660  0.9595  0.9595  0.9125  0.9125  0.8999  0.8349  0.8349  0.7427  0.7427
  0.7434  0.7434  0.4618  0.4804  0.4804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138496.36659824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       428.00087133
  PAW double counting   =     10837.45120430   -10862.47122820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1363.63461860
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92047249 eV

  energy without entropy =     -239.92047249  energy(sigma->0) =     -239.92047249


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




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time      0.3846: real time      0.3874
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      8.6796: real time      8.7401
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.7114: real time      0.7169
    MIXING:  cpu time      0.0349: real time      0.0352
    --------------------------------------------
      LOOP:  cpu time      9.8141: real time      9.8832

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.1139588E-04  (-0.2509723E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5539864 magnetization 

 Broyden mixing:
  rms(total) = 0.17638E-02    rms(broyden)= 0.17638E-02
  rms(prec ) = 0.17770E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6311
 50.4428 16.4054 12.4392  7.2879  4.6416  2.9595  2.2678  2.2678  2.4023  2.3474
  2.3474  1.8852  1.8852  1.3839  1.3839  1.3845  0.8733  0.8733  1.1975  1.0016
  1.0016  1.0375  1.0375  0.9357  0.9357  0.9368  0.8549  0.8549  0.7890  0.7890
  0.7468  0.7437  0.7437  0.4617  0.5874  0.5874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138496.47435978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       428.00103260
  PAW double counting   =     10837.35546235   -10862.37550161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1363.52701437
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92048389 eV

  energy without entropy =     -239.92048389  energy(sigma->0) =     -239.92048389


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




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time      0.3830: real time      0.3861
    SETDIJ:  cpu time      0.0027: real time      0.0028
     EDDAV:  cpu time     11.0911: real time     11.1666
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.7169: real time      0.7211
    MIXING:  cpu time      0.0323: real time      0.0328
    --------------------------------------------
      LOOP:  cpu time     12.2263: real time     12.3097

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.2062975E-04  (-0.8949731E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5539445 magnetization 

 Broyden mixing:
  rms(total) = 0.96084E-03    rms(broyden)= 0.96084E-03
  rms(prec ) = 0.96968E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5512
 50.4528 16.3924 12.5584  7.2315  4.6587  3.0114  2.3760  2.3760  2.4214  2.3163
  2.3163  1.9051  1.9051  1.3209  1.3209  1.4236  0.8732  0.8732  1.1697  1.0001
  1.0001  1.0443  1.0443  0.9329  0.9329  0.8792  0.8560  0.8560  0.7817  0.7817
  0.7405  0.7405  0.7372  0.5901  0.5901  0.4617  0.5207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138496.95403431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       428.00095162
  PAW double counting   =     10837.78083488   -10862.80074992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1363.04740372
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92050452 eV

  energy without entropy =     -239.92050452  energy(sigma->0) =     -239.92050452


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




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    POTLOK:  cpu time      0.3859: real time      0.3884
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     10.9552: real time     11.0342
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.7174: real time      0.7231
    MIXING:  cpu time      0.0350: real time      0.0352
    --------------------------------------------
      LOOP:  cpu time     12.0969: real time     12.1843

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1078395E-04  (-0.1183851E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5538751 magnetization 

 Broyden mixing:
  rms(total) = 0.90902E-03    rms(broyden)= 0.90901E-03
  rms(prec ) = 0.91729E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4885
 50.5053 16.4501 12.7619  7.2715  4.7629  3.0057  2.2583  2.2583  2.4263  2.3520
  2.3520  2.1004  1.6612  1.3835  1.3835  1.3906  0.8724  0.8724  1.2201  0.9869
  0.9869  1.0618  1.0618  0.6929  0.6929  0.9313  0.9313  0.8751  0.8496  0.8496
  0.7609  0.7340  0.7340  0.7247  0.7247  0.4617  0.6079  0.6079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138497.08432706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       428.00091951
  PAW double counting   =     10838.27913672   -10863.29901283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1362.91712857
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92051530 eV

  energy without entropy =     -239.92051530  energy(sigma->0) =     -239.92051530


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




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    POTLOK:  cpu time      0.3849: real time      0.3887
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      8.6121: real time      8.6851
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.7156: real time      0.7211
    MIXING:  cpu time      0.0358: real time      0.0365
    --------------------------------------------
      LOOP:  cpu time      9.7517: real time      9.8347

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.6988270E-05  (-0.7132678E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5538819 magnetization 

 Broyden mixing:
  rms(total) = 0.75429E-03    rms(broyden)= 0.75429E-03
  rms(prec ) = 0.76107E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5697
 50.9463 17.8444 13.4839  7.8277  5.4235  3.2158  2.4031  2.4031  2.6493  2.4394
  2.4394  2.2613  1.7862  1.7862  1.1473  1.1473  1.3983  0.8739  0.8739  1.1836
  0.9935  0.9935  1.0835  1.0835  1.0640  0.9079  0.9079  0.8925  0.8925  0.8014
  0.8014  0.7493  0.7437  0.7437  0.6842  0.6842  0.4617  0.5980  0.5980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138497.22611600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       428.00092448
  PAW double counting   =     10838.25556706   -10863.27550089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1362.77529387
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92052229 eV

  energy without entropy =     -239.92052229  energy(sigma->0) =     -239.92052229


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




--------------------------------------- Iteration      1(  41)  ---------------------------------------


    POTLOK:  cpu time      0.3855: real time      0.3885
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      9.8106: real time      9.8800
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.7172: real time      0.7229
    MIXING:  cpu time      0.0380: real time      0.0382
    --------------------------------------------
      LOOP:  cpu time     10.9545: real time     11.0327

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.1951318E-04  (-0.2005221E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5538884 magnetization 

 Broyden mixing:
  rms(total) = 0.38689E-03    rms(broyden)= 0.38688E-03
  rms(prec ) = 0.39097E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7477
 51.9454 23.2136 14.0226  9.1850  6.2058  3.4064  2.5419  2.5419  2.5472  2.3512
  2.3512  2.1917  2.1917  1.9267  1.5486  1.1369  1.1369  0.8738  0.8738  1.2051
  1.2051  1.0128  1.0128  1.0041  1.0041  0.7694  0.7694  0.9084  0.9084  0.8853
  0.8437  0.8437  0.7445  0.7445  0.7617  0.7180  0.7180  0.4617  0.5965  0.5965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138497.64646232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       428.00065004
  PAW double counting   =     10838.34400301   -10863.36380249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1362.35482697
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92054180 eV

  energy without entropy =     -239.92054180  energy(sigma->0) =     -239.92054180


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




--------------------------------------- Iteration      1(  42)  ---------------------------------------


    POTLOK:  cpu time      0.3822: real time      0.3847
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     10.6334: real time     10.7083
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.7132: real time      0.7183
    MIXING:  cpu time      0.0396: real time      0.0400
    --------------------------------------------
      LOOP:  cpu time     11.7716: real time     11.8544

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.5940597E-05  (-0.5508968E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5538795 magnetization 

 Broyden mixing:
  rms(total) = 0.51160E-03    rms(broyden)= 0.51160E-03
  rms(prec ) = 0.51579E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6931
 52.0943 24.1517 14.0537  9.3143  6.2243  3.4226  2.4963  2.4963  2.5860  2.4644
  2.4644  2.0994  2.0196  2.0196  1.4834  1.1102  1.1102  0.8736  0.8736  1.2036
  1.2036  0.9942  0.9942  0.8274  0.8274  0.9984  0.9984  0.9058  0.9058  0.8578
  0.8578  0.8294  0.8294  0.7439  0.7439  0.7407  0.6003  0.6003  0.4617  0.3729
  0.5635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138497.81477889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       428.00075542
  PAW double counting   =     10838.51979323   -10863.53966589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1362.18654854
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92054774 eV

  energy without entropy =     -239.92054774  energy(sigma->0) =     -239.92054774


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




--------------------------------------- Iteration      1(  43)  ---------------------------------------


    POTLOK:  cpu time      0.3825: real time      0.3856
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time      8.2756: real time      8.3469
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      8.6610: real time      8.7354

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.6339469E-06  (-0.7840208E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5538795 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.78747364
  Ewald energy   TEWEN  =    134070.03223510
  -Hartree energ DENC   =   -138497.81254716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       428.00071908
  PAW double counting   =     10838.46941358   -10863.48928974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1362.18874106
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.92054838 eV

  energy without entropy =     -239.92054838  energy(sigma->0) =     -239.92054838


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -58.6198       2 -58.6330       3 -58.6320       4 -58.6320       5 -58.6345
       6 -58.6367       7 -58.6198       8 -58.6330       9 -58.6356      10 -58.6356
      11 -58.6367      12 -58.6345      13 -42.3056      14 -42.3067      15 -42.3042
      16 -42.3031      17 -42.3511      18 -42.3067      19 -42.3031      20 -42.3042
      21 -42.3065      22 -42.3511      23 -42.3065      24 -42.3056      25 -72.2247
      26 -72.2256      27 -72.2219      28 -72.2219      29 -72.2266      30 -72.2231
      31 -72.2247      32 -72.2256      33 -72.2266      34 -72.2389      35 -72.2231
      36 -72.2389
 
 
 
 E-fermi :  -6.6177     XC(G=0):  -3.3605     alpha+bet : -2.2823

 Fermi energy:        -6.6176787570

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.5358      2.00000
      2     -21.5246      2.00000
      3     -21.5047      2.00000
      4     -21.4791      2.00000
      5     -21.4493      2.00000
      6     -21.4174      2.00000
      7     -21.3856      2.00000
      8     -21.3559      2.00000
      9     -21.3299      2.00000
     10     -21.3087      2.00000
     11     -21.2934      2.00000
     12     -21.2827      2.00000
     13     -12.5575      2.00000
     14     -12.5574      2.00000
     15     -12.5480      2.00000
     16     -12.5475      2.00000
     17     -12.5460      2.00000
     18     -12.5426      2.00000
     19     -12.5359      2.00000
     20     -12.5270      2.00000
     21     -12.5172      2.00000
     22     -12.5077      2.00000
     23     -12.5000      2.00000
     24     -12.4936      2.00000
     25      -8.6744      2.00000
     26      -8.6740      2.00000
     27      -8.6451      2.00000
     28      -8.6436      2.00000
     29      -8.6033      2.00000
     30      -8.6022      2.00000
     31      -8.5634      2.00000
     32      -8.5163      2.00000
     33      -8.4631      2.00000
     34      -8.4127      2.00000
     35      -8.3711      2.00000
     36      -8.3422      2.00000
     37      -7.9986      2.00000
     38      -7.9127      2.00000
     39      -7.7924      2.00000
     40      -7.6544      2.00000
     41      -7.5929      2.00000
     42      -7.5607      2.00000
     43      -7.5084      2.00000
     44      -7.5071      2.00000
     45      -7.4363      2.00000
     46      -7.3617      2.00000
     47      -7.3522      2.00000
     48      -7.2595      2.00000
     49      -7.2202      2.00000
     50      -7.1638      2.00000
     51      -7.0891      2.00000
     52      -7.0708      2.00000
     53      -6.9859      2.00000
     54      -6.9731      2.00000
     55      -6.9143      2.00000
     56      -6.8766      2.00000
     57      -6.8601      2.00000
     58      -6.8250      2.00000
     59      -6.8041      2.00000
     60      -6.7578      2.00000
     61       0.5729      0.00000
     62       0.6147      0.00000
     63       0.6887      0.00000
     64       0.7942      0.00000
     65       0.9301      0.00000
     66       1.0746      0.00000
     67       1.0909      0.00000
     68       1.1138      0.00000
     69       1.1794      0.00000
     70       1.2613      0.00000
     71       1.2672      0.00000
     72       1.3735      0.00000
     73       1.3962      0.00000
     74       1.4761      0.00000
     75       1.4930      0.00000
     76       1.5829      0.00000
     77       1.6195      0.00000
     78       1.7459      0.00000
     79       1.7545      0.00000
     80       1.8003      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.5030      2.00000
      2     -21.4938      2.00000
      3     -21.4772      2.00000
      4     -21.4560      2.00000
      5     -21.4314      2.00000
      6     -21.4052      2.00000
      7     -21.3793      2.00000
      8     -21.3554      2.00000
      9     -21.3346      2.00000
     10     -21.3180      2.00000
     11     -21.3062      2.00000
     12     -21.2977      2.00000
     13     -12.5373      2.00000
     14     -12.5373      2.00000
     15     -12.5300      2.00000
     16     -12.5276      2.00000
     17     -12.5223      2.00000
     18     -12.5158      2.00000
     19     -12.5085      2.00000
     20     -12.5010      2.00000
     21     -12.4942      2.00000
     22     -12.4888      2.00000
     23     -12.4849      2.00000
     24     -12.4813      2.00000
     25      -8.6052      2.00000
     26      -8.6048      2.00000
     27      -8.5959      2.00000
     28      -8.5924      2.00000
     29      -8.5880      2.00000
     30      -8.5687      2.00000
     31      -8.5401      2.00000
     32      -8.5066      2.00000
     33      -8.4715      2.00000
     34      -8.4385      2.00000
     35      -8.4114      2.00000
     36      -8.3920      2.00000
     37      -7.9797      2.00000
     38      -7.9747      2.00000
     39      -7.9336      2.00000
     40      -7.9117      2.00000
     41      -7.8399      2.00000
     42      -7.7690      2.00000
     43      -7.6804      2.00000
     44      -7.6112      2.00000
     45      -7.5307      2.00000
     46      -7.4988      2.00000
     47      -7.3903      2.00000
     48      -7.3655      2.00000
     49      -7.2485      2.00000
     50      -7.2320      2.00000
     51      -7.1148      2.00000
     52      -7.1094      2.00000
     53      -7.0112      2.00000
     54      -6.9951      2.00000
     55      -6.9105      2.00000
     56      -6.8622      2.00000
     57      -6.8195      2.00000
     58      -6.8121      2.00000
     59      -6.7754      2.00000
     60      -6.7735      2.00000
     61       0.5848      0.00000
     62       0.5861      0.00000
     63       0.6357      0.00000
     64       0.6434      0.00000
     65       0.7010      0.00000
     66       0.7514      0.00000
     67       0.8523      0.00000
     68       0.9489      0.00000
     69       1.0456      0.00000
     70       1.0771      0.00000
     71       1.2090      0.00000
     72       1.2382      0.00000
     73       1.3856      0.00000
     74       1.4099      0.00000
     75       1.5578      0.00000
     76       1.5768      0.00000
     77       1.7082      0.00000
     78       1.7163      0.00000
     79       1.8256      0.00000
     80       1.8968      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.4253      2.00000
      2     -21.4217      2.00000
      3     -21.4140      2.00000
      4     -21.4046      2.00000
      5     -21.3940      2.00000
      6     -21.3830      2.00000
      7     -21.3726      2.00000
      8     -21.3635      2.00000
      9     -21.3561      2.00000
     10     -21.3509      2.00000
     11     -21.3484      2.00000
     12     -21.3463      2.00000
     13     -12.5010      2.00000
     14     -12.5007      2.00000
     15     -12.4924      2.00000
     16     -12.4862      2.00000
     17     -12.4780      2.00000
     18     -12.4725      2.00000
     19     -12.4694      2.00000
     20     -12.4690      2.00000
     21     -12.4633      2.00000
     22     -12.4633      2.00000
     23     -12.4576      2.00000
     24     -12.4575      2.00000
     25      -8.5818      2.00000
     26      -8.5610      2.00000
     27      -8.5265      2.00000
     28      -8.5112      2.00000
     29      -8.5108      2.00000
     30      -8.5087      2.00000
     31      -8.5053      2.00000
     32      -8.4928      2.00000
     33      -8.4843      2.00000
     34      -8.4713      2.00000
     35      -8.4432      2.00000
     36      -8.4414      2.00000
     37      -8.2131      2.00000
     38      -8.2106      2.00000
     39      -8.1220      2.00000
     40      -8.1180      2.00000
     41      -7.9933      2.00000
     42      -7.9916      2.00000
     43      -7.8426      2.00000
     44      -7.8390      2.00000
     45      -7.6797      2.00000
     46      -7.6665      2.00000
     47      -7.5052      2.00000
     48      -7.4985      2.00000
     49      -7.3549      2.00000
     50      -7.3141      2.00000
     51      -7.1719      2.00000
     52      -7.1336      2.00000
     53      -7.0238      2.00000
     54      -7.0127      2.00000
     55      -6.9089      2.00000
     56      -6.9040      2.00000
     57      -6.8250      2.00000
     58      -6.8231      2.00000
     59      -6.7727      2.00000
     60      -6.7723      2.00000
     61       0.3226      0.00000
     62       0.3227      0.00000
     63       0.3959      0.00000
     64       0.3960      0.00000
     65       0.5150      0.00000
     66       0.5151      0.00000
     67       0.6696      0.00000
     68       0.6709      0.00000
     69       0.8403      0.00000
     70       0.8534      0.00000
     71       1.0114      0.00000
     72       1.1142      0.00000
     73       1.2211      0.00000
     74       1.3465      0.00000
     75       1.5134      0.00000
     76       1.6271      0.00000
     77       1.7403      0.00000
     78       1.7663      0.00000
     79       1.9028      0.00000
     80       1.9157      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.4945      2.00000
      2     -21.4852      2.00000
      3     -21.4684      2.00000
      4     -21.4469      2.00000
      5     -21.4220      2.00000
      6     -21.3956      2.00000
      7     -21.3695      2.00000
      8     -21.3455      2.00000
      9     -21.3247      2.00000
     10     -21.3082      2.00000
     11     -21.2965      2.00000
     12     -21.2880      2.00000
     13     -12.8120      2.00000
     14     -12.8120      2.00000
     15     -12.8010      2.00000
     16     -12.8010      2.00000
     17     -12.7981      2.00000
     18     -12.7973      2.00000
     19     -12.7941      2.00000
     20     -12.7906      2.00000
     21     -12.7900      2.00000
     22     -12.7833      2.00000
     23     -12.7768      2.00000
     24     -12.7710      2.00000
     25      -8.2466      2.00000
     26      -8.2465      2.00000
     27      -8.2153      2.00000
     28      -8.2151      2.00000
     29      -8.1671      2.00000
     30      -8.1649      2.00000
     31      -8.1193      2.00000
     32      -8.1014      2.00000
     33      -8.0550      2.00000
     34      -8.0127      2.00000
     35      -7.9729      2.00000
     36      -7.9451      2.00000
     37      -7.8514      2.00000
     38      -7.7582      2.00000
     39      -7.6449      2.00000
     40      -7.5234      2.00000
     41      -7.4938      2.00000
     42      -7.4662      2.00000
     43      -7.4200      2.00000
     44      -7.4004      2.00000
     45      -7.3595      2.00000
     46      -7.2883      2.00000
     47      -7.2814      2.00000
     48      -7.2107      2.00000
     49      -7.1709      2.00000
     50      -7.1317      2.00000
     51      -7.0727      2.00000
     52      -7.0562      2.00000
     53      -6.9898      2.00000
     54      -6.9883      2.00000
     55      -6.9320      2.00000
     56      -6.9242      2.00000
     57      -6.8900      2.00000
     58      -6.8772      2.00000
     59      -6.8628      2.00000
     60      -6.8479      2.00000
     61       0.4138      0.00000
     62       0.4166      0.00000
     63       0.4456      0.00000
     64       0.4496      0.00000
     65       0.5073      0.00000
     66       0.6116      0.00000
     67       0.7591      0.00000
     68       0.9199      0.00000
     69       0.9433      0.00000
     70       0.9440      0.00000
     71       0.9867      0.00000
     72       1.0466      0.00000
     73       1.1228      0.00000
     74       1.1526      0.00000
     75       1.2132      0.00000
     76       1.3137      0.00000
     77       1.3691      0.00000
     78       1.4185      0.00000
     79       1.5204      0.00000
     80       1.5666      0.00000

 k-point     5 :       0.2000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.4659      2.00000
      2     -21.4584      2.00000
      3     -21.4443      2.00000
      4     -21.4265      2.00000
      5     -21.4060      2.00000
      6     -21.3843      2.00000
      7     -21.3630      2.00000
      8     -21.3436      2.00000
      9     -21.3270      2.00000
     10     -21.3141      2.00000
     11     -21.3051      2.00000
     12     -21.2985      2.00000
     13     -12.7895      2.00000
     14     -12.7895      2.00000
     15     -12.7775      2.00000
     16     -12.7774      2.00000
     17     -12.7755      2.00000
     18     -12.7742      2.00000
     19     -12.7715      2.00000
     20     -12.7681      2.00000
     21     -12.7647      2.00000
     22     -12.7618      2.00000
     23     -12.7594      2.00000
     24     -12.7568      2.00000
     25      -8.1904      2.00000
     26      -8.1895      2.00000
     27      -8.1683      2.00000
     28      -8.1653      2.00000
     29      -8.1412      2.00000
     30      -8.1368      2.00000
     31      -8.1225      2.00000
     32      -8.0971      2.00000
     33      -8.0693      2.00000
     34      -8.0404      2.00000
     35      -8.0145      2.00000
     36      -7.9948      2.00000
     37      -7.8370      2.00000
     38      -7.8284      2.00000
     39      -7.7971      2.00000
     40      -7.7568      2.00000
     41      -7.6907      2.00000
     42      -7.6322      2.00000
     43      -7.5602      2.00000
     44      -7.5019      2.00000
     45      -7.4379      2.00000
     46      -7.4048      2.00000
     47      -7.3224      2.00000
     48      -7.2951      2.00000
     49      -7.2087      2.00000
     50      -7.1886      2.00000
     51      -7.1048      2.00000
     52      -7.0936      2.00000
     53      -7.0181      2.00000
     54      -7.0154      2.00000
     55      -6.9524      2.00000
     56      -6.9212      2.00000
     57      -6.8914      2.00000
     58      -6.8855      2.00000
     59      -6.8603      2.00000
     60      -6.8588      2.00000
     61       0.4216      0.00000
     62       0.4232      0.00000
     63       0.4507      0.00000
     64       0.4585      0.00000
     65       0.4970      0.00000
     66       0.5137      0.00000
     67       0.5503      0.00000
     68       0.6271      0.00000
     69       0.7023      0.00000
     70       0.7257      0.00000
     71       0.8136      0.00000
     72       0.8437      0.00000
     73       0.9556      0.00000
     74       0.9772      0.00000
     75       1.1079      0.00000
     76       1.1181      0.00000
     77       1.2450      0.00000
     78       1.2524      0.00000
     79       1.3643      0.00000
     80       1.4638      0.00000

 k-point     6 :       0.4000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.3997      2.00000
      2     -21.3968      2.00000
      3     -21.3902      2.00000
      4     -21.3822      2.00000
      5     -21.3733      2.00000
      6     -21.3641      2.00000
      7     -21.3556      2.00000
      8     -21.3481      2.00000
      9     -21.3421      2.00000
     10     -21.3376      2.00000
     11     -21.3360      2.00000
     12     -21.3349      2.00000
     13     -12.7564      2.00000
     14     -12.7562      2.00000
     15     -12.7483      2.00000
     16     -12.7434      2.00000
     17     -12.7389      2.00000
     18     -12.7377      2.00000
     19     -12.7330      2.00000
     20     -12.7309      2.00000
     21     -12.7259      2.00000
     22     -12.7249      2.00000
     23     -12.7194      2.00000
     24     -12.7192      2.00000
     25      -8.1644      2.00000
     26      -8.1492      2.00000
     27      -8.1471      2.00000
     28      -8.1469      2.00000
     29      -8.1317      2.00000
     30      -8.1316      2.00000
     31      -8.1208      2.00000
     32      -8.1169      2.00000
     33      -8.1120      2.00000
     34      -8.1035      2.00000
     35      -8.0572      2.00000
     36      -8.0295      2.00000
     37      -8.0111      2.00000
     38      -7.9664      2.00000
     39      -7.9332      2.00000
     40      -7.8933      2.00000
     41      -7.8245      2.00000
     42      -7.7993      2.00000
     43      -7.6959      2.00000
     44      -7.6858      2.00000
     45      -7.5597      2.00000
     46      -7.5505      2.00000
     47      -7.4249      2.00000
     48      -7.4151      2.00000
     49      -7.2969      2.00000
     50      -7.2761      2.00000
     51      -7.1635      2.00000
     52      -7.1350      2.00000
     53      -7.0543      2.00000
     54      -7.0461      2.00000
     55      -6.9736      2.00000
     56      -6.9701      2.00000
     57      -6.9174      2.00000
     58      -6.9161      2.00000
     59      -6.8834      2.00000
     60      -6.8831      2.00000
     61       0.1764      0.00000
     62       0.1772      0.00000
     63       0.2087      0.00000
     64       0.2118      0.00000
     65       0.2627      0.00000
     66       0.2705      0.00000
     67       0.3311      0.00000
     68       0.3488      0.00000
     69       0.3970      0.00000
     70       0.4448      0.00000
     71       0.5320      0.00000
     72       0.6107      0.00000
     73       0.8287      0.00000
     74       0.9071      0.00000
     75       1.0209      0.00000
     76       1.1396      0.00000
     77       1.2525      0.00000
     78       1.2527      0.00000
     79       1.3692      0.00000
     80       1.3777      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.4018      2.00000
      2     -21.3978      2.00000
      3     -21.3896      2.00000
      4     -21.3797      2.00000
      5     -21.3686      2.00000
      6     -21.3573      2.00000
      7     -21.3467      2.00000
      8     -21.3376      2.00000
      9     -21.3304      2.00000
     10     -21.3252      2.00000
     11     -21.3231      2.00000
     12     -21.3214      2.00000
     13     -13.1651      2.00000
     14     -13.1650      2.00000
     15     -13.1579      2.00000
     16     -13.1572      2.00000
     17     -13.1531      2.00000
     18     -13.1517      2.00000
     19     -13.1462      2.00000
     20     -13.1442      2.00000
     21     -13.1399      2.00000
     22     -13.1375      2.00000
     23     -13.1340      2.00000
     24     -13.1314      2.00000
     25      -7.6323      2.00000
     26      -7.6312      2.00000
     27      -7.6128      2.00000
     28      -7.6087      2.00000
     29      -7.5816      2.00000
     30      -7.5716      2.00000
     31      -7.5483      2.00000
     32      -7.5168      2.00000
     33      -7.4695      2.00000
     34      -7.4238      2.00000
     35      -7.3779      2.00000
     36      -7.3699      2.00000
     37      -7.3370      2.00000
     38      -7.3164      2.00000
     39      -7.2632      2.00000
     40      -7.2521      2.00000
     41      -7.2385      2.00000
     42      -7.2153      2.00000
     43      -7.2065      2.00000
     44      -7.1861      2.00000
     45      -7.1535      2.00000
     46      -7.1533      2.00000
     47      -7.1230      2.00000
     48      -7.1198      2.00000
     49      -7.1014      2.00000
     50      -7.0932      2.00000
     51      -7.0882      2.00000
     52      -7.0650      2.00000
     53      -7.0624      2.00000
     54      -7.0605      2.00000
     55      -7.0405      2.00000
     56      -7.0400      2.00000
     57      -7.0382      2.00000
     58      -7.0218      2.00000
     59      -7.0114      2.00000
     60      -7.0045      2.00000
     61       0.0413      0.00000
     62       0.0455      0.00000
     63       0.0962      0.00000
     64       0.1042      0.00000
     65       0.2047      0.00000
     66       0.2078      0.00000
     67       0.3230      0.00000
     68       0.3665      0.00000
     69       0.4242      0.00000
     70       0.5550      0.00000
     71       0.7448      0.00000
     72       0.7809      0.00000
     73       0.7817      0.00000
     74       0.7873      0.00000
     75       0.7922      0.00000
     76       0.7970      0.00000
     77       0.8209      0.00000
     78       0.8591      0.00000
     79       0.8948      0.00000
     80       0.9085      0.00000

 k-point     8 :       0.2000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.3849      2.00000
      2     -21.3818      2.00000
      3     -21.3749      2.00000
      4     -21.3667      2.00000
      5     -21.3574      2.00000
      6     -21.3481      2.00000
      7     -21.3394      2.00000
      8     -21.3320      2.00000
      9     -21.3261      2.00000
     10     -21.3216      2.00000
     11     -21.3201      2.00000
     12     -21.3194      2.00000
     13     -13.1391      2.00000
     14     -13.1391      2.00000
     15     -13.1263      2.00000
     16     -13.1263      2.00000
     17     -13.1256      2.00000
     18     -13.1256      2.00000
     19     -13.1235      2.00000
     20     -13.1233      2.00000
     21     -13.1220      2.00000
     22     -13.1216      2.00000
     23     -13.1197      2.00000
     24     -13.1190      2.00000
     25      -7.6199      2.00000
     26      -7.6192      2.00000
     27      -7.5968      2.00000
     28      -7.5939      2.00000
     29      -7.5605      2.00000
     30      -7.5537      2.00000
     31      -7.5194      2.00000
     32      -7.5069      2.00000
     33      -7.4823      2.00000
     34      -7.4757      2.00000
     35      -7.4575      2.00000
     36      -7.4513      2.00000
     37      -7.4306      2.00000
     38      -7.4206      2.00000
     39      -7.3957      2.00000
     40      -7.3562      2.00000
     41      -7.3249      2.00000
     42      -7.3119      2.00000
     43      -7.2867      2.00000
     44      -7.2433      2.00000
     45      -7.2094      2.00000
     46      -7.1964      2.00000
     47      -7.1671      2.00000
     48      -7.1568      2.00000
     49      -7.1370      2.00000
     50      -7.1367      2.00000
     51      -7.1280      2.00000
     52      -7.1059      2.00000
     53      -7.0990      2.00000
     54      -7.0887      2.00000
     55      -7.0776      2.00000
     56      -7.0774      2.00000
     57      -7.0703      2.00000
     58      -7.0677      2.00000
     59      -7.0674      2.00000
     60      -7.0569      2.00000
     61       0.1848      0.00000
     62       0.1872      0.00000
     63       0.2095      0.00000
     64       0.2206      0.00000
     65       0.2470      0.00000
     66       0.2721      0.00000
     67       0.2952      0.00000
     68       0.3243      0.00000
     69       0.3415      0.00000
     70       0.3612      0.00000
     71       0.3842      0.00000
     72       0.4290      0.00000
     73       0.4422      0.00000
     74       0.4452      0.00000
     75       0.4993      0.00000
     76       0.5039      0.00000
     77       0.5617      0.00000
     78       0.5787      0.00000
     79       0.6441      0.00000
     80       0.7109      0.00000

 k-point     9 :       0.4000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.3500      2.00000
      2     -21.3489      2.00000
      3     -21.3453      2.00000
      4     -21.3415      2.00000
      5     -21.3374      2.00000
      6     -21.3336      2.00000
      7     -21.3304      2.00000
      8     -21.3280      2.00000
      9     -21.3262      2.00000
     10     -21.3245      2.00000
     11     -21.3166      2.00000
     12     -21.3166      2.00000
     13     -13.1054      2.00000
     14     -13.1054      2.00000
     15     -13.0981      2.00000
     16     -13.0978      2.00000
     17     -13.0927      2.00000
     18     -13.0925      2.00000
     19     -13.0853      2.00000
     20     -13.0851      2.00000
     21     -13.0785      2.00000
     22     -13.0784      2.00000
     23     -13.0723      2.00000
     24     -13.0723      2.00000
     25      -7.7073      2.00000
     26      -7.7064      2.00000
     27      -7.6843      2.00000
     28      -7.6808      2.00000
     29      -7.6531      2.00000
     30      -7.6460      2.00000
     31      -7.6259      2.00000
     32      -7.6196      2.00000
     33      -7.6045      2.00000
     34      -7.5831      2.00000
     35      -7.5578      2.00000
     36      -7.5575      2.00000
     37      -7.4038      2.00000
     38      -7.3985      2.00000
     39      -7.3825      2.00000
     40      -7.3653      2.00000
     41      -7.3500      2.00000
     42      -7.3210      2.00000
     43      -7.2907      2.00000
     44      -7.2887      2.00000
     45      -7.2771      2.00000
     46      -7.2450      2.00000
     47      -7.2252      2.00000
     48      -7.2085      2.00000
     49      -7.2071      2.00000
     50      -7.2014      2.00000
     51      -7.1955      2.00000
     52      -7.1818      2.00000
     53      -7.1746      2.00000
     54      -7.1690      2.00000
     55      -7.1611      2.00000
     56      -7.1516      2.00000
     57      -7.1473      2.00000
     58      -7.1438      2.00000
     59      -7.1397      2.00000
     60      -7.1266      2.00000
     61      -0.1600      0.00000
     62      -0.1402      0.00000
     63      -0.0944      0.00000
     64      -0.0714      0.00000
     65      -0.0436      0.00000
     66      -0.0368      0.00000
     67       0.0080      0.00000
     68       0.0203      0.00000
     69       0.0685      0.00000
     70       0.0739      0.00000
     71       0.1152      0.00000
     72       0.1158      0.00000
     73       0.4201      0.00000
     74       0.4237      0.00000
     75       0.4462      0.00000
     76       0.4811      0.00000
     77       0.5311      0.00000
     78       0.5787      0.00000
     79       0.6047      0.00000
     80       0.6202      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
 10.251  13.633  -0.000  -0.005  -0.000   0.000   0.018   0.000
 13.633  18.129  -0.000  -0.006  -0.000   0.000   0.025   0.000
 -0.000  -0.000  -4.359   0.000   0.000   8.526  -0.000  -0.000
 -0.005  -0.006   0.000  -4.389   0.000  -0.000   8.572  -0.000
 -0.000  -0.000   0.000   0.000  -4.359  -0.000  -0.000   8.526
  0.000   0.000   8.526  -0.000  -0.000 -18.813   0.000   0.000
  0.018   0.025  -0.000   8.572  -0.000   0.000 -18.879   0.000
  0.000   0.000  -0.000  -0.000   8.526   0.000   0.000 -18.813
 total augmentation occupancy for first ion, spin component:           1
  8.587  -3.840  -0.003  -1.186   0.000  -0.000  -0.224   0.000
 -3.840   1.841   0.002   0.762   0.000   0.000   0.136   0.000
 -0.003   0.002   1.180  -0.001   0.000   0.073  -0.000   0.000
 -1.186   0.762  -0.001   2.362   0.000  -0.000   0.247   0.000
  0.000   0.000   0.000   0.000   1.183   0.000   0.000   0.073
 -0.000   0.000   0.073  -0.000   0.000   0.005  -0.000   0.000
 -0.224   0.136  -0.000   0.247   0.000  -0.000   0.030   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.005


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


    CHARGE:  cpu time      0.7114: real time      0.7203
    FORLOC:  cpu time      0.0911: real time      0.0915
    FORNL :  cpu time      1.9672: real time      1.9791
    STRESS:  cpu time      8.0050: real time      8.0621
    FORCOR:  cpu time      0.4329: real time      0.4352
    FORHAR:  cpu time      0.1798: real time      0.1812
    MIXING:  cpu time      0.0416: real time      0.0418
    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)   -2.32638

 E6    (eV) :    -1.7382
 E8    (eV) :    -0.5882
 % E8        : 25.28
    FORVDW:  cpu time      0.1396: real time      0.1404

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    56.78747    56.78747    56.78747
  Ewald  134595.18462************138316.35692     0.00000    -0.00000    -0.00000
  Hartree136726.63457************137823.34639     0.00000     0.00000    -0.00000
  E(xc)    -470.19063  -469.94106  -452.28357     0.00000    -0.00000     0.00000
  Local  ************273369.56580************    -0.00000     0.00000     0.00000
  n-local  -167.24668  -167.27542  -231.53571    -0.00000     0.00000    -0.10699
  augment     7.15833     7.18194     6.40285     0.00000    -0.00000    -0.00000
  Kinetic  2100.78163  2100.30125  1733.79677     0.00000    -0.00000    -0.13956
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -2.97556    -2.71940    -2.59302    -0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02911     0.13162    -0.05133     0.00000     0.00000     0.00000
  in kB      -0.04130     0.18678    -0.07284     0.00000     0.00000     0.00000
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1128.98
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 66.161324902  0.000000000     0.000000000  0.015114570  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     4.018630062 66.161324902  4.246223031     0.248841019  0.015114570  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.466E-14 0.131E+04 -.137E+03   -.593E-14 -.131E+04 0.144E+03   0.486E-18 -.494E-01 -.671E+01   0.663E-13 0.231E-02 -.601E-03
   0.437E-13 -.362E+03 -.133E+03   -.959E-14 0.362E+03 0.140E+03   -.434E-18 -.611E-04 -.686E+01   -.116E-13 -.443E-02 -.132E-03
   0.542E-16 -.121E+03 -.133E+03   -.536E-14 0.121E+03 0.140E+03   -.130E-17 -.386E-04 -.686E+01   0.374E-13 -.238E-02 0.119E-03
   0.425E-13 0.121E+03 -.133E+03   -.571E-14 -.121E+03 0.140E+03   0.129E-17 0.386E-04 -.686E+01   0.935E-14 0.238E-02 0.119E-03
   0.132E-15 -.603E+03 -.133E+03   -.483E-14 0.603E+03 0.140E+03   -.813E-19 0.152E-04 -.686E+01   0.654E-14 -.433E-02 -.374E-03
   0.245E-14 -.109E+04 -.133E+03   -.742E-14 0.109E+04 0.140E+03   0.124E-17 0.759E-03 -.686E+01   -.478E-13 -.348E-02 -.581E-03
   0.393E-13 -.131E+04 -.137E+03   -.319E-14 0.131E+04 0.144E+03   -.448E-18 0.494E-01 -.671E+01   -.510E-13 -.231E-02 -.601E-03
   -.418E-14 0.362E+03 -.133E+03   -.486E-14 -.362E+03 0.140E+03   0.621E-19 0.611E-04 -.686E+01   0.431E-13 0.443E-02 -.132E-03
   0.531E-13 -.844E+03 -.133E+03   -.150E-14 0.844E+03 0.140E+03   -.294E-18 0.423E-04 -.686E+01   -.500E-13 -.328E-02 -.545E-03
   -.407E-14 0.844E+03 -.133E+03   -.818E-14 -.844E+03 0.140E+03   -.722E-18 -.423E-04 -.686E+01   0.684E-13 0.328E-02 -.545E-03
   0.429E-13 0.109E+04 -.133E+03   -.853E-15 -.109E+04 0.140E+03   -.130E-17 -.759E-03 -.686E+01   0.692E-13 0.348E-02 -.581E-03
   0.447E-13 0.603E+03 -.133E+03   -.173E-14 -.603E+03 0.140E+03   0.618E-18 -.152E-04 -.686E+01   -.124E-14 0.433E-02 -.374E-03
   0.302E-15 -.151E+03 -.325E+02   0.176E-14 0.151E+03 0.385E+02   -.253E-19 0.681E-04 -.603E+01   0.801E-15 -.930E-03 0.278E-03
   0.868E-14 -.211E+03 -.325E+02   -.749E-15 0.211E+03 0.385E+02   0.665E-20 0.565E-04 -.603E+01   -.113E-13 -.808E-03 0.349E-03
   0.640E-14 -.904E+02 -.325E+02   -.584E-15 0.905E+02 0.385E+02   0.737E-20 0.970E-04 -.603E+01   -.328E-14 -.834E-03 0.137E-04
   -.185E-15 -.301E+02 -.325E+02   0.161E-14 0.302E+02 0.385E+02   -.205E-19 0.274E-04 -.603E+01   0.605E-14 -.440E-03 -.549E-04
   0.815E-15 0.330E+03 -.331E+02   0.108E-14 -.330E+03 0.392E+02   -.127E-20 -.204E-01 -.602E+01   0.152E-13 0.502E-03 0.214E-03
   -.869E-15 0.211E+03 -.325E+02   0.186E-14 -.211E+03 0.385E+02   0.359E-20 -.565E-04 -.603E+01   0.127E-13 0.808E-03 0.349E-03
   0.749E-14 0.301E+02 -.325E+02   -.597E-15 -.302E+02 0.385E+02   0.141E-19 -.274E-04 -.603E+01   -.296E-15 0.440E-03 -.549E-04
   -.613E-15 0.904E+02 -.325E+02   0.164E-14 -.905E+02 0.385E+02   -.515E-20 -.970E-04 -.603E+01   0.733E-14 0.834E-03 0.137E-04
   0.703E-14 0.271E+03 -.325E+02   -.129E-14 -.271E+03 0.385E+02   0.191E-20 0.455E-03 -.603E+01   0.138E-13 0.860E-03 0.327E-03
   0.716E-14 -.330E+03 -.331E+02   -.917E-15 0.330E+03 0.392E+02   -.134E-20 0.204E-01 -.602E+01   -.140E-13 -.502E-03 0.214E-03
   0.201E-15 -.271E+03 -.325E+02   0.950E-15 0.271E+03 0.385E+02   -.359E-20 -.455E-03 -.603E+01   -.114E-13 -.860E-03 0.327E-03
   0.689E-14 0.151E+03 -.325E+02   -.706E-15 -.151E+03 0.385E+02   0.137E-19 -.681E-04 -.603E+01   -.131E-14 0.930E-03 0.278E-03
   -.191E-14 -.754E+03 0.141E+03   -.153E-14 0.754E+03 -.179E+03   0.188E-17 0.974E-03 0.372E+02   -.160E-13 -.557E-02 -.879E-03
   0.801E-13 -.106E+04 0.141E+03   0.102E-13 0.106E+04 -.179E+03   0.118E-17 0.735E-03 0.372E+02   -.923E-13 -.403E-02 -.106E-02
   0.627E-13 0.151E+03 0.141E+03   0.138E-13 -.151E+03 -.179E+03   0.166E-17 -.593E-03 0.372E+02   -.344E-13 0.315E-02 -.213E-02
   -.262E-14 -.151E+03 0.141E+03   -.382E-14 0.151E+03 -.179E+03   0.366E-19 0.593E-03 0.372E+02   0.732E-14 -.315E-02 -.213E-02
   0.138E-14 -.136E+04 0.141E+03   -.384E-14 0.136E+04 -.178E+03   0.163E-17 0.543E-02 0.372E+02   -.759E-13 -.422E-02 -.116E-02
   -.136E-14 0.452E+03 0.141E+03   -.430E-14 -.452E+03 -.179E+03   -.153E-17 -.896E-03 0.372E+02   0.299E-13 0.587E-02 -.996E-03
   0.732E-13 0.754E+03 0.141E+03   0.110E-13 -.754E+03 -.179E+03   -.243E-17 -.974E-03 0.372E+02   -.291E-13 0.557E-02 -.879E-03
   -.117E-14 0.106E+04 0.141E+03   -.314E-14 -.106E+04 -.179E+03   0.168E-17 -.735E-03 0.372E+02   0.754E-13 0.403E-02 -.106E-02
   0.709E-13 0.136E+04 0.141E+03   0.103E-13 -.136E+04 -.178E+03   0.956E-18 -.543E-02 0.372E+02   0.604E-13 0.422E-02 -.116E-02
   -.784E-15 0.164E+04 0.145E+03   -.231E-14 -.164E+04 -.183E+03   -.128E-18 0.112E+00 0.373E+02   0.450E-13 0.275E-02 -.244E-03
   0.719E-13 -.452E+03 0.141E+03   0.863E-14 0.452E+03 -.179E+03   -.121E-17 0.896E-03 0.372E+02   -.571E-13 -.587E-02 -.996E-03
   0.608E-13 -.164E+04 0.145E+03   0.638E-14 0.164E+04 -.183E+03   0.431E-18 -.112E+00 0.373E+02   -.738E-13 -.275E-02 -.244E-03
 -----------------------------------------------------------------------------------------------
   0.712E-12 0.106E-07 -.293E+03   -.138E-13 0.000E+00 0.512E-12   0.326E-17 0.139E-16 0.293E+03   -.779E-14 -.179E-09 -.149E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     20.00000      0.06171         0.000000     -0.005411     -0.060975
      2.00932     36.64812      2.18482         0.000000      0.000110     -0.000085
      0.00000     34.26981      0.06171        -0.000000      0.000155      0.000297
      2.00932     31.89151      2.18482        -0.000000     -0.000155      0.000297
      0.00000     39.02642      0.06171         0.000000     -0.000270     -0.000602
      0.00000     43.78302      0.06171         0.000000     -0.006432      0.001605
      2.00932     46.16132      2.18482         0.000000      0.005411     -0.060975
      0.00000     29.51321      0.06171        -0.000000     -0.000110     -0.000085
      2.00932     41.40472      2.18482        -0.000000     -0.001209     -0.000685
      0.00000     24.75660      0.06171        -0.000000      0.001209     -0.000685
      2.00932     22.37830      2.18482         0.000000      0.006432      0.001605
      2.00932     27.13491      2.18482         0.000000      0.000270     -0.000602
      0.00000     39.02642      1.15413        -0.000000     -0.000173      0.000230
      2.00932     41.40472      3.27724        -0.000000     -0.000491      0.000118
      2.00932     36.64812      3.27724        -0.000000     -0.000009      0.000521
      0.00000     34.26981      1.15413        -0.000000     -0.000007      0.000722
      0.00000     20.00000      1.15413        -0.000000      0.000560      0.040459
      0.00000     24.75660      1.15413        -0.000000      0.000491      0.000118
      2.00932     31.89151      3.27724        -0.000000      0.000007      0.000722
      0.00000     29.51321      1.15413        -0.000000      0.000009      0.000521
      2.00932     22.37830      3.27724        -0.000000      0.001588      0.000185
      2.00932     46.16132      3.27724        -0.000000     -0.000560      0.040459
      0.00000     43.78302      1.15413        -0.000000     -0.001588      0.000185
      2.00932     27.13491      3.27724        -0.000000      0.000173      0.000230
      0.00000     39.02642      3.14801        -0.000000      0.000095      0.000210
      2.00932     41.40472      1.02490        -0.000000     -0.000796      0.000544
      2.00932     31.89151      1.02490        -0.000000     -0.000400     -0.001108
      0.00000     34.26981      3.14801        -0.000000      0.000400     -0.001108
      0.00000     43.78302      3.14801         0.000000     -0.005949     -0.000400
      0.00000     29.51321      3.14801        -0.000000     -0.000406     -0.000616
      2.00932     27.13491      1.02490        -0.000000     -0.000095      0.000210
      0.00000     24.75660      3.14801        -0.000000      0.000796      0.000544
      2.00932     22.37830      1.02490         0.000000      0.005949     -0.000400
      0.00000     20.00000      3.14801        -0.000000     -0.017448      0.019580
      2.00932     36.64812      1.02490        -0.000000      0.000406     -0.000616
      2.00932     46.16132      1.02490        -0.000000      0.017448      0.019580
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.004328


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -242.24692745 eV

  energy  without entropy=     -242.24692745  energy(sigma->0) =     -242.24692745
 


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


    POTLOK:  cpu time      0.3865: real time      0.3886


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


 writing wavefunctions
     LOOP+:  cpu time    530.9146: real time    534.7261
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   193458. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      39951. kBytes
   fftplans  :      26909. kBytes
   grid      :      46448. kBytes
   one-center:         27. kBytes
   wavefun   :      50123. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      552.597
                            User time (sec):      522.435
                          System time (sec):       30.162
                         Elapsed time (sec):      558.535
  
                   Maximum memory used (kb):      599176.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       305560
                          Major page faults:          115
                 Voluntary context switches:         2389
