 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  17:01:04
 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  0.348  0.015-  18 1.09  46 1.16
   2  0.000  0.562  0.015-  23 1.09  33 1.16
   3  0.250  0.616  0.515-  31 1.09  34 1.16
   4  0.250  0.545  0.515-  19 1.09  37 1.16
   5  0.000  0.491  0.015-  20 1.09  38 1.16
   6  0.750  0.509  0.515-  24 1.09  36 1.16
   7  0.500  0.455  0.015-  25 1.09  40 1.16
   8  0.500  0.527  0.015-  28 1.09  47 1.16
   9  0.250  0.473  0.515-  32 1.09  41 1.16
  10  0.000  0.420  0.015-  29 1.09  42 1.16
  11  0.500  0.598  0.015-  26 1.09  39 1.16
  12  0.750  0.580  0.515-  27 1.09  35 1.16
  13  0.250  0.402  0.515-  21 1.09  45 1.16
  14  0.750  0.438  0.515-  17 1.09  43 1.16
  15  0.500  0.384  0.015-  30 1.09  44 1.16
  16  0.750  0.366  0.515-  22 1.09  48 1.16
  17  0.750  0.438  0.772-  14 1.09
  18  0.000  0.348  0.272-   1 1.09
  19  0.250  0.545  0.772-   4 1.09
  20  0.000  0.491  0.272-   5 1.09
  21  0.250  0.402  0.772-  13 1.09
  22  0.750  0.366  0.772-  16 1.09
  23  0.000  0.562  0.272-   2 1.09
  24  0.750  0.509  0.772-   6 1.09
  25  0.500  0.455  0.272-   7 1.09
  26  0.500  0.598  0.272-  11 1.09
  27  0.750  0.580  0.772-  12 1.09
  28  0.500  0.527  0.272-   8 1.09
  29  0.000  0.420  0.272-  10 1.09
  30  0.500  0.384  0.272-  15 1.09
  31  0.250  0.616  0.772-   3 1.09
  32  0.250  0.473  0.772-   9 1.09
  33  0.000  0.562  0.741-   2 1.16
  34  0.250  0.616  0.241-   3 1.16
  35  0.750  0.580  0.241-  12 1.16
  36  0.750  0.509  0.241-   6 1.16
  37  0.250  0.545  0.241-   4 1.16
  38  0.000  0.491  0.741-   5 1.16
  39  0.500  0.598  0.741-  11 1.16
  40  0.500  0.455  0.741-   7 1.16
  41  0.250  0.473  0.241-   9 1.16
  42  0.000  0.420  0.741-  10 1.16
  43  0.750  0.438  0.241-  14 1.16
  44  0.500  0.384  0.741-  15 1.16
  45  0.250  0.402  0.241-  13 1.16
  46  0.000  0.348  0.741-   1 1.16
  47  0.500  0.527  0.741-   8 1.16
  48  0.750  0.366  0.241-  16 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.3393167275
 B/A-ratio  =     0.4546609944
 C/A-ratio  =     6.1564586422
 COS(beta)  =    -0.0589336538
  
  Lattice vectors:
  
 A1 = (   9.3393167275,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,   4.2462230307)
 A3 = (  -3.3885152001, -57.3971815392,   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 monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .


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

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


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .


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


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

                                     Primitive cell                                     

  volume of cell :    2276.1898

  direct lattice vectors                    reciprocal lattice vectors
     9.339316727  0.000000000  0.000000000     0.107074214  0.063368571  0.000000000
   -33.968751710 57.397181539  0.000000000     0.000000000  0.017422458  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     9.339316727 66.695671084  4.246223031     0.124420510  0.017422458  0.235503409

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.348449165  0.014532289
     0.000000000  0.562403285  0.014532289
     0.250000000  0.615891815  0.514532289
     0.250000000  0.544573775  0.514532289
     0.000000000  0.491085245  0.014532289
     0.750000000  0.508914755  0.514532289
     0.500000000  0.455426225  0.014532289
     0.500000000  0.526744265  0.014532289
     0.250000000  0.473255735  0.514532289
     0.000000000  0.419767205  0.014532289
     0.500000000  0.598062305  0.014532289
     0.750000000  0.580232795  0.514532289
     0.250000000  0.401937695  0.514532289
     0.750000000  0.437596715  0.514532289
     0.500000000  0.384108185  0.014532289
     0.750000000  0.366278675  0.514532289
     0.750000000  0.437596715  0.771801134
     0.000000000  0.348449165  0.271801134
     0.250000000  0.544573775  0.771801134
     0.000000000  0.491085245  0.271801134
     0.250000000  0.401937695  0.771801134
     0.750000000  0.366278675  0.771801134
     0.000000000  0.562403285  0.271801134
     0.750000000  0.508914755  0.771801134
     0.500000000  0.455426225  0.271801134
     0.500000000  0.598062305  0.271801134
     0.750000000  0.580232795  0.771801134
     0.500000000  0.526744265  0.271801134
     0.000000000  0.419767205  0.271801134
     0.500000000  0.384108185  0.271801134
     0.250000000  0.615891815  0.771801134
     0.250000000  0.473255735  0.771801134
     0.000000000  0.562403285  0.741366530
     0.250000000  0.615891815  0.241366530
     0.750000000  0.580232795  0.241366530
     0.750000000  0.508914755  0.241366530
     0.250000000  0.544573775  0.241366530
     0.000000000  0.491085245  0.741366530
     0.500000000  0.598062305  0.741366530
     0.500000000  0.455426225  0.741366530
     0.250000000  0.473255735  0.241366530
     0.000000000  0.419767205  0.741366530
     0.750000000  0.437596715  0.241366530
     0.500000000  0.384108185  0.741366530
     0.250000000  0.401937695  0.241366530
     0.000000000  0.348449165  0.741366530
     0.500000000  0.526744265  0.741366530
     0.750000000  0.366278675  0.241366530

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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.021414843  0.012673714  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.017422458  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.047100682     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.024884102  0.017422458  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
  0.021415  0.012674  0.000000      2.000000
  0.042830  0.025347  0.000000      2.000000
  0.000000  0.000000  0.047101      2.000000
  0.021415  0.012674  0.047101      4.000000
  0.042830  0.025347  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.021415  0.012674  0.094201      4.000000
  0.042830  0.025347  0.094201      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    108
   number of dos      NEDOS =    301   number of ions     NIONS =     48
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  14846
   dimension x,y,z NGX =    96 NGY =  672 NGZ =   42
   dimension x,y,z NGXF=   192 NGYF= 1344 NGZF=   84
   support grid    NGXF=   192 NGYF= 1344 NGZF=   84
   ions per type =              16  16  16
   NGX,Y,Z   is equivalent  to a cutoff of  17.09, 16.75, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  34.18, 33.50, 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.  22.85163.15 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=  -0.199E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     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 =  0.23E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      47.42       320.01
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.675635  1.276765  6.210820  0.456482
  Thomas-Fermi vector in A             =   1.752709
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           28
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :      900.00
  volume of cell :     2276.19
      direct lattice vectors                 reciprocal lattice vectors
     9.339316727  0.000000000  0.000000000     0.107074214  0.063368571  0.000000000
   -33.968751710 57.397181539  0.000000000     0.000000000  0.017422458  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     9.339316727 66.695671084  4.246223031     0.124420510  0.017422458  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2276.19
      direct lattice vectors                 reciprocal lattice vectors
     9.339316727  0.000000000  0.000000000     0.107074214  0.063368571  0.000000000
   -33.968751710 57.397181539  0.000000000     0.000000000  0.017422458  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
   0.02141484  0.01267371  0.00000000       0.080
   0.04282969  0.02534743  0.00000000       0.080
   0.00000000  0.00000000  0.04710068       0.080
   0.02141484  0.01267371  0.04710068       0.160
   0.04282969  0.02534743  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.02141484  0.01267371  0.09420136       0.160
   0.04282969  0.02534743  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  0.34844917  0.01453229
   0.00000000  0.56240328  0.01453229
   0.25000000  0.61589181  0.51453229
   0.25000000  0.54457377  0.51453229
   0.00000000  0.49108525  0.01453229
   0.75000000  0.50891475  0.51453229
   0.50000000  0.45542623  0.01453229
   0.50000000  0.52674426  0.01453229
   0.25000000  0.47325574  0.51453229
   0.00000000  0.41976721  0.01453229
   0.50000000  0.59806230  0.01453229
   0.75000000  0.58023279  0.51453229
   0.25000000  0.40193770  0.51453229
   0.75000000  0.43759672  0.51453229
   0.50000000  0.38410819  0.01453229
   0.75000000  0.36627868  0.51453229
   0.75000000  0.43759672  0.77180113
   0.00000000  0.34844917  0.27180113
   0.25000000  0.54457377  0.77180113
   0.00000000  0.49108525  0.27180113
   0.25000000  0.40193770  0.77180113
   0.75000000  0.36627868  0.77180113
   0.00000000  0.56240328  0.27180113
   0.75000000  0.50891475  0.77180113
   0.50000000  0.45542623  0.27180113
   0.50000000  0.59806230  0.27180113
   0.75000000  0.58023279  0.77180113
   0.50000000  0.52674426  0.27180113
   0.00000000  0.41976721  0.27180113
   0.50000000  0.38410819  0.27180113
   0.25000000  0.61589181  0.77180113
   0.25000000  0.47325574  0.77180113
   0.00000000  0.56240328  0.74136653
   0.25000000  0.61589181  0.24136653
   0.75000000  0.58023279  0.24136653
   0.75000000  0.50891475  0.24136653
   0.25000000  0.54457377  0.24136653
   0.00000000  0.49108525  0.74136653
   0.50000000  0.59806230  0.74136653
   0.50000000  0.45542623  0.74136653
   0.25000000  0.47325574  0.24136653
   0.00000000  0.41976721  0.74136653
   0.75000000  0.43759672  0.24136653
   0.50000000  0.38410819  0.74136653
   0.25000000  0.40193770  0.24136653
   0.00000000  0.34844917  0.74136653
   0.50000000  0.52674426  0.74136653
   0.75000000  0.36627868  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
 -11.83638318 20.00000000  0.06170734
 -19.10413754 32.28036344  0.06170734
 -18.58624695 35.35045430  2.18481886
 -16.16366217 31.25699982  2.18481886
 -16.68155276 28.18690896  0.06170734
 -10.28271141 29.21027258  2.18481886
 -10.80060200 26.14018172  0.06170734
 -13.22318679 30.23363620  0.06170734
 -13.74107738 27.16354534  2.18481886
 -14.25896797 24.09345448  0.06170734
 -15.64577157 34.32709068  0.06170734
 -12.70529620 33.30372706  2.18481886
 -11.31849259 23.07009086  2.18481886
  -7.86012662 25.11681810  2.18481886
  -8.37801721 22.04672724  0.06170734
  -5.43754183 21.02336362  2.18481886
  -7.86012662 25.11681810  3.27723975
 -11.83638318 20.00000000  1.15412824
 -16.16366217 31.25699982  3.27723975
 -16.68155276 28.18690896  1.15412824
 -11.31849259 23.07009086  3.27723975
  -5.43754183 21.02336362  3.27723975
 -19.10413754 32.28036344  1.15412824
 -10.28271141 29.21027258  3.27723975
 -10.80060200 26.14018172  1.15412824
 -15.64577157 34.32709068  1.15412824
 -12.70529620 33.30372706  3.27723975
 -13.22318679 30.23363620  1.15412824
 -14.25896797 24.09345448  1.15412824
  -8.37801721 22.04672724  1.15412824
 -18.58624695 35.35045430  3.27723975
 -13.74107738 27.16354534  3.27723975
 -19.10413754 32.28036344  3.14800763
 -18.58624695 35.35045430  1.02489612
 -12.70529620 33.30372706  1.02489612
 -10.28271141 29.21027258  1.02489612
 -16.16366217 31.25699982  1.02489612
 -16.68155276 28.18690896  3.14800763
 -15.64577157 34.32709068  3.14800763
 -10.80060200 26.14018172  3.14800763
 -13.74107738 27.16354534  1.02489612
 -14.25896797 24.09345448  3.14800763
  -7.86012662 25.11681810  1.02489612
  -8.37801721 22.04672724  3.14800763
 -11.31849259 23.07009086  1.02489612
 -11.83638318 20.00000000  3.14800763
 -13.22318679 30.23363620  3.14800763
  -5.43754183 21.02336362  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  139611
 k-point   2 :   0.2000-0.0000 0.0000  plane waves:  139692
 k-point   3 :   0.4000-0.0000 0.0000  plane waves:  139763
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:  139597
 k-point   5 :   0.2000-0.0000 0.2000  plane waves:  139626
 k-point   6 :   0.4000-0.0000 0.2000  plane waves:  139622
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:  139394
 k-point   8 :   0.2000-0.0000 0.4000  plane waves:  139382
 k-point   9 :   0.4000-0.0000 0.4000  plane waves:  139407

 maximum and minimum number of plane-waves per node :     34986    34824

 maximum number of plane-waves:    139763
 maximum index in each direction: 
   IXMAX=   22   IYMAX=  163   IZMAX=   10
   IXMIN=  -23   IYMIN= -163   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   435962. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      87320. kBytes
   fftplans  :      66657. kBytes
   grid      :     115605. kBytes
   one-center:         36. kBytes
   wavefun   :     136344. kBytes
 
     INWAV:  cpu time      6.4156: real time      6.4506
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY =327   NGZ = 21
  (NGX  =192   NGY  =***   NGZ  = 84)
  gives a total of 309015 points

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


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


 Maximum index for augmentation-charges          765 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.135
 Maximum number of real-space cells 4x 1x 7
 Maximum number of reciprocal cells 2x12x 1

    FEWALD:  cpu time      0.0027: real time      0.0027


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




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


    POTLOK:  cpu time      0.9735: real time      0.9787
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     48.3189: real time     48.7472
       DOS:  cpu time      0.0025: real time      0.0026
    CHARGE:  cpu time      2.6317: real time      2.6485
    MIXING:  cpu time      0.0339: real time      0.0342
    --------------------------------------------
      LOOP:  cpu time     51.9665: real time     52.4172

 eigenvalue-minimisations  :  2196
 total energy-change (2. order) :-0.3491513E+03  (-0.1117678E+02)
 number of electron     160.0000000 magnetization 
 augmentation part        5.4634778 magnetization 

 Broyden mixing:
  rms(total) = 0.33265E+01    rms(broyden)= 0.33265E+01
  rms(prec ) = 0.33548E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -144683.54647558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       541.69903933
  PAW double counting   =      5049.42088685    -5077.72916980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2455.63355039
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -349.15133247 eV

  energy without entropy =     -349.15133247  energy(sigma->0) =     -349.15133247


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




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


    POTLOK:  cpu time      0.9768: real time      0.9822
    SETDIJ:  cpu time      0.0095: real time      0.0096
     EDDAV:  cpu time     47.6641: real time     48.0252
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.6339: real time      2.6507
    MIXING:  cpu time      0.0317: real time      0.0319
    --------------------------------------------
      LOOP:  cpu time     51.3165: real time     51.7000

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) : 0.2426721E+02  (-0.4750713E+01)
 number of electron     160.0000000 magnetization 
 augmentation part        4.9543917 magnetization 

 Broyden mixing:
  rms(total) = 0.18168E+01    rms(broyden)= 0.18168E+01
  rms(prec ) = 0.18266E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4462
  1.4462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -144940.10285247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       558.25613167
  PAW double counting   =      8006.90964616    -8038.32541815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2188.25956482
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -324.88412049 eV

  energy without entropy =     -324.88412049  energy(sigma->0) =     -324.88412049


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




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


    POTLOK:  cpu time      0.9621: real time      0.9682
    SETDIJ:  cpu time      0.0090: real time      0.0091
     EDDAV:  cpu time     48.1141: real time     48.4817
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.6105: real time      2.6292
    MIXING:  cpu time      0.0328: real time      0.0329
    --------------------------------------------
      LOOP:  cpu time     51.7290: real time     52.1216

 eigenvalue-minimisations  :  2196
 total energy-change (2. order) : 0.4746583E+01  (-0.1574018E+01)
 number of electron     160.0000000 magnetization 
 augmentation part        4.9154573 magnetization 

 Broyden mixing:
  rms(total) = 0.80686E+00    rms(broyden)= 0.80686E+00
  rms(prec ) = 0.80928E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5166
  0.9746  2.0586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145073.61159148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.17707163
  PAW double counting   =     11468.28738190   -11501.47839812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2057.14993880
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -320.13753775 eV

  energy without entropy =     -320.13753775  energy(sigma->0) =     -320.13753775


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




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


    POTLOK:  cpu time      0.9604: real time      0.9661
    SETDIJ:  cpu time      0.0081: real time      0.0081
     EDDAV:  cpu time     51.3423: real time     51.7634
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.6247: real time      2.6420
    MIXING:  cpu time      0.0328: real time      0.0330
    --------------------------------------------
      LOOP:  cpu time     54.9686: real time     55.4132

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.1687664E+00  (-0.2397839E+00)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7353796 magnetization 

 Broyden mixing:
  rms(total) = 0.25485E+00    rms(broyden)= 0.25485E+00
  rms(prec ) = 0.25621E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4718
  2.1117  0.8801  1.4236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145122.05709630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.59110573
  PAW double counting   =     13832.45561381   -13866.28989351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2011.30643823
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.96877138 eV

  energy without entropy =     -319.96877138  energy(sigma->0) =     -319.96877138


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




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


    POTLOK:  cpu time      0.9617: real time      0.9673
    SETDIJ:  cpu time      0.0093: real time      0.0094
     EDDAV:  cpu time     50.9980: real time     51.3804
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.6056: real time      2.6214
    MIXING:  cpu time      0.0334: real time      0.0336
    --------------------------------------------
      LOOP:  cpu time     54.6088: real time     55.0128

 eigenvalue-minimisations  :  2372
 total energy-change (2. order) : 0.4629283E-01  (-0.2511779E-01)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7272128 magnetization 

 Broyden mixing:
  rms(total) = 0.76999E-01    rms(broyden)= 0.76999E-01
  rms(prec ) = 0.78207E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4798
  2.2834  1.0044  1.0443  1.5873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145115.77085319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.19682211
  PAW double counting   =     14329.38216388   -14362.91514129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2017.45340718
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.92247855 eV

  energy without entropy =     -319.92247855  energy(sigma->0) =     -319.92247855


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




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


    POTLOK:  cpu time      0.9619: real time      0.9671
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time     54.4818: real time     54.9110
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      2.6231: real time      2.6391
    MIXING:  cpu time      0.0352: real time      0.0353
    --------------------------------------------
      LOOP:  cpu time     58.1151: real time     58.5657

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) : 0.6151485E-03  (-0.2808189E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7431762 magnetization 

 Broyden mixing:
  rms(total) = 0.31031E-01    rms(broyden)= 0.31031E-01
  rms(prec ) = 0.33015E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4260
  2.2385  1.5738  1.5738  0.8720  0.8720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145118.73268440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.28778995
  PAW double counting   =     14493.19302544   -14526.60972091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2014.69821061
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.92186340 eV

  energy without entropy =     -319.92186340  energy(sigma->0) =     -319.92186340


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




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


    POTLOK:  cpu time      0.9647: real time      0.9701
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time     51.9547: real time     52.4072
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.6098: real time      2.6261
    MIXING:  cpu time      0.0347: real time      0.0349
    --------------------------------------------
      LOOP:  cpu time     55.5755: real time     56.0499

 eigenvalue-minimisations  :  2428
 total energy-change (2. order) : 0.1086304E-02  (-0.2326799E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7396444 magnetization 

 Broyden mixing:
  rms(total) = 0.17054E-01    rms(broyden)= 0.17054E-01
  rms(prec ) = 0.20030E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5716
  2.6799  2.3087  1.4643  0.9284  0.9284  1.1202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145122.62643311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.40303302
  PAW double counting   =     14467.25771178   -14500.65523328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2010.93779263
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.92077710 eV

  energy without entropy =     -319.92077710  energy(sigma->0) =     -319.92077710


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




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


    POTLOK:  cpu time      0.9669: real time      0.9724
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time     52.5955: real time     52.9976
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.6266: real time      2.6449
    MIXING:  cpu time      0.0348: real time      0.0350
    --------------------------------------------
      LOOP:  cpu time     56.2354: real time     56.6615

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) : 0.1954010E-02  (-0.1298504E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7385271 magnetization 

 Broyden mixing:
  rms(total) = 0.55601E-02    rms(broyden)= 0.55601E-02
  rms(prec ) = 0.11069E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5191
  2.6741  2.3342  1.4413  1.4413  0.9271  0.9271  0.8888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145127.81123349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.48527447
  PAW double counting   =     14458.38234443   -14491.73718890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2005.87595671
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91882309 eV

  energy without entropy =     -319.91882309  energy(sigma->0) =     -319.91882309


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




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


    POTLOK:  cpu time      0.9687: real time      0.9740
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time     54.3541: real time     54.7666
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.6121: real time      2.6279
    MIXING:  cpu time      0.0355: real time      0.0356
    --------------------------------------------
      LOOP:  cpu time     57.9818: real time     58.4157

 eigenvalue-minimisations  :  2572
 total energy-change (2. order) : 0.8410479E-03  (-0.2323739E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7391498 magnetization 

 Broyden mixing:
  rms(total) = 0.47886E-02    rms(broyden)= 0.47885E-02
  rms(prec ) = 0.10329E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5617
  2.8481  2.4622  1.8543  1.6066  0.9464  0.9464  0.9150  0.9150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145130.20888956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.48864205
  PAW double counting   =     14456.29291855   -14489.64911804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2003.47947216
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91798204 eV

  energy without entropy =     -319.91798204  energy(sigma->0) =     -319.91798204


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




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


    POTLOK:  cpu time      0.9732: real time      0.9788
    SETDIJ:  cpu time      0.0100: real time      0.0101
     EDDAV:  cpu time     52.3127: real time     52.7341
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.6229: real time      2.6397
    MIXING:  cpu time      0.0364: real time      0.0366
    --------------------------------------------
      LOOP:  cpu time     55.9558: real time     56.3999

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.2800567E-02  (-0.7815024E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7388984 magnetization 

 Broyden mixing:
  rms(total) = 0.41547E-02    rms(broyden)= 0.41547E-02
  rms(prec ) = 0.90030E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6707
  3.8739  2.5710  2.2748  1.3595  1.3595  0.9346  0.9346  0.8644  0.8644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145138.56037019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.52671506
  PAW double counting   =     14446.21904970   -14479.58218448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1995.15632868
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91518147 eV

  energy without entropy =     -319.91518147  energy(sigma->0) =     -319.91518147


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




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


    POTLOK:  cpu time      0.9740: real time      0.9795
    SETDIJ:  cpu time      0.0094: real time      0.0094
     EDDAV:  cpu time     52.2727: real time     52.7235
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.6123: real time      2.6296
    MIXING:  cpu time      0.0380: real time      0.0382
    --------------------------------------------
      LOOP:  cpu time     55.9070: real time     56.3810

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) : 0.2936755E-02  (-0.1236843E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7383176 magnetization 

 Broyden mixing:
  rms(total) = 0.42830E-02    rms(broyden)= 0.42830E-02
  rms(prec ) = 0.81327E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8485
  5.5308  2.6381  2.3346  1.7795  1.5556  0.9514  0.9514  0.9546  0.9546  0.8340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145146.81937333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.55805007
  PAW double counting   =     14445.32005573   -14478.68844763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1986.92046668
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91224472 eV

  energy without entropy =     -319.91224472  energy(sigma->0) =     -319.91224472


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




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


    POTLOK:  cpu time      0.9696: real time      0.9751
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time     54.0689: real time     54.5479
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.6221: real time      2.6410
    MIXING:  cpu time      0.0383: real time      0.0386
    --------------------------------------------
      LOOP:  cpu time     57.7104: real time     58.2141

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.4266857E-02  (-0.1222401E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7381285 magnetization 

 Broyden mixing:
  rms(total) = 0.29903E-02    rms(broyden)= 0.29903E-02
  rms(prec ) = 0.63190E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1039
  7.9521  3.0560  2.5821  2.2616  1.4077  1.2708  0.9200  0.9200  0.9494  0.9494
  0.8736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145158.56537876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.56636250
  PAW double counting   =     14450.75510352   -14484.11829808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1975.18370416
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90797786 eV

  energy without entropy =     -319.90797786  energy(sigma->0) =     -319.90797786


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




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


    POTLOK:  cpu time      0.9659: real time      0.9731
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time     53.7272: real time     54.1641
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.6110: real time      2.6278
    MIXING:  cpu time      0.0409: real time      0.0411
    --------------------------------------------
      LOOP:  cpu time     57.3567: real time     57.8180

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) : 0.1754767E-02  (-0.1857243E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7384221 magnetization 

 Broyden mixing:
  rms(total) = 0.35824E-02    rms(broyden)= 0.35824E-02
  rms(prec ) = 0.57309E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0078
  8.3656  3.1088  2.5740  2.2605  1.3727  1.3727  0.9202  0.9202  0.9483  0.9483
  0.9038  0.3983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145167.89995087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.56206058
  PAW double counting   =     14455.75470235   -14489.10988155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1965.85109071
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90622309 eV

  energy without entropy =     -319.90622309  energy(sigma->0) =     -319.90622309


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




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


    POTLOK:  cpu time      0.9689: real time      0.9744
    SETDIJ:  cpu time      0.0147: real time      0.0147
     EDDAV:  cpu time     53.5130: real time     53.9533
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.6185: real time      2.6387
    MIXING:  cpu time      0.0422: real time      0.0424
    --------------------------------------------
      LOOP:  cpu time     57.1576: real time     57.6239

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.8083977E-04  (-0.1559991E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7383052 magnetization 

 Broyden mixing:
  rms(total) = 0.29060E-02    rms(broyden)= 0.29059E-02
  rms(prec ) = 0.47449E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9900
  7.8306  2.9479  2.4226  2.2881  1.5254  1.5254  1.3212  1.3212  0.9507  0.9507
  0.8467  0.9697  0.9697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145173.99245332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.56973776
  PAW double counting   =     14453.34520268   -14486.70110138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1959.76562680
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90630393 eV

  energy without entropy =     -319.90630393  energy(sigma->0) =     -319.90630393


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




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


    POTLOK:  cpu time      0.9678: real time      0.9741
    SETDIJ:  cpu time      0.0173: real time      0.0174
     EDDAV:  cpu time     55.1873: real time     55.6495
       DOS:  cpu time      0.0004: real time      0.0003
    CHARGE:  cpu time      2.6079: real time      2.6275
    MIXING:  cpu time      0.0417: real time      0.0419
    --------------------------------------------
      LOOP:  cpu time     58.8223: real time     59.3108

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) :-0.3568733E-03  (-0.6726693E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7377647 magnetization 

 Broyden mixing:
  rms(total) = 0.25216E-02    rms(broyden)= 0.25215E-02
  rms(prec ) = 0.42059E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1224
  9.6491  3.2716  2.5000  2.5000  1.9193  1.9193  1.3001  1.3001  0.9906  0.9906
  0.9500  0.9500  0.7900  0.6831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145177.72978358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57599926
  PAW double counting   =     14449.50000572   -14482.85856417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1956.03225514
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90666081 eV

  energy without entropy =     -319.90666081  energy(sigma->0) =     -319.90666081


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




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


    POTLOK:  cpu time      0.9681: real time      0.9750
    SETDIJ:  cpu time      0.0084: real time      0.0085
     EDDAV:  cpu time     63.0847: real time     63.6021
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.6230: real time      2.6393
    MIXING:  cpu time      0.0460: real time      0.0462
    --------------------------------------------
      LOOP:  cpu time     66.7307: real time     67.2716

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.1162432E-03  (-0.8168265E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7377814 magnetization 

 Broyden mixing:
  rms(total) = 0.20401E-02    rms(broyden)= 0.20401E-02
  rms(prec ) = 0.36668E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6051
 15.5364  5.1194  2.9194  2.5415  2.1694  1.4039  1.4039  1.2638  1.2267  0.9889
  0.9889  0.8754  0.8754  0.8815  0.8815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145182.09671700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57528604
  PAW double counting   =     14449.38454190   -14482.74156364
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1951.66602899
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90654456 eV

  energy without entropy =     -319.90654456  energy(sigma->0) =     -319.90654456


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




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


    POTLOK:  cpu time      0.9689: real time      0.9745
    SETDIJ:  cpu time      0.0164: real time      0.0164
     EDDAV:  cpu time     53.8571: real time     54.2975
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.6110: real time      2.6278
    MIXING:  cpu time      0.0467: real time      0.0470
    --------------------------------------------
      LOOP:  cpu time     57.5004: real time     57.9636

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) :-0.6041540E-04  (-0.2057006E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7378224 magnetization 

 Broyden mixing:
  rms(total) = 0.17815E-02    rms(broyden)= 0.17815E-02
  rms(prec ) = 0.32472E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7395
 18.5703  5.8335  2.7345  2.4777  2.1078  1.9253  1.4914  1.1654  1.1654  1.1227
  0.9524  0.9524  0.9125  0.9125  0.8394  0.6680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145186.90820764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57805242
  PAW double counting   =     14448.81574940   -14482.17340882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1946.85672746
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90660498 eV

  energy without entropy =     -319.90660498  energy(sigma->0) =     -319.90660498


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




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


    POTLOK:  cpu time      0.9701: real time      0.9752
    SETDIJ:  cpu time      0.0095: real time      0.0095
     EDDAV:  cpu time     52.2912: real time     52.7147
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.6223: real time      2.6411
    MIXING:  cpu time      0.0467: real time      0.0470
    --------------------------------------------
      LOOP:  cpu time     55.9403: real time     56.3880

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) :-0.2556696E-03  (-0.4454425E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7378629 magnetization 

 Broyden mixing:
  rms(total) = 0.15975E-02    rms(broyden)= 0.15974E-02
  rms(prec ) = 0.29914E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8158
 20.9255  6.5614  2.9844  2.5429  2.2437  1.6843  1.6249  1.1180  1.1180  0.9940
  0.9940  0.9914  0.9914  0.9665  0.8251  0.6514  0.6514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145189.04903214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57838868
  PAW double counting   =     14450.44566820   -14483.80376542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1944.71605708
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90686065 eV

  energy without entropy =     -319.90686065  energy(sigma->0) =     -319.90686065


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




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


    POTLOK:  cpu time      0.9679: real time      0.9730
    SETDIJ:  cpu time      0.0137: real time      0.0137
     EDDAV:  cpu time     52.3221: real time     52.7187
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.6105: real time      2.6265
    MIXING:  cpu time      0.0488: real time      0.0494
    --------------------------------------------
      LOOP:  cpu time     55.9632: real time     56.3818

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) :-0.2477306E-03  (-0.3625234E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7379227 magnetization 

 Broyden mixing:
  rms(total) = 0.13365E-02    rms(broyden)= 0.13365E-02
  rms(prec ) = 0.26901E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7682
 21.9276  6.6057  2.9530  2.5096  2.2222  1.7027  1.5233  1.1360  1.1360  0.8330
  0.8330  1.0735  0.9860  0.9860  0.9460  0.9460  0.8090  0.6995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145191.15924655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.58075186
  PAW double counting   =     14449.13157208   -14482.49077053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1942.60735236
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90710838 eV

  energy without entropy =     -319.90710838  energy(sigma->0) =     -319.90710838


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




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


    POTLOK:  cpu time      0.9727: real time      0.9780
    SETDIJ:  cpu time      0.0079: real time      0.0080
     EDDAV:  cpu time     52.0691: real time     52.4930
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.6245: real time      2.6420
    MIXING:  cpu time      0.0516: real time      0.0519
    --------------------------------------------
      LOOP:  cpu time     55.7264: real time     56.1734

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) :-0.1361084E-03  (-0.9074639E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7379301 magnetization 

 Broyden mixing:
  rms(total) = 0.11296E-02    rms(broyden)= 0.11296E-02
  rms(prec ) = 0.24668E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9712
 24.0469  7.1169  3.6434  2.6216  2.6216  2.4002  1.8322  1.5268  1.2357  1.2357
  0.9861  0.9861  1.0614  0.9431  0.9431  0.9615  0.7857  0.7520  0.7520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145192.43196838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57942069
  PAW double counting   =     14449.88613556   -14483.24437906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1941.33439042
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90724449 eV

  energy without entropy =     -319.90724449  energy(sigma->0) =     -319.90724449


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




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


    POTLOK:  cpu time      0.9730: real time      0.9788
    SETDIJ:  cpu time      0.0100: real time      0.0101
     EDDAV:  cpu time     54.1846: real time     54.6479
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.6136: real time      2.6295
    MIXING:  cpu time      0.0539: real time      0.0542
    --------------------------------------------
      LOOP:  cpu time     57.8357: real time     58.3210

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) :-0.2665851E-04  (-0.8834861E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7379459 magnetization 

 Broyden mixing:
  rms(total) = 0.15161E-02    rms(broyden)= 0.15161E-02
  rms(prec ) = 0.21824E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0379
 25.9702  8.0592  4.7330  2.7932  2.5219  2.2453  1.3883  1.3883  1.3290  1.3290
  1.0456  1.0456  1.0616  0.9053  0.9053  0.9024  0.9024  0.7759  0.7759  0.6806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145199.53926601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.58329715
  PAW double counting   =     14450.58807777   -14483.94520592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1934.23211125
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90727114 eV

  energy without entropy =     -319.90727114  energy(sigma->0) =     -319.90727114


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




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


    POTLOK:  cpu time      0.9723: real time      0.9778
    SETDIJ:  cpu time      0.0098: real time      0.0098
     EDDAV:  cpu time     52.6287: real time     53.1047
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.6173: real time      2.6337
    MIXING:  cpu time      0.0558: real time      0.0561
    --------------------------------------------
      LOOP:  cpu time     56.2847: real time     56.7829

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.6755034E-04  (-0.6162826E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7379192 magnetization 

 Broyden mixing:
  rms(total) = 0.19266E-02    rms(broyden)= 0.19266E-02
  rms(prec ) = 0.24370E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9379
 26.0179  8.1574  4.8839  2.8108  2.5395  2.2359  1.4824  1.4824  1.3800  1.2432
  0.9299  0.9299  1.0259  0.9102  0.9102  0.9190  0.9190  0.7980  0.7980  0.6608
  0.6608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145200.93887616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.58467703
  PAW double counting   =     14450.67538946   -14484.03307731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1932.83325373
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90720359 eV

  energy without entropy =     -319.90720359  energy(sigma->0) =     -319.90720359


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




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


    POTLOK:  cpu time      0.9727: real time      0.9779
    SETDIJ:  cpu time      0.0149: real time      0.0150
     EDDAV:  cpu time     52.0790: real time     52.4822
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.6109: real time      2.6277
    MIXING:  cpu time      0.0572: real time      0.0584
    --------------------------------------------
      LOOP:  cpu time     55.7353: real time     56.1618

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) :-0.8971128E-04  (-0.1323486E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7378870 magnetization 

 Broyden mixing:
  rms(total) = 0.11940E-02    rms(broyden)= 0.11940E-02
  rms(prec ) = 0.18467E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1554
 27.7361  9.9148  5.4632  2.9242  2.6974  2.6974  2.1109  2.1109  1.2276  1.2276
  1.3681  1.2684  0.9858  0.9858  0.9255  0.9255  0.9054  0.8348  0.8348  0.8178
  0.7286  0.7286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145201.88358637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.58545510
  PAW double counting   =     14450.75901530   -14484.11672843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1931.88938603
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90729331 eV

  energy without entropy =     -319.90729331  energy(sigma->0) =     -319.90729331


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




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


    POTLOK:  cpu time      0.9721: real time      0.9820
    SETDIJ:  cpu time      0.0081: real time      0.0082
     EDDAV:  cpu time     49.6525: real time     50.0609
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.6115: real time      2.6411
    MIXING:  cpu time      0.0608: real time      0.0612
    --------------------------------------------
      LOOP:  cpu time     53.3055: real time     53.7539

 eigenvalue-minimisations  :  2296
 total energy-change (2. order) :-0.4719732E-03  (-0.1317484E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7377482 magnetization 

 Broyden mixing:
  rms(total) = 0.26209E-02    rms(broyden)= 0.26209E-02
  rms(prec ) = 0.28746E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3396
 30.7098 12.7891  6.2206  3.2609  2.6167  2.6167  1.9380  1.9380  1.4002  1.2042
  1.2042  0.9800  0.9800  1.2361  0.9795  0.9795  0.8999  0.8999  0.8231  0.8113
  0.8113  0.7562  0.7562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145205.74943675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.58619543
  PAW double counting   =     14449.56656747   -14482.92383732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1928.02519124
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90776528 eV

  energy without entropy =     -319.90776528  energy(sigma->0) =     -319.90776528


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




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


    POTLOK:  cpu time      0.9735: real time      0.9807
    SETDIJ:  cpu time      0.0092: real time      0.0092
     EDDAV:  cpu time     53.7569: real time     54.1825
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.6119: real time      2.6285
    MIXING:  cpu time      0.0642: real time      0.0646
    --------------------------------------------
      LOOP:  cpu time     57.4159: real time     57.8658

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) : 0.1410155E-04  (-0.1150133E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7377210 magnetization 

 Broyden mixing:
  rms(total) = 0.21394E-02    rms(broyden)= 0.21394E-02
  rms(prec ) = 0.24211E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3511
 32.1060 13.8021  6.3161  3.3058  2.8068  2.5371  2.1008  1.7911  1.4848  1.0534
  1.0534  1.2253  1.2253  1.1719  1.0022  1.0022  0.9151  0.9151  0.8071  0.8071
  0.7805  0.7805  0.7184  0.7184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145206.51057684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.58621975
  PAW double counting   =     14449.41076153   -14482.76790046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1927.26419226
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90775118 eV

  energy without entropy =     -319.90775118  energy(sigma->0) =     -319.90775118


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




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


    POTLOK:  cpu time      0.9719: real time      0.9775
    SETDIJ:  cpu time      0.0094: real time      0.0094
     EDDAV:  cpu time     51.1119: real time     51.5168
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.6263: real time      2.6432
    MIXING:  cpu time      0.0666: real time      0.0669
    --------------------------------------------
      LOOP:  cpu time     54.7869: real time     55.2146

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) :-0.4470888E-04  (-0.1934611E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7377585 magnetization 

 Broyden mixing:
  rms(total) = 0.12926E-02    rms(broyden)= 0.12926E-02
  rms(prec ) = 0.16876E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4531
 34.8448 15.1981  6.3463  3.3230  2.4967  2.4967  2.0286  2.0286  1.4241  1.4241
  1.5276  1.2588  1.2588  0.9934  0.9934  1.0919  0.9435  0.9435  0.8995  0.8995
  0.8487  0.7925  0.7925  0.7362  0.7362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145206.98746298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.58618577
  PAW double counting   =     14449.29288117   -14482.65012681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1926.78721014
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90779589 eV

  energy without entropy =     -319.90779589  energy(sigma->0) =     -319.90779589


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




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


    POTLOK:  cpu time      0.9658: real time      0.9712
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time     60.3999: real time     60.9209
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5454: real time      2.8658
    MIXING:  cpu time      0.0563: real time      0.1142
    --------------------------------------------
      LOOP:  cpu time     63.9786: real time     64.8833

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.5714493E-04  (-0.1596594E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7377813 magnetization 

 Broyden mixing:
  rms(total) = 0.55551E-03    rms(broyden)= 0.55550E-03
  rms(prec ) = 0.11615E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6197
 37.8409 17.3374  6.7827  3.9255  2.7433  2.4940  2.3255  1.5194  1.5194  1.6651
  1.6651  1.1488  1.1488  1.1590  1.1590  1.0882  0.9832  0.9832  0.8338  0.8338
  0.9128  0.9128  0.8389  0.8389  0.7262  0.7262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145207.75391587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.58575451
  PAW double counting   =     14449.69228863   -14483.04981979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1926.02009764
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90785303 eV

  energy without entropy =     -319.90785303  energy(sigma->0) =     -319.90785303


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




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


    POTLOK:  cpu time      1.1234: real time      1.1597
    SETDIJ:  cpu time      0.0147: real time      0.0148
     EDDAV:  cpu time     50.7240: real time     51.1371
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.6221: real time      2.6385
    MIXING:  cpu time      0.0722: real time      0.0726
    --------------------------------------------
      LOOP:  cpu time     54.5568: real time     55.0232

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) :-0.7085823E-04  (-0.2865867E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7378606 magnetization 

 Broyden mixing:
  rms(total) = 0.17399E-02    rms(broyden)= 0.17399E-02
  rms(prec ) = 0.19762E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5924
 39.1963 17.6573  6.8097  4.1003  2.8710  2.4375  2.2949  1.7489  1.7489  1.2488
  1.2488  1.3643  1.3643  1.4113  1.0445  1.0445  1.1032  0.9505  0.9505  0.9048
  0.9048  0.8470  0.8470  0.8128  0.7352  0.7352  0.6112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145209.08629894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.58472918
  PAW double counting   =     14449.51809831   -14482.87579145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1924.68659811
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90792389 eV

  energy without entropy =     -319.90792389  energy(sigma->0) =     -319.90792389


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




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


    POTLOK:  cpu time      0.9607: real time      0.9661
    SETDIJ:  cpu time      0.0097: real time      0.0098
     EDDAV:  cpu time     50.1673: real time     50.5765
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.6107: real time      2.6322
    MIXING:  cpu time      0.0760: real time      0.0765
    --------------------------------------------
      LOOP:  cpu time     53.8250: real time     54.2615

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.2399640E-04  (-0.3509863E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7378867 magnetization 

 Broyden mixing:
  rms(total) = 0.15791E-02    rms(broyden)= 0.15791E-02
  rms(prec ) = 0.18139E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6328
 40.9115 18.1998  6.7633  4.6635  2.8291  2.5088  2.2247  1.7147  1.7147  1.9034
  1.9034  1.5260  1.1897  1.1897  1.0738  1.0738  1.0894  0.9596  0.9596  0.9342
  0.9342  0.9265  0.7377  0.7377  0.7834  0.7834  0.7408  0.7408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145209.55971411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.58457914
  PAW double counting   =     14449.54049383   -14482.89798548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1924.21325838
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90794789 eV

  energy without entropy =     -319.90794789  energy(sigma->0) =     -319.90794789


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




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


    POTLOK:  cpu time      0.9548: real time      0.9603
    SETDIJ:  cpu time      0.0100: real time      0.0101
     EDDAV:  cpu time     58.0191: real time     58.5318
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.6100: real time      2.6346
    MIXING:  cpu time      0.0790: real time      0.0795
    --------------------------------------------
      LOOP:  cpu time     61.6736: real time     62.2169

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) :-0.2433210E-04  (-0.3671786E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7377744 magnetization 

 Broyden mixing:
  rms(total) = 0.76576E-03    rms(broyden)= 0.76575E-03
  rms(prec ) = 0.11116E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7049
 42.6785 19.5395  7.3719  5.3993  3.0842  2.5081  2.3072  2.2276  1.5952  1.5952
  1.4305  1.4305  1.1072  1.1072  1.3420  1.1834  1.1834  1.1607  0.9704  0.9704
  0.9214  0.9214  0.8274  0.8274  0.8358  0.7308  0.7308  0.7271  0.7271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145210.22714653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.58518694
  PAW double counting   =     14449.91460464   -14483.27204209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1923.54651230
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90797222 eV

  energy without entropy =     -319.90797222  energy(sigma->0) =     -319.90797222


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




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


    POTLOK:  cpu time      0.9553: real time      0.9612
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time     51.5891: real time     52.0396
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.6124: real time      2.6329
    MIXING:  cpu time      0.0826: real time      0.0832
    --------------------------------------------
      LOOP:  cpu time     55.2505: real time     55.7280

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) : 0.7694569E-05  (-0.8862172E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7377751 magnetization 

 Broyden mixing:
  rms(total) = 0.81691E-03    rms(broyden)= 0.81691E-03
  rms(prec ) = 0.11083E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7178
 43.9411 20.3069  7.9504  5.6064  3.1053  2.5290  2.5290  2.2254  1.5718  1.5718
  1.5406  1.5406  1.1923  1.1923  1.3403  1.3403  1.0663  0.9696  0.9696  0.9519
  0.9519  0.9286  0.9286  0.8464  0.8464  0.7402  0.7402  0.7095  0.7095  0.6930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145210.96199968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.58632991
  PAW double counting   =     14449.65632843   -14483.01407318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1922.81248711
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90796452 eV

  energy without entropy =     -319.90796452  energy(sigma->0) =     -319.90796452


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




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


    POTLOK:  cpu time      0.9504: real time      0.9572
    SETDIJ:  cpu time      0.0102: real time      0.0102
     EDDAV:  cpu time     39.1727: real time     39.5078
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.6202: real time      2.6364
    MIXING:  cpu time      0.0858: real time      0.0863
    --------------------------------------------
      LOOP:  cpu time     42.8397: real time     43.1982

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.5020018E-05  (-0.1355703E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7377854 magnetization 

 Broyden mixing:
  rms(total) = 0.52454E-03    rms(broyden)= 0.52453E-03
  rms(prec ) = 0.87834E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7632
 45.2261 20.8072  8.3712  5.9529  3.1820  2.6240  2.6240  2.3136  1.6753  1.6753
  1.8857  1.8857  1.3944  1.3944  1.1470  1.1470  1.1164  1.1164  1.0640  0.9835
  0.9835  0.9063  0.9063  0.8760  0.8760  0.7963  0.7963  0.7354  0.7354  0.7310
  0.7310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145211.44331542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.58644739
  PAW double counting   =     14449.67913718   -14483.03687290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1922.33129287
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90795950 eV

  energy without entropy =     -319.90795950  energy(sigma->0) =     -319.90795950


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




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


    POTLOK:  cpu time      0.9566: real time      0.9617
    SETDIJ:  cpu time      0.0214: real time      0.0215
     EDDAV:  cpu time     50.6489: real time     51.0369
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.6093: real time      2.6256
    MIXING:  cpu time      0.0904: real time      0.0909
    --------------------------------------------
      LOOP:  cpu time     54.3271: real time     54.7371

 eigenvalue-minimisations  :  2312
 total energy-change (2. order) : 0.1256434E-04  (-0.1047384E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7377851 magnetization 

 Broyden mixing:
  rms(total) = 0.73291E-03    rms(broyden)= 0.73290E-03
  rms(prec ) = 0.90802E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8406
 47.1403 21.5892  9.8005  6.3707  3.9678  2.6819  2.6819  2.3921  1.5857  1.5857
  1.9725  1.5959  1.1424  1.1424  1.3411  1.3411  1.2635  1.2635  1.0336  1.0336
  0.9522  0.9522  0.9376  0.9376  0.8977  0.8116  0.8116  0.7538  0.7538  0.7310
  0.7310  0.7049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145213.12826505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.58709056
  PAW double counting   =     14449.43577560   -14482.79307142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1920.64741375
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90794694 eV

  energy without entropy =     -319.90794694  energy(sigma->0) =     -319.90794694


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




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


    POTLOK:  cpu time      0.9607: real time      0.9661
    SETDIJ:  cpu time      0.0084: real time      0.0085
     EDDAV:  cpu time     51.6045: real time     52.0013
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.6187: real time      2.6387
    MIXING:  cpu time      0.0922: real time      0.0935
    --------------------------------------------
      LOOP:  cpu time     55.2849: real time     55.7084

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) : 0.2109394E-04  (-0.6565073E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7377678 magnetization 

 Broyden mixing:
  rms(total) = 0.72228E-03    rms(broyden)= 0.72228E-03
  rms(prec ) = 0.86845E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7386
 47.2315 21.5524  9.8114  6.3873  3.9594  2.6528  2.6528  2.4228  2.0062  1.5697
  1.5697  1.4292  1.4292  1.4953  1.1694  1.1694  1.3162  1.1907  0.9908  0.9908
  0.9745  0.9745  0.9381  0.9381  0.9001  0.8038  0.8038  0.7515  0.7515  0.7128
  0.7128  0.6990  0.4154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145213.76406850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.58749278
  PAW double counting   =     14449.48056714   -14482.83787284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1920.01198154
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90792584 eV

  energy without entropy =     -319.90792584  energy(sigma->0) =     -319.90792584


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




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


    POTLOK:  cpu time      0.9618: real time      0.9685
    SETDIJ:  cpu time      0.0074: real time      0.0074
     EDDAV:  cpu time     56.1639: real time     56.6078
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.6128: real time      2.6293
    MIXING:  cpu time      0.0967: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time     59.8430: real time     60.3107

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.3867467E-04  (-0.8372053E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7377793 magnetization 

 Broyden mixing:
  rms(total) = 0.93965E-03    rms(broyden)= 0.93965E-03
  rms(prec ) = 0.10376E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7449
 47.9624 21.7313 10.3562  6.4988  4.1322  2.7824  2.4112  2.4112  1.5992  1.5992
  1.9485  1.9485  1.4670  1.4670  1.5269  1.2301  1.2301  1.0423  1.0423  1.1044
  0.9506  0.9506  0.9795  0.9795  0.9230  0.9230  0.8446  0.8037  0.8037  0.7481
  0.7481  0.7397  0.7397  0.7030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145214.25996933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.58678086
  PAW double counting   =     14449.76555432   -14483.12291239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1919.51535510
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90796452 eV

  energy without entropy =     -319.90796452  energy(sigma->0) =     -319.90796452


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




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


    POTLOK:  cpu time      0.9604: real time      0.9658
    SETDIJ:  cpu time      0.0103: real time      0.0103
     EDDAV:  cpu time     51.8129: real time     52.2219
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.6238: real time      2.6405
    MIXING:  cpu time      0.1007: real time      0.1014
    --------------------------------------------
      LOOP:  cpu time     55.5086: real time     55.9405

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) :-0.6370851E-04  (-0.8364029E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7377633 magnetization 

 Broyden mixing:
  rms(total) = 0.13829E-02    rms(broyden)= 0.13829E-02
  rms(prec ) = 0.14297E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7812
 48.4034 22.5611 11.3064  6.5732  4.6492  2.8440  2.5942  2.5942  2.2861  2.2861
  1.5884  1.5884  1.6813  1.6813  1.4821  1.1786  1.1786  0.9769  0.9769  1.0448
  1.0448  1.1344  0.9676  0.9676  0.9104  0.9104  0.8204  0.8204  0.8410  0.7463
  0.7463  0.7562  0.7562  0.7227  0.7227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145215.14288720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.58634628
  PAW double counting   =     14450.01706847   -14483.37467746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1918.63181544
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90802823 eV

  energy without entropy =     -319.90802823  energy(sigma->0) =     -319.90802823


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




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


    POTLOK:  cpu time      0.9620: real time      0.9676
    SETDIJ:  cpu time      0.0184: real time      0.0184
     EDDAV:  cpu time     45.8971: real time     46.2491
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.6114: real time      2.6275
    MIXING:  cpu time      0.1048: real time      0.1054
    --------------------------------------------
      LOOP:  cpu time     49.5943: real time     49.9686

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) :-0.3658240E-04  (-0.3057229E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7377843 magnetization 

 Broyden mixing:
  rms(total) = 0.10392E-02    rms(broyden)= 0.10392E-02
  rms(prec ) = 0.10780E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8027
 49.2440 22.9973 12.5681  7.0089  5.1355  3.0784  2.5172  2.5172  2.3189  2.3189
  1.5701  1.5701  1.6497  1.6497  1.2181  1.2181  1.4544  0.9592  0.9592  1.1893
  1.1128  1.1128  0.9580  0.9580  0.8987  0.8987  0.9065  0.9065  0.7622  0.7622
  0.7358  0.7358  0.8122  0.7797  0.7371  0.6781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145215.76723479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.58549994
  PAW double counting   =     14449.87754632   -14483.23505273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1918.00676067
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90806481 eV

  energy without entropy =     -319.90806481  energy(sigma->0) =     -319.90806481


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




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


    POTLOK:  cpu time      0.9631: real time      0.9687
    SETDIJ:  cpu time      0.0096: real time      0.0097
     EDDAV:  cpu time     48.0511: real time     48.4337
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.6222: real time      2.6395
    MIXING:  cpu time      0.1079: real time      0.1087
    --------------------------------------------
      LOOP:  cpu time     51.7546: real time     52.1610

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) :-0.2064768E-04  (-0.3324691E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7378203 magnetization 

 Broyden mixing:
  rms(total) = 0.59859E-03    rms(broyden)= 0.59859E-03
  rms(prec ) = 0.64427E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8254
 49.6897 23.5208 13.4975  7.3224  5.3513  3.4319  2.6688  2.4574  2.4574  2.1842
  1.5826  1.5826  1.6672  1.6672  1.4868  1.2427  1.2427  1.0478  1.0478  1.2286
  1.2286  1.1939  0.9837  0.9837  0.9572  0.9572  0.9725  0.9725  0.8112  0.8112
  0.8385  0.7448  0.7448  0.7574  0.7574  0.7244  0.7244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145216.04022471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.58507589
  PAW double counting   =     14449.81474244   -14483.17215903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1917.73345717
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90808546 eV

  energy without entropy =     -319.90808546  energy(sigma->0) =     -319.90808546


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




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


    POTLOK:  cpu time      0.9610: real time      0.9670
    SETDIJ:  cpu time      0.2296: real time      0.2304
     EDDAV:  cpu time     45.5298: real time     45.9394
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.6053: real time      2.6229
    MIXING:  cpu time      0.1125: real time      0.1131
    --------------------------------------------
      LOOP:  cpu time     49.4386: real time     49.8733

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.8860611E-04  (-0.3513798E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7377985 magnetization 

 Broyden mixing:
  rms(total) = 0.31504E-03    rms(broyden)= 0.31503E-03
  rms(prec ) = 0.35064E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9341
 50.5041 25.2680 15.4835  8.0436  5.9409  4.0860  2.9298  2.4116  2.4116  2.2989
  1.5830  1.5830  1.6707  1.6707  1.6146  1.6146  1.1891  1.1891  1.0014  1.0014
  1.1557  1.1557  1.1051  0.9791  0.9791  0.9070  0.9070  0.9134  0.9134  0.8810
  0.8810  0.7652  0.7652  0.7379  0.7379  0.8065  0.7046  0.7046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145216.54968069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.58583981
  PAW double counting   =     14449.78167806   -14483.13922629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1917.22472207
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90817406 eV

  energy without entropy =     -319.90817406  energy(sigma->0) =     -319.90817406


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




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


    POTLOK:  cpu time      0.9565: real time      0.9618
    SETDIJ:  cpu time      0.0102: real time      0.0103
     EDDAV:  cpu time     39.9148: real time     40.2282
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.6300: real time      2.6466
    MIXING:  cpu time      0.1170: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     43.6289: real time     43.9649

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.4078069E-04  (-0.1226273E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7377982 magnetization 

 Broyden mixing:
  rms(total) = 0.39956E-03    rms(broyden)= 0.39956E-03
  rms(prec ) = 0.41443E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9621
 50.6255 26.6950 16.1221  8.3855  6.2211  4.3224  2.9037  2.6053  2.3060  2.1018
  1.9373  1.9373  1.5872  1.5872  1.6592  1.6592  1.4994  1.2192  1.2192  1.0281
  1.0281  1.0870  1.0870  1.0747  1.0747  0.9552  0.9552  0.8925  0.8925  0.8835
  0.8835  0.8040  0.8040  0.7476  0.7476  0.7731  0.7731  0.7176  0.7176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145216.80213279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.58578990
  PAW double counting   =     14449.51752014   -14482.87505808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1916.97227113
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90821484 eV

  energy without entropy =     -319.90821484  energy(sigma->0) =     -319.90821484


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




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


    POTLOK:  cpu time      0.9584: real time      0.9640
    SETDIJ:  cpu time      0.0400: real time      0.0401
     EDDAV:  cpu time     41.1314: real time     41.4548
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.6112: real time      2.6321
    MIXING:  cpu time      0.1212: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time     44.8626: real time     45.2134

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3956954E-04  (-0.2125112E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7377677 magnetization 

 Broyden mixing:
  rms(total) = 0.62413E-03    rms(broyden)= 0.62413E-03
  rms(prec ) = 0.63148E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.1886
 52.4878 30.9344 18.4137  9.8005  6.6787  4.9540  3.2048  2.5447  2.5035  2.5035
  2.1302  2.1302  1.5926  1.5926  1.7007  1.7007  1.4658  1.1965  1.1965  1.0092
  1.0092  1.0993  1.0993  1.1754  0.9765  0.9765  0.9085  0.9085  0.9147  0.9147
  0.8627  0.8627  0.8073  0.8073  0.7764  0.7764  0.7459  0.7459  0.7173  0.7173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145216.93175909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.58642972
  PAW double counting   =     14449.57129491   -14482.92887672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1916.84328035
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90825441 eV

  energy without entropy =     -319.90825441  energy(sigma->0) =     -319.90825441


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




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


    POTLOK:  cpu time      0.9656: real time      0.9724
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time     39.1508: real time     39.4962
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.6236: real time      2.6475
    MIXING:  cpu time      0.1262: real time      0.1274
    --------------------------------------------
      LOOP:  cpu time     42.8774: real time     43.2547

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3576908E-04  (-0.5998778E-07)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7377755 magnetization 

 Broyden mixing:
  rms(total) = 0.55734E-03    rms(broyden)= 0.55734E-03
  rms(prec ) = 0.56013E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.4805
 56.7738 38.0893 20.1455 11.0266  6.8558  5.2890  3.2747  2.6225  2.6225  2.5527
  2.1748  1.5812  1.5812  1.6918  1.6918  1.5558  1.5558  1.5018  1.1949  1.1949
  0.9949  0.9949  1.0827  1.0827  1.0502  1.0502  0.9698  0.9698  0.9943  0.9057
  0.9057  0.8158  0.8158  0.7930  0.7930  0.7524  0.7524  0.7852  0.7852  0.7153
  0.7153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145217.09917643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.58635206
  PAW double counting   =     14449.55915961   -14482.91662468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1916.67593786
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90829018 eV

  energy without entropy =     -319.90829018  energy(sigma->0) =     -319.90829018


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




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


    POTLOK:  cpu time      0.9728: real time      0.9806
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time     50.6478: real time     51.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.6170: real time      2.6335
    MIXING:  cpu time      0.1310: real time      0.1317
    --------------------------------------------
      LOOP:  cpu time     54.3802: real time     54.8148

 eigenvalue-minimisations  :  2332
 total energy-change (2. order) :-0.1147788E-04  (-0.5641587E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7377864 magnetization 

 Broyden mixing:
  rms(total) = 0.31366E-03    rms(broyden)= 0.31366E-03
  rms(prec ) = 0.31705E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.4002
 56.6114 38.7236 20.0527 11.0858  6.8885  5.2838  3.2551  2.5508  2.5508  2.5634
  2.2209  1.5811  1.5811  1.7278  1.7278  1.7184  1.7184  1.4980  1.2014  1.2014
  1.0034  1.0034  1.0926  1.0926  1.0872  0.9981  0.9981  0.9524  0.9524  0.9015
  0.9015  0.8154  0.8154  0.8085  0.8085  0.7564  0.7564  0.7688  0.7688  0.7175
  0.7175  0.3487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145217.18639446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.58625786
  PAW double counting   =     14449.57070098   -14482.92817267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1916.58863048
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90830166 eV

  energy without entropy =     -319.90830166  energy(sigma->0) =     -319.90830166


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




--------------------------------------- Iteration      1(  44)  ---------------------------------------


    POTLOK:  cpu time      0.9766: real time      0.9821
    SETDIJ:  cpu time      0.0100: real time      0.0101
     EDDAV:  cpu time     39.4077: real time     39.7417
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.6310: real time      2.6476
    MIXING:  cpu time      0.1361: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time     43.1627: real time     43.5200

 eigenvalue-minimisations  :  1660
 total energy-change (2. order) :-0.3438103E-05  (-0.8537005E-07)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7377929 magnetization 

 Broyden mixing:
  rms(total) = 0.40045E-03    rms(broyden)= 0.40045E-03
  rms(prec ) = 0.40415E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.6196
 64.1830 42.1867 20.7607 11.5381  7.0168  5.4346  3.5313  2.8250  2.4477  2.4477
  2.1468  1.5858  1.5858  1.7722  1.7722  1.5973  1.5973  1.2078  1.2078  1.5012
  1.0173  1.0173  1.0633  1.0633  1.1828  1.1828  0.9685  0.9685  0.8378  0.8378
  0.9209  0.9209  0.8605  0.7841  0.7841  0.8141  0.8141  0.7304  0.7304  0.7381
  0.7381  0.7164  0.6047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145217.19648199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.58621943
  PAW double counting   =     14449.57887923   -14482.93636479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1916.57849409
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90830510 eV

  energy without entropy =     -319.90830510  energy(sigma->0) =     -319.90830510


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




--------------------------------------- Iteration      1(  45)  ---------------------------------------


    POTLOK:  cpu time      0.9856: real time      0.9914
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time     38.4645: real time     38.9208
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.6105: real time      2.6282
    MIXING:  cpu time      0.1411: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time     42.2132: real time     42.6940

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.7117747E-05  (-0.2242446E-07)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7377872 magnetization 

 Broyden mixing:
  rms(total) = 0.34707E-03    rms(broyden)= 0.34707E-03
  rms(prec ) = 0.34957E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.8627
 74.5720 44.3209 21.2132 11.9526  7.2016  5.5130  3.5897  2.8907  2.5988  2.3493
  2.2809  1.5864  1.5864  1.7649  1.7649  1.4273  1.4273  1.5736  1.5736  1.1814
  1.1814  1.2059  1.2059  0.9765  0.9765  1.0453  1.0453  1.1370  0.9065  0.9065
  0.9228  0.9228  0.8586  0.8586  0.8770  0.8209  0.8209  0.7631  0.7631  0.7568
  0.7568  0.7138  0.7138  0.4529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145217.20898711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.58639782
  PAW double counting   =     14449.56827266   -14482.92577861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1916.56615410
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90831222 eV

  energy without entropy =     -319.90831222  energy(sigma->0) =     -319.90831222


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




--------------------------------------- Iteration      1(  46)  ---------------------------------------


    POTLOK:  cpu time      0.9748: real time      0.9816
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     39.4431: real time     39.7428
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.6294: real time      2.6457
    MIXING:  cpu time      0.1334: real time      0.1341
    --------------------------------------------
      LOOP:  cpu time     43.1858: real time     43.5093

 eigenvalue-minimisations  :  1676
 total energy-change (2. order) :-0.4885853E-05  (-0.2642487E-07)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7377869 magnetization 

 Broyden mixing:
  rms(total) = 0.31132E-03    rms(broyden)= 0.31132E-03
  rms(prec ) = 0.31285E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.4879
 82.4069 45.0900 21.4419 12.1917  7.2722  5.6546  3.7150  2.7388  2.7388  2.4439
  2.1995  1.5581  1.5581  1.7726  1.7726  1.6817  1.6817  1.4903  1.4903  1.1544
  1.1544  1.2109  1.2109  0.9324  0.9324  1.0461  1.0461  0.4672  0.8549  0.8549
  0.7376  0.7376  0.7045  0.7585  0.7585  0.8451  0.8451  0.8084  0.8084  0.7504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145217.23088452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.58634889
  PAW double counting   =     14449.58605640   -14482.94354333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1916.54423165
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90831710 eV

  energy without entropy =     -319.90831710  energy(sigma->0) =     -319.90831710


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




--------------------------------------- Iteration      1(  47)  ---------------------------------------


    POTLOK:  cpu time      0.9749: real time      0.9804
    SETDIJ:  cpu time      0.0080: real time      0.0080
     EDDAV:  cpu time     39.2237: real time     39.5464
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.6098: real time      2.6272
    MIXING:  cpu time      0.1254: real time      0.1263
    --------------------------------------------
      LOOP:  cpu time     42.9422: real time     43.2887

 eigenvalue-minimisations  :  1660
 total energy-change (2. order) :-0.3724756E-05  (-0.2519885E-07)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7377795 magnetization 

 Broyden mixing:
  rms(total) = 0.10938E-03    rms(broyden)= 0.10938E-03
  rms(prec ) = 0.11022E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.5276
 86.8617 45.5807 21.5565 12.2986  7.2528  5.7718  3.8828  2.8261  2.8261  2.3547
  2.2285  2.2285  1.5479  1.5479  1.7869  1.7869  1.6906  1.6906  1.2640  1.2640
  1.0379  1.0379  1.1842  1.1842  1.1470  1.1470  0.4539  0.8319  0.8319  0.9446
  0.9446  0.8059  0.8059  0.6923  0.6923  0.7781  0.7781  0.8075  0.8075  0.7358
  0.7358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145217.24986933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.58631639
  PAW double counting   =     14449.62124359   -14482.97871106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1916.52523754
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90832083 eV

  energy without entropy =     -319.90832083  energy(sigma->0) =     -319.90832083


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




--------------------------------------- Iteration      1(  48)  ---------------------------------------


    POTLOK:  cpu time      0.9718: real time      0.9789
    SETDIJ:  cpu time      0.0106: real time      0.0107
     EDDAV:  cpu time     39.1760: real time     39.4952
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.6255: real time      2.6427
    MIXING:  cpu time      0.1311: real time      0.1321
    --------------------------------------------
      LOOP:  cpu time     42.9154: real time     43.2599

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3425832E-05  (-0.5843185E-07)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7377917 magnetization 

 Broyden mixing:
  rms(total) = 0.86761E-04    rms(broyden)= 0.86755E-04
  rms(prec ) = 0.87746E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.4466
 88.1263 45.7227 21.5755 12.3513  7.2627  5.7882  3.7051  2.8333  2.8333  2.4812
  1.5418  1.5418  2.2055  1.8024  1.8024  2.0018  2.0018  1.5146  1.3075  1.3075
  1.1227  1.1227  1.1891  1.1891  1.0454  1.0454  0.9206  0.9206  0.4369  0.4713
  0.9453  0.9453  0.8253  0.8253  0.6892  0.6892  0.7801  0.7801  0.8073  0.8073
  0.7466  0.7466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145217.25814590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.58615791
  PAW double counting   =     14449.64118552   -14482.99861599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1916.51684292
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90832425 eV

  energy without entropy =     -319.90832425  energy(sigma->0) =     -319.90832425


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




--------------------------------------- Iteration      1(  49)  ---------------------------------------


    POTLOK:  cpu time      0.9713: real time      0.9783
    SETDIJ:  cpu time      0.0106: real time      0.0107
     EDDAV:  cpu time     37.3066: real time     37.6250
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time     38.2890: real time     38.6144

 eigenvalue-minimisations  :  1548
 total energy-change (2. order) :-0.4215090E-06  (-0.8070850E-08)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7377917 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07334136
  Ewald energy   TEWEN  =    139439.52434484
  -Hartree energ DENC   =   -145217.25761876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.58619682
  PAW double counting   =     14449.63014217   -14482.98759016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1916.51739187
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90832468 eV

  energy without entropy =     -319.90832468  energy(sigma->0) =     -319.90832468


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




 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 -59.2489       2 -59.2624       3 -59.2489       4 -59.2627       5 -59.2622
       6 -59.2621       7 -59.2621       8 -59.2623       9 -59.2622      10 -59.2627
      11 -59.2567      12 -59.2526      13 -59.2624      14 -59.2623      15 -59.2526
      16 -59.2567      17 -42.9339      18 -42.9727      19 -42.9341      20 -42.9337
      21 -42.9322      22 -42.9493      23 -42.9322      24 -42.9336      25 -42.9336
      26 -42.9493      27 -42.9524      28 -42.9339      29 -42.9341      30 -42.9524
      31 -42.9727      32 -42.9337      33 -72.8524      34 -72.8661      35 -72.8569
      36 -72.8524      37 -72.8531      38 -72.8525      39 -72.8592      40 -72.8524
      41 -72.8525      42 -72.8531      43 -72.8527      44 -72.8569      45 -72.8524
      46 -72.8661      47 -72.8527      48 -72.8592
 
 
 
 E-fermi :  -7.2542     XC(G=0):  -2.2878     alpha+bet : -1.5093

 Fermi energy:        -7.2542197134

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1569      2.00000
      2     -22.1251      2.00000
      3     -22.0830      2.00000
      4     -22.0445      2.00000
      5     -22.0428      2.00000
      6     -22.0376      2.00000
      7     -22.0229      2.00000
      8     -22.0195      2.00000
      9     -22.0056      2.00000
     10     -21.9949      2.00000
     11     -21.9943      2.00000
     12     -21.9852      2.00000
     13     -21.9801      2.00000
     14     -21.9618      2.00000
     15     -21.9335      2.00000
     16     -21.9146      2.00000
     17     -13.1755      2.00000
     18     -13.1716      2.00000
     19     -13.1608      2.00000
     20     -13.1449      2.00000
     21     -13.1327      2.00000
     22     -13.1296      2.00000
     23     -13.1280      2.00000
     24     -13.1242      2.00000
     25     -13.1235      2.00000
     26     -13.1229      2.00000
     27     -13.1176      2.00000
     28     -13.1153      2.00000
     29     -13.1108      2.00000
     30     -13.1104      2.00000
     31     -13.0989      2.00000
     32     -13.0980      2.00000
     33      -9.2530      2.00000
     34      -9.2507      2.00000
     35      -9.2143      2.00000
     36      -9.1867      2.00000
     37      -9.1801      2.00000
     38      -9.1789      2.00000
     39      -9.1639      2.00000
     40      -9.1622      2.00000
     41      -9.1492      2.00000
     42      -9.1427      2.00000
     43      -9.1419      2.00000
     44      -9.1181      2.00000
     45      -9.1110      2.00000
     46      -9.0873      2.00000
     47      -9.0316      2.00000
     48      -8.9809      2.00000
     49      -8.6995      2.00000
     50      -8.6782      2.00000
     51      -8.5979      2.00000
     52      -8.5172      2.00000
     53      -8.5024      2.00000
     54      -8.4923      2.00000
     55      -8.4552      2.00000
     56      -8.4543      2.00000
     57      -8.3937      2.00000
     58      -8.3815      2.00000
     59      -8.2732      2.00000
     60      -8.2111      2.00000
     61      -8.1564      2.00000
     62      -8.1383      2.00000
     63      -8.1122      2.00000
     64      -8.0230      2.00000
     65      -7.9636      2.00000
     66      -7.8680      2.00000
     67      -7.8537      2.00000
     68      -7.7992      2.00000
     69      -7.7152      2.00000
     70      -7.6604      2.00000
     71      -7.6271      2.00000
     72      -7.6079      2.00000
     73      -7.5523      2.00000
     74      -7.4980      2.00000
     75      -7.4791      2.00000
     76      -7.4482      2.00000
     77      -7.4458      2.00000
     78      -7.4339      2.00000
     79      -7.4115      2.00000
     80      -7.3942      2.00000
     81      -0.1611      0.00000
     82      -0.1436      0.00000
     83      -0.0382      0.00000
     84       0.0045      0.00000
     85       0.0073      0.00000
     86       0.0111      0.00000
     87       0.0489      0.00000
     88       0.0705      0.00000
     89       0.1305      0.00000
     90       0.1369      0.00000
     91       0.2450      0.00000
     92       0.3847      0.00000
     93       0.3944      0.00000
     94       0.4363      0.00000
     95       0.4744      0.00000
     96       0.6142      0.00000
     97       0.6154      0.00000
     98       0.7554      0.00000
     99       0.7915      0.00000
    100       0.8631      0.00000
    101       0.9012      0.00000
    102       0.9389      0.00000
    103       1.0401      0.00000
    104       1.0628      0.00000
    105       1.1567      0.00000
    106       1.1761      0.00000
    107       1.2036      0.00000
    108       1.2158      0.00000

 k-point     2 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1505      2.00000
      2     -22.1195      2.00000
      3     -22.0788      2.00000
      4     -22.0732      2.00000
      5     -22.0492      2.00000
      6     -22.0382      2.00000
      7     -22.0205      2.00000
      8     -22.0163      2.00000
      9     -22.0053      2.00000
     10     -21.9978      2.00000
     11     -21.9962      2.00000
     12     -21.9765      2.00000
     13     -21.9664      2.00000
     14     -21.9600      2.00000
     15     -21.9361      2.00000
     16     -21.9177      2.00000
     17     -13.1754      2.00000
     18     -13.1707      2.00000
     19     -13.1602      2.00000
     20     -13.1475      2.00000
     21     -13.1461      2.00000
     22     -13.1389      2.00000
     23     -13.1369      2.00000
     24     -13.1280      2.00000
     25     -13.1250      2.00000
     26     -13.1179      2.00000
     27     -13.1126      2.00000
     28     -13.1101      2.00000
     29     -13.1043      2.00000
     30     -13.1015      2.00000
     31     -13.0965      2.00000
     32     -13.0920      2.00000
     33      -9.2815      2.00000
     34      -9.2265      2.00000
     35      -9.2133      2.00000
     36      -9.2086      2.00000
     37      -9.2007      2.00000
     38      -9.1674      2.00000
     39      -9.1632      2.00000
     40      -9.1475      2.00000
     41      -9.1368      2.00000
     42      -9.1317      2.00000
     43      -9.1246      2.00000
     44      -9.1091      2.00000
     45      -9.1021      2.00000
     46      -9.0699      2.00000
     47      -9.0394      2.00000
     48      -8.9910      2.00000
     49      -8.7500      2.00000
     50      -8.7091      2.00000
     51      -8.6388      2.00000
     52      -8.6084      2.00000
     53      -8.5835      2.00000
     54      -8.5072      2.00000
     55      -8.4835      2.00000
     56      -8.3745      2.00000
     57      -8.3510      2.00000
     58      -8.2645      2.00000
     59      -8.2142      2.00000
     60      -8.1848      2.00000
     61      -8.1658      2.00000
     62      -8.1197      2.00000
     63      -8.0703      2.00000
     64      -8.0171      2.00000
     65      -7.9455      2.00000
     66      -7.8962      2.00000
     67      -7.8512      2.00000
     68      -7.7812      2.00000
     69      -7.7085      2.00000
     70      -7.6691      2.00000
     71      -7.6319      2.00000
     72      -7.6073      2.00000
     73      -7.5761      2.00000
     74      -7.5173      2.00000
     75      -7.5029      2.00000
     76      -7.4547      2.00000
     77      -7.4510      2.00000
     78      -7.4413      2.00000
     79      -7.4138      2.00000
     80      -7.3949      2.00000
     81      -0.2300      0.00000
     82      -0.2033      0.00000
     83      -0.1114      0.00000
     84      -0.0563      0.00000
     85      -0.0187      0.00000
     86       0.0104      0.00000
     87       0.0400      0.00000
     88       0.1258      0.00000
     89       0.1957      0.00000
     90       0.2528      0.00000
     91       0.3436      0.00000
     92       0.3747      0.00000
     93       0.4407      0.00000
     94       0.4676      0.00000
     95       0.5391      0.00000
     96       0.5964      0.00000
     97       0.6549      0.00000
     98       0.6774      0.00000
     99       0.8087      0.00000
    100       0.8422      0.00000
    101       0.9535      0.00000
    102       0.9773      0.00000
    103       1.0420      0.00000
    104       1.0688      0.00000
    105       1.1620      0.00000
    106       1.1816      0.00000
    107       1.2008      0.00000
    108       1.2704      0.00000

 k-point     3 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1324      2.00000
      2     -22.1067      2.00000
      3     -22.1018      2.00000
      4     -22.0796      2.00000
      5     -22.0641      2.00000
      6     -22.0438      2.00000
      7     -22.0301      2.00000
      8     -22.0135      2.00000
      9     -22.0039      2.00000
     10     -22.0007      2.00000
     11     -21.9831      2.00000
     12     -21.9701      2.00000
     13     -21.9589      2.00000
     14     -21.9445      2.00000
     15     -21.9419      2.00000
     16     -21.9271      2.00000
     17     -13.1725      2.00000
     18     -13.1677      2.00000
     19     -13.1627      2.00000
     20     -13.1582      2.00000
     21     -13.1564      2.00000
     22     -13.1472      2.00000
     23     -13.1416      2.00000
     24     -13.1310      2.00000
     25     -13.1257      2.00000
     26     -13.1154      2.00000
     27     -13.1087      2.00000
     28     -13.1081      2.00000
     29     -13.1015      2.00000
     30     -13.0933      2.00000
     31     -13.0874      2.00000
     32     -13.0839      2.00000
     33      -9.2835      2.00000
     34      -9.2579      2.00000
     35      -9.2252      2.00000
     36      -9.2132      2.00000
     37      -9.1958      2.00000
     38      -9.1818      2.00000
     39      -9.1463      2.00000
     40      -9.1297      2.00000
     41      -9.1185      2.00000
     42      -9.1109      2.00000
     43      -9.0933      2.00000
     44      -9.0821      2.00000
     45      -9.0683      2.00000
     46      -9.0566      2.00000
     47      -9.0468      2.00000
     48      -9.0182      2.00000
     49      -8.8561      2.00000
     50      -8.7805      2.00000
     51      -8.7509      2.00000
     52      -8.6097      2.00000
     53      -8.5360      2.00000
     54      -8.5259      2.00000
     55      -8.4980      2.00000
     56      -8.4261      2.00000
     57      -8.3077      2.00000
     58      -8.2292      2.00000
     59      -8.2042      2.00000
     60      -8.1675      2.00000
     61      -8.0871      2.00000
     62      -8.0310      2.00000
     63      -7.9783      2.00000
     64      -7.9451      2.00000
     65      -7.9170      2.00000
     66      -7.8824      2.00000
     67      -7.8565      2.00000
     68      -7.7932      2.00000
     69      -7.7321      2.00000
     70      -7.6975      2.00000
     71      -7.6630      2.00000
     72      -7.6336      2.00000
     73      -7.6005      2.00000
     74      -7.5736      2.00000
     75      -7.4976      2.00000
     76      -7.4630      2.00000
     77      -7.4547      2.00000
     78      -7.4417      2.00000
     79      -7.4355      2.00000
     80      -7.3977      2.00000
     81      -0.3206      0.00000
     82      -0.2722      0.00000
     83      -0.2090      0.00000
     84      -0.0496      0.00000
     85      -0.0061      0.00000
     86       0.0313      0.00000
     87       0.0544      0.00000
     88       0.1265      0.00000
     89       0.2383      0.00000
     90       0.2802      0.00000
     91       0.3597      0.00000
     92       0.4057      0.00000
     93       0.4985      0.00000
     94       0.5502      0.00000
     95       0.6073      0.00000
     96       0.6743      0.00000
     97       0.7226      0.00000
     98       0.7622      0.00000
     99       0.7983      0.00000
    100       0.8987      0.00000
    101       0.9300      0.00000
    102       0.9863      0.00000
    103       1.0707      0.00000
    104       1.0980      0.00000
    105       1.1149      0.00000
    106       1.2031      0.00000
    107       1.2307      0.00000
    108       1.2503      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -22.1165      2.00000
      2     -22.0893      2.00000
      3     -22.0534      2.00000
      4     -22.0207      2.00000
      5     -22.0191      2.00000
      6     -22.0151      2.00000
      7     -22.0028      2.00000
      8     -21.9992      2.00000
      9     -21.9887      2.00000
     10     -21.9803      2.00000
     11     -21.9780      2.00000
     12     -21.9720      2.00000
     13     -21.9671      2.00000
     14     -21.9542      2.00000
     15     -21.9326      2.00000
     16     -21.9187      2.00000
     17     -13.4194      2.00000
     18     -13.4192      2.00000
     19     -13.4141      2.00000
     20     -13.4048      2.00000
     21     -13.4019      2.00000
     22     -13.4001      2.00000
     23     -13.3965      2.00000
     24     -13.3950      2.00000
     25     -13.3846      2.00000
     26     -13.3836      2.00000
     27     -13.3753      2.00000
     28     -13.3732      2.00000
     29     -13.3719      2.00000
     30     -13.3710      2.00000
     31     -13.3644      2.00000
     32     -13.3637      2.00000
     33      -8.8254      2.00000
     34      -8.8245      2.00000
     35      -8.7851      2.00000
     36      -8.7829      2.00000
     37      -8.7749      2.00000
     38      -8.7740      2.00000
     39      -8.7687      2.00000
     40      -8.7673      2.00000
     41      -8.7547      2.00000
     42      -8.7492      2.00000
     43      -8.7213      2.00000
     44      -8.7074      2.00000
     45      -8.6921      2.00000
     46      -8.6821      2.00000
     47      -8.6373      2.00000
     48      -8.5858      2.00000
     49      -8.5272      2.00000
     50      -8.5059      2.00000
     51      -8.4490      2.00000
     52      -8.3640      2.00000
     53      -8.3448      2.00000
     54      -8.3318      2.00000
     55      -8.3169      2.00000
     56      -8.2997      2.00000
     57      -8.2576      2.00000
     58      -8.2354      2.00000
     59      -8.1568      2.00000
     60      -8.1122      2.00000
     61      -8.0652      2.00000
     62      -8.0546      2.00000
     63      -8.0286      2.00000
     64      -7.9525      2.00000
     65      -7.9177      2.00000
     66      -7.8350      2.00000
     67      -7.8267      2.00000
     68      -7.7897      2.00000
     69      -7.7104      2.00000
     70      -7.6814      2.00000
     71      -7.6547      2.00000
     72      -7.6398      2.00000
     73      -7.5998      2.00000
     74      -7.5425      2.00000
     75      -7.5409      2.00000
     76      -7.5317      2.00000
     77      -7.5240      2.00000
     78      -7.5042      2.00000
     79      -7.4844      2.00000
     80      -7.4752      2.00000
     81      -0.3496      0.00000
     82      -0.3436      0.00000
     83      -0.2502      0.00000
     84      -0.2337      0.00000
     85      -0.2230      0.00000
     86      -0.2220      0.00000
     87      -0.1963      0.00000
     88      -0.1954      0.00000
     89      -0.1883      0.00000
     90      -0.1851      0.00000
     91      -0.1552      0.00000
     92      -0.0897      0.00000
     93      -0.0003      0.00000
     94       0.1794      0.00000
     95       0.2115      0.00000
     96       0.2577      0.00000
     97       0.2905      0.00000
     98       0.3762      0.00000
     99       0.3850      0.00000
    100       0.4138      0.00000
    101       0.5259      0.00000
    102       0.5806      0.00000
    103       0.5916      0.00000
    104       0.6721      0.00000
    105       0.6778      0.00000
    106       0.8010      0.00000
    107       0.8573      0.00000
    108       0.8689      0.00000

 k-point     5 :       0.2000   -0.0000    0.2000
  band No.  band energies     occupation 
      1     -22.1111      2.00000
      2     -22.0844      2.00000
      3     -22.0498      2.00000
      4     -22.0449      2.00000
      5     -22.0245      2.00000
      6     -22.0158      2.00000
      7     -22.0005      2.00000
      8     -21.9966      2.00000
      9     -21.9883      2.00000
     10     -21.9818      2.00000
     11     -21.9807      2.00000
     12     -21.9644      2.00000
     13     -21.9577      2.00000
     14     -21.9520      2.00000
     15     -21.9343      2.00000
     16     -21.9209      2.00000
     17     -13.4248      2.00000
     18     -13.4196      2.00000
     19     -13.4155      2.00000
     20     -13.4113      2.00000
     21     -13.4073      2.00000
     22     -13.4017      2.00000
     23     -13.3973      2.00000
     24     -13.3913      2.00000
     25     -13.3897      2.00000
     26     -13.3827      2.00000
     27     -13.3799      2.00000
     28     -13.3722      2.00000
     29     -13.3688      2.00000
     30     -13.3658      2.00000
     31     -13.3561      2.00000
     32     -13.3537      2.00000
     33      -8.8546      2.00000
     34      -8.8006      2.00000
     35      -8.7942      2.00000
     36      -8.7849      2.00000
     37      -8.7775      2.00000
     38      -8.7703      2.00000
     39      -8.7610      2.00000
     40      -8.7527      2.00000
     41      -8.7442      2.00000
     42      -8.7305      2.00000
     43      -8.7270      2.00000
     44      -8.7142      2.00000
     45      -8.7016      2.00000
     46      -8.6543      2.00000
     47      -8.6467      2.00000
     48      -8.5941      2.00000
     49      -8.5454      2.00000
     50      -8.5160      2.00000
     51      -8.4649      2.00000
     52      -8.4598      2.00000
     53      -8.4273      2.00000
     54      -8.3569      2.00000
     55      -8.3325      2.00000
     56      -8.2488      2.00000
     57      -8.2255      2.00000
     58      -8.1435      2.00000
     59      -8.1121      2.00000
     60      -8.0834      2.00000
     61      -8.0707      2.00000
     62      -8.0366      2.00000
     63      -7.9951      2.00000
     64      -7.9471      2.00000
     65      -7.8954      2.00000
     66      -7.8563      2.00000
     67      -7.8241      2.00000
     68      -7.7703      2.00000
     69      -7.7062      2.00000
     70      -7.6839      2.00000
     71      -7.6564      2.00000
     72      -7.6396      2.00000
     73      -7.6121      2.00000
     74      -7.5622      2.00000
     75      -7.5434      2.00000
     76      -7.5356      2.00000
     77      -7.5279      2.00000
     78      -7.5209      2.00000
     79      -7.4992      2.00000
     80      -7.4865      2.00000
     81      -0.4149      0.00000
     82      -0.3873      0.00000
     83      -0.3252      0.00000
     84      -0.2724      0.00000
     85      -0.2560      0.00000
     86      -0.2495      0.00000
     87      -0.1940      0.00000
     88      -0.1721      0.00000
     89      -0.1494      0.00000
     90      -0.0711      0.00000
     91      -0.0524      0.00000
     92      -0.0074      0.00000
     93       0.0442      0.00000
     94       0.1722      0.00000
     95       0.1957      0.00000
     96       0.2080      0.00000
     97       0.2639      0.00000
     98       0.3312      0.00000
     99       0.3551      0.00000
    100       0.4513      0.00000
    101       0.5558      0.00000
    102       0.5793      0.00000
    103       0.6080      0.00000
    104       0.6765      0.00000
    105       0.7068      0.00000
    106       0.8212      0.00000
    107       0.8462      0.00000
    108       0.8855      0.00000

 k-point     6 :       0.4000   -0.0000    0.2000
  band No.  band energies     occupation 
      1     -22.0955      2.00000
      2     -22.0735      2.00000
      3     -22.0692      2.00000
      4     -22.0505      2.00000
      5     -22.0370      2.00000
      6     -22.0205      2.00000
      7     -22.0083      2.00000
      8     -21.9945      2.00000
      9     -21.9872      2.00000
     10     -21.9845      2.00000
     11     -21.9696      2.00000
     12     -21.9607      2.00000
     13     -21.9507      2.00000
     14     -21.9407      2.00000
     15     -21.9379      2.00000
     16     -21.9275      2.00000
     17     -13.4288      2.00000
     18     -13.4249      2.00000
     19     -13.4219      2.00000
     20     -13.4142      2.00000
     21     -13.4117      2.00000
     22     -13.4048      2.00000
     23     -13.3985      2.00000
     24     -13.3958      2.00000
     25     -13.3879      2.00000
     26     -13.3829      2.00000
     27     -13.3798      2.00000
     28     -13.3707      2.00000
     29     -13.3644      2.00000
     30     -13.3577      2.00000
     31     -13.3465      2.00000
     32     -13.3449      2.00000
     33      -8.8568      2.00000
     34      -8.8353      2.00000
     35      -8.7900      2.00000
     36      -8.7740      2.00000
     37      -8.7674      2.00000
     38      -8.7632      2.00000
     39      -8.7573      2.00000
     40      -8.7485      2.00000
     41      -8.7392      2.00000
     42      -8.7242      2.00000
     43      -8.7104      2.00000
     44      -8.6862      2.00000
     45      -8.6720      2.00000
     46      -8.6678      2.00000
     47      -8.6409      2.00000
     48      -8.6193      2.00000
     49      -8.6124      2.00000
     50      -8.5679      2.00000
     51      -8.5452      2.00000
     52      -8.4646      2.00000
     53      -8.3993      2.00000
     54      -8.3855      2.00000
     55      -8.3411      2.00000
     56      -8.2996      2.00000
     57      -8.1918      2.00000
     58      -8.1252      2.00000
     59      -8.1044      2.00000
     60      -8.0761      2.00000
     61      -8.0078      2.00000
     62      -7.9544      2.00000
     63      -7.9167      2.00000
     64      -7.8813      2.00000
     65      -7.8720      2.00000
     66      -7.8437      2.00000
     67      -7.8173      2.00000
     68      -7.7652      2.00000
     69      -7.7200      2.00000
     70      -7.6907      2.00000
     71      -7.6747      2.00000
     72      -7.6512      2.00000
     73      -7.6338      2.00000
     74      -7.6111      2.00000
     75      -7.5637      2.00000
     76      -7.5444      2.00000
     77      -7.5302      2.00000
     78      -7.5251      2.00000
     79      -7.5177      2.00000
     80      -7.5086      2.00000
     81      -0.4703      0.00000
     82      -0.4518      0.00000
     83      -0.3942      0.00000
     84      -0.2997      0.00000
     85      -0.2786      0.00000
     86      -0.1861      0.00000
     87      -0.1708      0.00000
     88      -0.1452      0.00000
     89      -0.1047      0.00000
     90      -0.0642      0.00000
     91      -0.0273      0.00000
     92       0.0336      0.00000
     93       0.0825      0.00000
     94       0.1423      0.00000
     95       0.1990      0.00000
     96       0.2717      0.00000
     97       0.2769      0.00000
     98       0.3500      0.00000
     99       0.3940      0.00000
    100       0.4627      0.00000
    101       0.4921      0.00000
    102       0.5779      0.00000
    103       0.6103      0.00000
    104       0.6912      0.00000
    105       0.7463      0.00000
    106       0.7791      0.00000
    107       0.8400      0.00000
    108       0.8445      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -22.0266      2.00000
      2     -22.0119      2.00000
      3     -21.9932      2.00000
      4     -21.9764      2.00000
      5     -21.9750      2.00000
      6     -21.9739      2.00000
      7     -21.9683      2.00000
      8     -21.9664      2.00000
      9     -21.9628      2.00000
     10     -21.9602      2.00000
     11     -21.9567      2.00000
     12     -21.9558      2.00000
     13     -21.9509      2.00000
     14     -21.9507      2.00000
     15     -21.9474      2.00000
     16     -21.9470      2.00000
     17     -13.7661      2.00000
     18     -13.7652      2.00000
     19     -13.7631      2.00000
     20     -13.7613      2.00000
     21     -13.7603      2.00000
     22     -13.7598      2.00000
     23     -13.7503      2.00000
     24     -13.7502      2.00000
     25     -13.7367      2.00000
     26     -13.7366      2.00000
     27     -13.7270      2.00000
     28     -13.7268      2.00000
     29     -13.7223      2.00000
     30     -13.7222      2.00000
     31     -13.7207      2.00000
     32     -13.7205      2.00000
     33      -8.2706      2.00000
     34      -8.2674      2.00000
     35      -8.2520      2.00000
     36      -8.2519      2.00000
     37      -8.2453      2.00000
     38      -8.2442      2.00000
     39      -8.2387      2.00000
     40      -8.2374      2.00000
     41      -8.2188      2.00000
     42      -8.2069      2.00000
     43      -8.1825      2.00000
     44      -8.1383      2.00000
     45      -8.1187      2.00000
     46      -8.1091      2.00000
     47      -8.0678      2.00000
     48      -8.0367      2.00000
     49      -8.0192      2.00000
     50      -8.0174      2.00000
     51      -7.9861      2.00000
     52      -7.9797      2.00000
     53      -7.9686      2.00000
     54      -7.9596      2.00000
     55      -7.9505      2.00000
     56      -7.9298      2.00000
     57      -7.9067      2.00000
     58      -7.8827      2.00000
     59      -7.8779      2.00000
     60      -7.8747      2.00000
     61      -7.8743      2.00000
     62      -7.8397      2.00000
     63      -7.8328      2.00000
     64      -7.8220      2.00000
     65      -7.8088      2.00000
     66      -7.7826      2.00000
     67      -7.7799      2.00000
     68      -7.7772      2.00000
     69      -7.7752      2.00000
     70      -7.7653      2.00000
     71      -7.7543      2.00000
     72      -7.7407      2.00000
     73      -7.7291      2.00000
     74      -7.7265      2.00000
     75      -7.7220      2.00000
     76      -7.7204      2.00000
     77      -7.7088      2.00000
     78      -7.6981      2.00000
     79      -7.6763      2.00000
     80      -7.6423      2.00000
     81      -0.7975      0.00000
     82      -0.7898      0.00000
     83      -0.6749      0.00000
     84      -0.6737      0.00000
     85      -0.5459      0.00000
     86      -0.5044      0.00000
     87      -0.4456      0.00000
     88      -0.4309      0.00000
     89      -0.4258      0.00000
     90      -0.3910      0.00000
     91      -0.3868      0.00000
     92      -0.3790      0.00000
     93      -0.3149      0.00000
     94      -0.2600      0.00000
     95      -0.2433      0.00000
     96      -0.2402      0.00000
     97      -0.1709      0.00000
     98      -0.1635      0.00000
     99      -0.1222      0.00000
    100      -0.1211      0.00000
    101      -0.0743      0.00000
    102      -0.0660      0.00000
    103      -0.0367      0.00000
    104       0.0246      0.00000
    105       0.0323      0.00000
    106       0.0544      0.00000
    107       0.0578      0.00000
    108       0.1220      0.00000

 k-point     8 :       0.2000   -0.0000    0.4000
  band No.  band energies     occupation 
      1     -22.0236      2.00000
      2     -22.0093      2.00000
      3     -21.9914      2.00000
      4     -21.9881      2.00000
      5     -21.9787      2.00000
      6     -21.9747      2.00000
      7     -21.9673      2.00000
      8     -21.9639      2.00000
      9     -21.9626      2.00000
     10     -21.9598      2.00000
     11     -21.9572      2.00000
     12     -21.9548      2.00000
     13     -21.9512      2.00000
     14     -21.9498      2.00000
     15     -21.9455      2.00000
     16     -21.9453      2.00000
     17     -13.7756      2.00000
     18     -13.7746      2.00000
     19     -13.7668      2.00000
     20     -13.7656      2.00000
     21     -13.7577      2.00000
     22     -13.7564      2.00000
     23     -13.7494      2.00000
     24     -13.7492      2.00000
     25     -13.7384      2.00000
     26     -13.7380      2.00000
     27     -13.7307      2.00000
     28     -13.7302      2.00000
     29     -13.7203      2.00000
     30     -13.7202      2.00000
     31     -13.7077      2.00000
     32     -13.7074      2.00000
     33      -8.3082      2.00000
     34      -8.3047      2.00000
     35      -8.2695      2.00000
     36      -8.2502      2.00000
     37      -8.2455      2.00000
     38      -8.2355      2.00000
     39      -8.2315      2.00000
     40      -8.2107      2.00000
     41      -8.1918      2.00000
     42      -8.1850      2.00000
     43      -8.1714      2.00000
     44      -8.1412      2.00000
     45      -8.1213      2.00000
     46      -8.1021      2.00000
     47      -8.0618      2.00000
     48      -8.0600      2.00000
     49      -8.0500      2.00000
     50      -8.0260      2.00000
     51      -8.0050      2.00000
     52      -7.9859      2.00000
     53      -7.9731      2.00000
     54      -7.9533      2.00000
     55      -7.9377      2.00000
     56      -7.9272      2.00000
     57      -7.9043      2.00000
     58      -7.8693      2.00000
     59      -7.8658      2.00000
     60      -7.8581      2.00000
     61      -7.8524      2.00000
     62      -7.8443      2.00000
     63      -7.8261      2.00000
     64      -7.8093      2.00000
     65      -7.8019      2.00000
     66      -7.7898      2.00000
     67      -7.7844      2.00000
     68      -7.7787      2.00000
     69      -7.7758      2.00000
     70      -7.7653      2.00000
     71      -7.7565      2.00000
     72      -7.7520      2.00000
     73      -7.7467      2.00000
     74      -7.7437      2.00000
     75      -7.7300      2.00000
     76      -7.7058      2.00000
     77      -7.6998      2.00000
     78      -7.6852      2.00000
     79      -7.6713      2.00000
     80      -7.6495      2.00000
     81      -0.7705      0.00000
     82      -0.7315      0.00000
     83      -0.6622      0.00000
     84      -0.6264      0.00000
     85      -0.5293      0.00000
     86      -0.5103      0.00000
     87      -0.5076      0.00000
     88      -0.4546      0.00000
     89      -0.4362      0.00000
     90      -0.4136      0.00000
     91      -0.4030      0.00000
     92      -0.3491      0.00000
     93      -0.3109      0.00000
     94      -0.2708      0.00000
     95      -0.2621      0.00000
     96      -0.2480      0.00000
     97      -0.2170      0.00000
     98      -0.1904      0.00000
     99      -0.1365      0.00000
    100      -0.1084      0.00000
    101      -0.0711      0.00000
    102      -0.0521      0.00000
    103      -0.0146      0.00000
    104       0.0255      0.00000
    105       0.0531      0.00000
    106       0.0636      0.00000
    107       0.1102      0.00000
    108       0.1230      0.00000

 k-point     9 :       0.4000   -0.0000    0.4000
  band No.  band energies     occupation 
      1     -22.0150      2.00000
      2     -22.0033      2.00000
      3     -22.0011      2.00000
      4     -21.9917      2.00000
      5     -21.9848      2.00000
      6     -21.9774      2.00000
      7     -21.9698      2.00000
      8     -21.9652      2.00000
      9     -21.9611      2.00000
     10     -21.9586      2.00000
     11     -21.9561      2.00000
     12     -21.9536      2.00000
     13     -21.9499      2.00000
     14     -21.9490      2.00000
     15     -21.9434      2.00000
     16     -21.9432      2.00000
     17     -13.7837      2.00000
     18     -13.7832      2.00000
     19     -13.7725      2.00000
     20     -13.7717      2.00000
     21     -13.7591      2.00000
     22     -13.7583      2.00000
     23     -13.7488      2.00000
     24     -13.7484      2.00000
     25     -13.7402      2.00000
     26     -13.7401      2.00000
     27     -13.7295      2.00000
     28     -13.7289      2.00000
     29     -13.7136      2.00000
     30     -13.7131      2.00000
     31     -13.6979      2.00000
     32     -13.6977      2.00000
     33      -8.3437      2.00000
     34      -8.3318      2.00000
     35      -8.2868      2.00000
     36      -8.2509      2.00000
     37      -8.2476      2.00000
     38      -8.2374      2.00000
     39      -8.2189      2.00000
     40      -8.1942      2.00000
     41      -8.1791      2.00000
     42      -8.1626      2.00000
     43      -8.1536      2.00000
     44      -8.1263      2.00000
     45      -8.1090      2.00000
     46      -8.1022      2.00000
     47      -8.0822      2.00000
     48      -8.0746      2.00000
     49      -8.0522      2.00000
     50      -8.0343      2.00000
     51      -8.0217      2.00000
     52      -8.0039      2.00000
     53      -7.9735      2.00000
     54      -7.9596      2.00000
     55      -7.9414      2.00000
     56      -7.9223      2.00000
     57      -7.9127      2.00000
     58      -7.8742      2.00000
     59      -7.8570      2.00000
     60      -7.8465      2.00000
     61      -7.8364      2.00000
     62      -7.8288      2.00000
     63      -7.8112      2.00000
     64      -7.8072      2.00000
     65      -7.7966      2.00000
     66      -7.7952      2.00000
     67      -7.7802      2.00000
     68      -7.7778      2.00000
     69      -7.7738      2.00000
     70      -7.7673      2.00000
     71      -7.7557      2.00000
     72      -7.7507      2.00000
     73      -7.7445      2.00000
     74      -7.7349      2.00000
     75      -7.7140      2.00000
     76      -7.7092      2.00000
     77      -7.6977      2.00000
     78      -7.6842      2.00000
     79      -7.6793      2.00000
     80      -7.6691      2.00000
     81      -0.6635      0.00000
     82      -0.6350      0.00000
     83      -0.6124      0.00000
     84      -0.5687      0.00000
     85      -0.5520      0.00000
     86      -0.5481      0.00000
     87      -0.5213      0.00000
     88      -0.5011      0.00000
     89      -0.4863      0.00000
     90      -0.4342      0.00000
     91      -0.4070      0.00000
     92      -0.3843      0.00000
     93      -0.3358      0.00000
     94      -0.2905      0.00000
     95      -0.2708      0.00000
     96      -0.2393      0.00000
     97      -0.2226      0.00000
     98      -0.2111      0.00000
     99      -0.1605      0.00000
    100      -0.1196      0.00000
    101      -0.0932      0.00000
    102      -0.0076      0.00000
    103       0.0180      0.00000
    104       0.0262      0.00000
    105       0.0565      0.00000
    106       0.0641      0.00000
    107       0.0928      0.00000
    108       0.1232      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
 10.289  13.685  -0.000  -0.005   0.000   0.000   0.019  -0.000
 13.685  18.199  -0.000  -0.006   0.000   0.000   0.025  -0.000
 -0.000  -0.000  -4.392   0.000   0.000   8.591  -0.000  -0.000
 -0.005  -0.006   0.000  -4.423  -0.000  -0.000   8.637   0.000
  0.000   0.000   0.000  -0.000  -4.392  -0.000   0.000   8.591
  0.000   0.000   8.591  -0.000  -0.000 -18.943   0.000   0.000
  0.019   0.025  -0.000   8.637   0.000   0.000 -19.009  -0.000
 -0.000  -0.000  -0.000   0.000   8.591   0.000  -0.000 -18.943
 total augmentation occupancy for first ion, spin component:           1
  8.584  -3.838  -0.002  -1.187   0.002  -0.000  -0.224   0.000
 -3.838   1.840   0.002   0.762  -0.001   0.000   0.136  -0.000
 -0.002   0.002   1.180  -0.000   0.001   0.073  -0.000   0.000
 -1.187   0.762  -0.000   2.362   0.001  -0.000   0.247   0.000
  0.002  -0.001   0.001   0.001   1.181   0.000   0.000   0.073
 -0.000   0.000   0.073  -0.000   0.000   0.005  -0.000   0.000
 -0.224   0.136  -0.000   0.247   0.000  -0.000   0.030   0.000
  0.000  -0.000   0.000   0.000   0.073   0.000   0.000   0.005


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


    CHARGE:  cpu time      2.6081: real time      2.6286
    FORLOC:  cpu time      0.2599: real time      0.2612
    FORNL :  cpu time      8.2603: real time      8.3272
    STRESS:  cpu time     42.0043: real time     42.3562
    FORCOR:  cpu time      1.1268: real time      1.1327
    FORHAR:  cpu time      0.4982: real time      0.5005
    MIXING:  cpu time      0.1448: real time      0.1456
    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)   -2.93397

 E6    (eV) :    -2.1849
 E8    (eV) :    -0.7491
 % E8        : 25.53
    FORVDW:  cpu time      0.1351: real time      0.1359

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    50.07334    50.07334    50.07334
  Ewald  139970.55099************145095.13378  -151.17399    -0.00000     0.00000
  Hartree142689.25297************144313.28176  -112.12361     0.00000    -0.00000
  E(xc)    -626.71833  -626.71938  -602.96468    -0.18659     0.00000    -0.00000
  Local  ************285404.80401************   263.25103    -0.00000     0.00000
  n-local  -223.01069  -222.94253  -308.71732     0.04976     0.00188     0.00099
  augment     9.55349     9.55056     8.53732    -0.01869    -0.00002     0.00001
  Kinetic  2800.70455  2800.12539  2311.51435     0.11738     0.01151     0.00020
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.72105    -3.24243    -3.29111     0.00377     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.08297     0.18826     0.03491    -0.08094     0.00000     0.00000
  in kB       0.05840     0.13251     0.02458    -0.05697     0.00000     0.00000
  external pressure =        0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2276.19
      direct lattice vectors                 reciprocal lattice vectors
     9.339316727  0.000000000  0.000000000     0.107074214  0.063368571  0.000000000
   -33.968751710 57.397181539  0.000000000     0.000000000  0.017422458  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     9.339316727 66.695671084  4.246223031     0.124420510  0.017422458  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.238E+02 0.916E+03 -.136E+03   0.238E+02 -.916E+03 0.143E+03   0.234E-01 -.430E-01 -.672E+01   0.295E-04 0.123E-03 0.414E-03
   0.825E+01 -.583E+03 -.133E+03   -.825E+01 0.583E+03 0.140E+03   0.241E-03 0.298E-03 -.686E+01   -.328E-04 -.403E-03 0.317E-03
   0.238E+02 -.916E+03 -.136E+03   -.238E+02 0.916E+03 0.143E+03   -.234E-01 0.430E-01 -.672E+01   -.295E-04 -.123E-03 0.414E-03
   -.323E+01 -.454E+03 -.133E+03   0.323E+01 0.454E+03 0.140E+03   0.364E-04 0.351E-03 -.686E+01   0.247E-04 -.435E-03 0.102E-03
   -.865E-01 -.645E+02 -.133E+03   0.865E-01 0.645E+02 0.140E+03   0.114E-04 0.234E-05 -.686E+01   -.168E-05 -.122E-03 -.386E-03
   0.101E+01 -.196E+03 -.133E+03   -.101E+01 0.196E+03 0.140E+03   0.637E-05 -.449E-04 -.686E+01   -.172E-04 -.299E-03 -.318E-03
   -.101E+01 0.196E+03 -.133E+03   0.101E+01 -.196E+03 0.140E+03   -.637E-05 0.449E-04 -.686E+01   0.172E-04 0.299E-03 -.318E-03
   -.772E+00 -.328E+03 -.133E+03   0.772E+00 0.328E+03 0.140E+03   0.678E-04 0.492E-03 -.686E+01   0.554E-05 -.389E-03 -.406E-03
   0.865E-01 0.645E+02 -.133E+03   -.865E-01 -.645E+02 0.140E+03   -.114E-04 -.234E-05 -.686E+01   0.168E-05 0.122E-03 -.386E-03
   0.323E+01 0.454E+03 -.133E+03   -.323E+01 -.454E+03 0.140E+03   -.364E-04 -.351E-03 -.686E+01   -.247E-04 0.435E-03 0.102E-03
   -.257E+02 -.836E+03 -.135E+03   0.257E+02 0.836E+03 0.141E+03   0.708E-02 0.317E-01 -.680E+01   0.461E-04 -.218E-03 0.353E-03
   -.162E+01 -.736E+03 -.135E+03   0.162E+01 0.736E+03 0.142E+03   0.596E-02 0.311E-01 -.679E+01   -.114E-04 -.299E-03 0.263E-04
   -.825E+01 0.583E+03 -.133E+03   0.825E+01 -.583E+03 0.140E+03   -.241E-03 -.298E-03 -.686E+01   0.328E-04 0.403E-03 0.317E-03
   0.772E+00 0.328E+03 -.133E+03   -.772E+00 -.328E+03 0.140E+03   -.678E-04 -.492E-03 -.686E+01   -.554E-05 0.389E-03 -.406E-03
   0.162E+01 0.736E+03 -.135E+03   -.162E+01 -.736E+03 0.142E+03   -.596E-02 -.311E-01 -.679E+01   0.114E-04 0.299E-03 0.263E-04
   0.257E+02 0.836E+03 -.135E+03   -.257E+02 -.836E+03 0.141E+03   -.708E-02 -.317E-01 -.680E+01   -.461E-04 0.218E-03 0.353E-03
   0.192E+00 0.821E+02 -.325E+02   -.192E+00 -.821E+02 0.385E+02   0.102E-04 -.677E-04 -.603E+01   -.328E-05 0.959E-04 -.633E-04
   -.681E+01 0.230E+03 -.331E+02   0.680E+01 -.230E+03 0.391E+02   0.126E-01 -.161E-01 -.602E+01   0.781E-05 0.210E-04 0.104E-03
   -.808E+00 -.113E+03 -.325E+02   0.808E+00 0.113E+03 0.385E+02   0.258E-05 0.109E-03 -.603E+01   0.857E-05 -.107E-03 0.327E-04
   -.216E-01 -.161E+02 -.325E+02   0.216E-01 0.161E+02 0.385E+02   0.285E-05 0.499E-05 -.603E+01   -.893E-06 -.327E-04 -.527E-04
   -.203E+01 0.146E+03 -.325E+02   0.203E+01 -.146E+03 0.385E+02   -.372E-03 0.443E-03 -.603E+01   0.885E-05 0.975E-04 0.575E-04
   0.643E+01 0.210E+03 -.327E+02   -.644E+01 -.210E+03 0.388E+02   -.310E-03 -.113E-01 -.603E+01   -.124E-04 0.498E-04 0.727E-04
   0.203E+01 -.146E+03 -.325E+02   -.203E+01 0.146E+03 0.385E+02   0.372E-03 -.443E-03 -.603E+01   -.885E-05 -.975E-04 0.575E-04
   0.253E+00 -.489E+02 -.325E+02   -.253E+00 0.489E+02 0.385E+02   -.493E-05 0.903E-05 -.603E+01   -.534E-05 -.738E-04 -.403E-04
   -.253E+00 0.489E+02 -.325E+02   0.253E+00 -.489E+02 0.385E+02   0.493E-05 -.903E-05 -.603E+01   0.534E-05 0.738E-04 -.403E-04
   -.643E+01 -.210E+03 -.327E+02   0.644E+01 0.210E+03 0.388E+02   0.310E-03 0.113E-01 -.603E+01   0.124E-04 -.498E-04 0.727E-04
   -.594E+00 -.185E+03 -.328E+02   0.592E+00 0.185E+03 0.388E+02   0.271E-02 0.127E-01 -.603E+01   -.242E-05 -.737E-04 0.107E-04
   -.192E+00 -.821E+02 -.325E+02   0.192E+00 0.821E+02 0.385E+02   -.102E-04 0.677E-04 -.603E+01   0.328E-05 -.959E-04 -.633E-04
   0.808E+00 0.113E+03 -.325E+02   -.808E+00 -.113E+03 0.385E+02   -.258E-05 -.109E-03 -.603E+01   -.857E-05 0.107E-03 0.327E-04
   0.594E+00 0.185E+03 -.328E+02   -.592E+00 -.185E+03 0.388E+02   -.271E-02 -.127E-01 -.603E+01   0.242E-05 0.737E-04 0.107E-04
   0.681E+01 -.230E+03 -.331E+02   -.680E+01 0.230E+03 0.391E+02   -.126E-01 0.161E-01 -.602E+01   -.781E-05 -.210E-04 0.104E-03
   0.216E-01 0.161E+02 -.325E+02   -.216E-01 -.161E+02 0.385E+02   -.285E-05 -.499E-05 -.603E+01   0.893E-06 0.327E-04 -.527E-04
   0.103E+02 -.728E+03 0.141E+03   -.103E+02 0.728E+03 -.178E+03   -.176E-02 0.398E-02 0.372E+02   -.415E-04 -.524E-03 -.349E-03
   0.295E+02 -.114E+04 0.145E+03   -.296E+02 0.114E+04 -.182E+03   0.884E-01 -.743E-01 0.373E+02   -.348E-04 -.169E-03 -.654E-03
   -.198E+01 -.920E+03 0.143E+03   0.200E+01 0.920E+03 -.181E+03   -.146E-01 -.726E-01 0.373E+02   -.148E-04 -.386E-03 -.105E-03
   0.126E+01 -.244E+03 0.141E+03   -.126E+01 0.244E+03 -.179E+03   0.295E-04 -.948E-04 0.372E+02   -.203E-04 -.388E-03 0.270E-03
   -.404E+01 -.567E+03 0.141E+03   0.404E+01 0.567E+03 -.179E+03   -.157E-03 -.110E-04 0.372E+02   0.278E-04 -.563E-03 -.163E-03
   -.108E+00 -.806E+02 0.141E+03   0.108E+00 0.806E+02 -.179E+03   0.732E-04 0.341E-04 0.372E+02   -.299E-05 -.161E-03 0.344E-03
   -.321E+02 -.104E+04 0.143E+03   0.321E+02 0.104E+04 -.180E+03   0.167E-01 -.501E-01 0.373E+02   0.593E-04 -.288E-03 -.469E-03
   -.126E+01 0.244E+03 0.141E+03   0.126E+01 -.244E+03 -.179E+03   -.295E-04 0.948E-04 0.372E+02   0.203E-04 0.388E-03 0.270E-03
   0.108E+00 0.806E+02 0.141E+03   -.108E+00 -.806E+02 -.179E+03   -.732E-04 -.341E-04 0.372E+02   0.299E-05 0.161E-03 0.344E-03
   0.404E+01 0.567E+03 0.141E+03   -.404E+01 -.567E+03 -.179E+03   0.157E-03 0.110E-04 0.372E+02   -.278E-04 0.563E-03 -.163E-03
   0.965E+00 0.410E+03 0.141E+03   -.965E+00 -.410E+03 -.179E+03   0.150E-03 0.908E-04 0.372E+02   -.830E-05 0.499E-03 0.436E-03
   0.198E+01 0.920E+03 0.143E+03   -.200E+01 -.920E+03 -.181E+03   0.146E-01 0.726E-01 0.373E+02   0.148E-04 0.386E-03 -.105E-03
   -.103E+02 0.728E+03 0.141E+03   0.103E+02 -.728E+03 -.178E+03   0.176E-02 -.398E-02 0.372E+02   0.415E-04 0.524E-03 -.349E-03
   -.295E+02 0.114E+04 0.145E+03   0.296E+02 -.114E+04 -.182E+03   -.884E-01 0.743E-01 0.373E+02   0.348E-04 0.169E-03 -.654E-03
   -.965E+00 -.410E+03 0.141E+03   0.965E+00 0.410E+03 -.179E+03   -.150E-03 -.908E-04 0.372E+02   0.830E-05 -.499E-03 0.436E-03
   0.321E+02 0.104E+04 0.143E+03   -.321E+02 -.104E+04 -.180E+03   -.167E-01 0.501E-01 0.373E+02   -.593E-04 0.288E-03 -.469E-03
 -----------------------------------------------------------------------------------------------
   0.181E-05 0.397E-06 -.390E+03   0.000E+00 0.114E-11 0.136E-11   0.694E-17 -.139E-16 0.390E+03   0.974E-10 -.924E-08 -.932E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -11.83638     20.00000      0.06171         0.006356     -0.002595     -0.052641
    -19.10414     32.28036      0.06171         0.001147     -0.005832      0.001325
    -18.58625     35.35045      2.18482        -0.006356      0.002595     -0.052641
    -16.16366     31.25700      2.18482        -0.000346     -0.002756     -0.000540
    -16.68155     28.18691      0.06171        -0.000009     -0.000147     -0.000204
    -10.28271     29.21027      2.18482         0.000050     -0.000611     -0.000238
    -10.80060     26.14018      0.06171        -0.000050      0.000611     -0.000238
    -13.22319     30.23364      0.06171        -0.000095     -0.001815     -0.000099
    -13.74108     27.16355      2.18482         0.000009      0.000147     -0.000204
    -14.25897     24.09345      0.06171         0.000346      0.002756     -0.000540
    -15.64577     34.32709      0.06171         0.003321      0.001306     -0.020191
    -12.70530     33.30373      2.18482         0.003770      0.003323     -0.028753
    -11.31849     23.07009      2.18482        -0.001147      0.005832      0.001325
     -7.86013     25.11682      2.18482         0.000095      0.001815     -0.000099
     -8.37802     22.04673      0.06171        -0.003770     -0.003323     -0.028753
     -5.43754     21.02336      2.18482        -0.003321     -0.001306     -0.020191
     -7.86013     25.11682      3.27724         0.000003      0.000473      0.000640
    -11.83638     20.00000      1.15413         0.001360      0.001006      0.038844
    -16.16366     31.25700      3.27724        -0.000106     -0.000838      0.000558
    -16.68155     28.18691      1.15413        -0.000013     -0.000048      0.000453
    -11.31849     23.07009      3.27724        -0.000089      0.001466      0.000247
     -5.43754     21.02336      3.27724         0.000083      0.000956      0.018377
    -19.10414     32.28036      1.15413         0.000089     -0.001466      0.000247
    -10.28271     29.21027      3.27724         0.000010     -0.000185      0.000442
    -10.80060     26.14018      1.15413        -0.000010      0.000185      0.000442
    -15.64577     34.32709      1.15413        -0.000083     -0.000956      0.018377
    -12.70530     33.30373      3.27724         0.000454     -0.000375      0.020130
    -13.22319     30.23364      1.15413        -0.000003     -0.000473      0.000640
    -14.25897     24.09345      1.15413         0.000106      0.000838      0.000558
     -8.37802     22.04673      1.15413        -0.000454      0.000375      0.020130
    -18.58625     35.35045      3.27724        -0.001360     -0.001006      0.038844
    -13.74108     27.16355      3.27724         0.000013      0.000048      0.000453
    -19.10414     32.28036      3.14801         0.001437     -0.005473     -0.000843
    -18.58625     35.35045      1.02490        -0.011745      0.013487      0.013039
    -12.70530     33.30373      1.02490         0.004599      0.010350      0.007925
    -10.28271     29.21027      1.02490         0.000052     -0.000545     -0.000243
    -16.16366     31.25700      1.02490        -0.000342     -0.002383      0.000196
    -16.68155     28.18691      3.14801         0.000015     -0.000114     -0.000274
    -15.64577     34.32709      3.14801         0.004258      0.009123      0.002059
    -10.80060     26.14018      3.14801        -0.000052      0.000545     -0.000243
    -13.74108     27.16355      1.02490        -0.000015      0.000114     -0.000274
    -14.25897     24.09345      3.14801         0.000342      0.002383      0.000196
     -7.86013     25.11682      1.02490         0.000144      0.001666     -0.000208
     -8.37802     22.04673      3.14801        -0.004599     -0.010350      0.007925
    -11.31849     23.07009      1.02490        -0.001437      0.005473     -0.000843
    -11.83638     20.00000      3.14801         0.011745     -0.013487      0.013039
    -13.22319     30.23364      3.14801        -0.000144     -0.001666     -0.000208
     -5.43754     21.02336      1.02490        -0.004258     -0.009123      0.002059
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000000      0.003004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -322.84229384 eV

  energy  without entropy=     -322.84229384  energy(sigma->0) =     -322.84229384
 


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


    POTLOK:  cpu time      0.9935: real time      0.9989


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


 writing wavefunctions
     LOOP+:  cpu time   2696.7423: real time   2718.9349
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   435962. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      87320. kBytes
   fftplans  :      66657. kBytes
   grid      :     115605. kBytes
   one-center:         36. kBytes
   wavefun   :     136344. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2754.510
                            User time (sec):     2670.124
                          System time (sec):       84.385
                         Elapsed time (sec):     2777.815
  
                   Maximum memory used (kb):      928028.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       802817
                          Major page faults:          102
                 Voluntary context switches:         1301
