 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  18:38:47
 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  0.359  0.000  0.015-  18 1.09  46 1.16
   2  0.558  0.000  0.015-  23 1.09  33 1.16
   3  0.608  0.250  0.515-  31 1.09  34 1.16
   4  0.542  0.250  0.515-  19 1.09  37 1.16
   5  0.492  0.000  0.015-  20 1.09  38 1.16
   6  0.508  0.750  0.515-  24 1.09  36 1.16
   7  0.458  0.500  0.015-  25 1.09  40 1.16
   8  0.525  0.500  0.015-  28 1.09  47 1.16
   9  0.475  0.250  0.515-  32 1.09  41 1.16
  10  0.425  0.000  0.015-  29 1.09  42 1.16
  11  0.591  0.500  0.015-  26 1.09  39 1.16
  12  0.575  0.750  0.515-  27 1.09  35 1.16
  13  0.409  0.250  0.515-  21 1.09  45 1.16
  14  0.442  0.750  0.515-  17 1.09  43 1.16
  15  0.392  0.500  0.015-  30 1.09  44 1.16
  16  0.375  0.750  0.515-  22 1.09  48 1.16
  17  0.442  0.750  0.772-  14 1.09
  18  0.359  0.000  0.272-   1 1.09
  19  0.542  0.250  0.772-   4 1.09
  20  0.492  0.000  0.272-   5 1.09
  21  0.409  0.250  0.772-  13 1.09
  22  0.375  0.750  0.772-  16 1.09
  23  0.558  0.000  0.272-   2 1.09
  24  0.508  0.750  0.772-   6 1.09
  25  0.458  0.500  0.272-   7 1.09
  26  0.591  0.500  0.272-  11 1.09
  27  0.575  0.750  0.772-  12 1.09
  28  0.525  0.500  0.272-   8 1.09
  29  0.425  0.000  0.272-  10 1.09
  30  0.392  0.500  0.272-  15 1.09
  31  0.608  0.250  0.772-   3 1.09
  32  0.475  0.250  0.772-   9 1.09
  33  0.558  0.000  0.741-   2 1.16
  34  0.608  0.250  0.241-   3 1.16
  35  0.575  0.750  0.241-  12 1.16
  36  0.508  0.750  0.241-   6 1.16
  37  0.542  0.250  0.241-   4 1.16
  38  0.492  0.000  0.741-   5 1.16
  39  0.591  0.500  0.741-  11 1.16
  40  0.458  0.500  0.741-   7 1.16
  41  0.475  0.250  0.241-   9 1.16
  42  0.425  0.000  0.741-  10 1.16
  43  0.442  0.750  0.241-  14 1.16
  44  0.392  0.500  0.741-  15 1.16
  45  0.409  0.250  0.241-  13 1.16
  46  0.359  0.000  0.741-   1 1.16
  47  0.525  0.500  0.741-   8 1.16
  48  0.375  0.750  0.241-  16 1.16
 
  Warning from LATTYP: Monoclinic adjustment (A1->A3, A2->A1, A3->A2)!
  Warning from LATTYP: Got some problem with cell dimensions!
  Tried to take original basis but could not verify dimensions!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    10.3271745461
 B/A-ratio  =     0.4111698715
 C/A-ratio  =     5.4039803834
 COS(beta)  =    -0.0517624749
  
  Lattice vectors:
  
 A1 = (  -4.0186300621,   9.5132090553,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,   4.2462230307)
 A3 = (  52.4643820723,  19.0264181106,   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 :    2443.9764

  direct lattice vectors                    reciprocal lattice vectors
    60.501642196  0.000000000  0.000000000     0.016528477  0.006982064  0.000000000
    -4.018630062  9.513209055  0.000000000     0.000000000  0.105117000  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    60.501642196 10.327174546  4.246223031     0.017942680  0.105117000  0.235503409

  position of ions in fractional coordinates (direct lattice)
     0.358853602  0.000000000  0.014532289
     0.558119105  0.000000000  0.014532289
     0.607935481  0.250000000  0.514532289
     0.541513647  0.250000000  0.514532289
     0.491697271  0.000000000  0.014532289
     0.508302729  0.750000000  0.514532289
     0.458486353  0.500000000  0.014532289
     0.524908188  0.500000000  0.014532289
     0.475091812  0.250000000  0.514532289
     0.425275436  0.000000000  0.014532289
     0.591330022  0.500000000  0.014532289
     0.574724564  0.750000000  0.514532289
     0.408669978  0.250000000  0.514532289
     0.441880895  0.750000000  0.514532289
     0.392064519  0.500000000  0.014532289
     0.375459060  0.750000000  0.514532289
     0.441880895  0.750000000  0.771801134
     0.358853602  0.000000000  0.271801134
     0.541513647  0.250000000  0.771801134
     0.491697271  0.000000000  0.271801134
     0.408669978  0.250000000  0.771801134
     0.375459060  0.750000000  0.771801134
     0.558119105  0.000000000  0.271801134
     0.508302729  0.750000000  0.771801134
     0.458486353  0.500000000  0.271801134
     0.591330022  0.500000000  0.271801134
     0.574724564  0.750000000  0.771801134
     0.524908188  0.500000000  0.271801134
     0.425275436  0.000000000  0.271801134
     0.392064519  0.500000000  0.271801134
     0.607935481  0.250000000  0.771801134
     0.475091812  0.250000000  0.771801134
     0.558119105  0.000000000  0.741366530
     0.607935481  0.250000000  0.241366530
     0.574724564  0.750000000  0.241366530
     0.508302729  0.750000000  0.241366530
     0.541513647  0.250000000  0.241366530
     0.491697271  0.000000000  0.741366530
     0.591330022  0.500000000  0.741366530
     0.458486353  0.500000000  0.741366530
     0.475091812  0.250000000  0.241366530
     0.425275436  0.000000000  0.741366530
     0.441880895  0.750000000  0.241366530
     0.392064519  0.500000000  0.741366530
     0.408669978  0.250000000  0.241366530
     0.358853602  0.000000000  0.741366530
     0.524908188  0.500000000  0.741366530
     0.375459060  0.750000000  0.241366530

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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.016528477  0.006982064  0.000000000     1.000000000 -0.000000000  0.000000000
     0.000000000  0.021023400  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.047100682     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.017942680  0.021023400  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
  0.000000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.000000  0.200000  0.200000      4.000000
  0.000000  0.400000  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.000000  0.200000  0.400000      4.000000
  0.000000  0.400000  0.400000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.021023  0.000000      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.000000  0.000000  0.047101      2.000000
  0.000000  0.021023  0.047101      4.000000
  0.000000  0.042047  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.000000  0.021023  0.094201      4.000000
  0.000000  0.042047  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=  13901
   dimension x,y,z NGX =   600 NGY =  108 NGZ =   42
   dimension x,y,z NGXF=  1200 NGYF=  216 NGZF=   84
   support grid    NGXF=  1200 NGYF=  216 NGZF=   84
   ions per type =              16  16  16
   NGX,Y,Z   is equivalent  to a cutoff of  16.49, 17.39, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.97, 34.77, 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. 147.99 25.26 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=  -0.837E-25a.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.               =      50.92       343.60
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.659805  1.246851  5.923202  0.435343
  Thomas-Fermi vector in A             =   1.732056
 
 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 :     2443.98
      direct lattice vectors                 reciprocal lattice vectors
    60.501642196  0.000000000  0.000000000     0.016528477  0.006982064  0.000000000
    -4.018630062  9.513209055  0.000000000     0.000000000  0.105117000  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    60.501642196 10.327174546  4.246223031     0.017942680  0.105117000  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2443.98
      direct lattice vectors                 reciprocal lattice vectors
    60.501642196  0.000000000  0.000000000     0.016528477  0.006982064  0.000000000
    -4.018630062  9.513209055  0.000000000     0.000000000  0.105117000  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.00000000  0.02102340  0.00000000       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.00000000  0.00000000  0.04710068       0.080
   0.00000000  0.02102340  0.04710068       0.160
   0.00000000  0.04204680  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.00000000  0.02102340  0.09420136       0.160
   0.00000000  0.04204680  0.09420136       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.00000000  0.20000000  0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.00000000  0.00000000  0.20000000       0.080
   0.00000000  0.20000000  0.20000000       0.160
   0.00000000  0.40000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.00000000  0.20000000  0.40000000       0.160
   0.00000000  0.40000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.35885360  0.00000000  0.01453229
   0.55811911  0.00000000  0.01453229
   0.60793548  0.25000000  0.51453229
   0.54151365  0.25000000  0.51453229
   0.49169727  0.00000000  0.01453229
   0.50830273  0.75000000  0.51453229
   0.45848635  0.50000000  0.01453229
   0.52490819  0.50000000  0.01453229
   0.47509181  0.25000000  0.51453229
   0.42527544  0.00000000  0.01453229
   0.59133002  0.50000000  0.01453229
   0.57472456  0.75000000  0.51453229
   0.40866998  0.25000000  0.51453229
   0.44188089  0.75000000  0.51453229
   0.39206452  0.50000000  0.01453229
   0.37545906  0.75000000  0.51453229
   0.44188089  0.75000000  0.77180113
   0.35885360  0.00000000  0.27180113
   0.54151365  0.25000000  0.77180113
   0.49169727  0.00000000  0.27180113
   0.40866998  0.25000000  0.77180113
   0.37545906  0.75000000  0.77180113
   0.55811911  0.00000000  0.27180113
   0.50830273  0.75000000  0.77180113
   0.45848635  0.50000000  0.27180113
   0.59133002  0.50000000  0.27180113
   0.57472456  0.75000000  0.77180113
   0.52490819  0.50000000  0.27180113
   0.42527544  0.00000000  0.27180113
   0.39206452  0.50000000  0.27180113
   0.60793548  0.25000000  0.77180113
   0.47509181  0.25000000  0.77180113
   0.55811911  0.00000000  0.74136653
   0.60793548  0.25000000  0.24136653
   0.57472456  0.75000000  0.24136653
   0.50830273  0.75000000  0.24136653
   0.54151365  0.25000000  0.24136653
   0.49169727  0.00000000  0.74136653
   0.59133002  0.50000000  0.74136653
   0.45848635  0.50000000  0.74136653
   0.47509181  0.25000000  0.24136653
   0.42527544  0.00000000  0.74136653
   0.44188089  0.75000000  0.24136653
   0.39206452  0.50000000  0.74136653
   0.40866998  0.25000000  0.24136653
   0.35885360  0.00000000  0.74136653
   0.52490819  0.50000000  0.74136653
   0.37545906  0.75000000  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
  21.71123222  0.00000000  0.06170734
  33.76712240  0.00000000  0.06170734
  35.77643743  2.37830226  2.18481886
  31.75780737  2.37830226  2.18481886
  29.74849234  0.00000000  0.06170734
  27.73917731  7.13490679  2.18481886
  25.72986228  4.75660453  0.06170734
  29.74849234  4.75660453  0.06170734
  27.73917731  2.37830226  2.18481886
  25.72986228  0.00000000  0.06170734
  33.76712240  4.75660453  0.06170734
  31.75780737  7.13490679  2.18481886
  23.72054725  2.37830226  2.18481886
  23.72054725  7.13490679  2.18481886
  21.71123222  4.75660453  0.06170734
  19.70191719  7.13490679  2.18481886
  23.72054725  7.13490679  3.27723975
  21.71123222  0.00000000  1.15412824
  31.75780737  2.37830226  3.27723975
  29.74849234  0.00000000  1.15412824
  23.72054725  2.37830226  3.27723975
  19.70191719  7.13490679  3.27723975
  33.76712240  0.00000000  1.15412824
  27.73917731  7.13490679  3.27723975
  25.72986228  4.75660453  1.15412824
  33.76712240  4.75660453  1.15412824
  31.75780737  7.13490679  3.27723975
  29.74849234  4.75660453  1.15412824
  25.72986228  0.00000000  1.15412824
  21.71123222  4.75660453  1.15412824
  35.77643743  2.37830226  3.27723975
  27.73917731  2.37830226  3.27723975
  33.76712240  0.00000000  3.14800763
  35.77643743  2.37830226  1.02489612
  31.75780737  7.13490679  1.02489612
  27.73917731  7.13490679  1.02489612
  31.75780737  2.37830226  1.02489612
  29.74849234  0.00000000  3.14800763
  33.76712240  4.75660453  3.14800763
  25.72986228  4.75660453  3.14800763
  27.73917731  2.37830226  1.02489612
  25.72986228  0.00000000  3.14800763
  23.72054725  7.13490679  1.02489612
  21.71123222  4.75660453  3.14800763
  23.72054725  2.37830226  1.02489612
  21.71123222  0.00000000  3.14800763
  29.74849234  4.75660453  3.14800763
  19.70191719  7.13490679  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  150037
 k-point   2 :   0.0000 0.2000 0.0000  plane waves:  149926
 k-point   3 :   0.0000 0.4000 0.0000  plane waves:  149977
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:  149941
 k-point   5 :   0.0000 0.2000 0.2000  plane waves:  149896
 k-point   6 :   0.0000 0.4000 0.2000  plane waves:  149896
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:  149648
 k-point   8 :   0.0000 0.2000 0.4000  plane waves:  149657
 k-point   9 :   0.0000 0.4000 0.4000  plane waves:  149700

 maximum and minimum number of plane-waves per node :     37671    37161

 maximum number of plane-waves:    150037
 maximum index in each direction: 
   IXMAX=  147   IYMAX=   25   IZMAX=   10
   IXMIN= -147   IYMIN=  -25   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   453612. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      93889. kBytes
   fftplans  :      66931. kBytes
   grid      :     116179. kBytes
   one-center:         36. kBytes
   wavefun   :     146577. kBytes
 
     INWAV:  cpu time      6.9170: real time      6.9575
 Broyden mixing: mesh for mixing (old mesh)
   NGX =295   NGY = 51   NGZ = 21
  (NGX  =***   NGY  =216   NGZ  = 84)
  gives a total of 315945 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          934 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.132
 Maximum number of real-space cells 1x 4x 8
 Maximum number of reciprocal cells11x 2x 1

    FEWALD:  cpu time      0.0020: real time      0.0020


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




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


    POTLOK:  cpu time      1.0045: real time      1.0099
    SETDIJ:  cpu time      0.0050: real time      0.0053
     EDDAV:  cpu time     51.2248: real time     51.7117
       DOS:  cpu time      0.0017: real time      0.0019
    CHARGE:  cpu time      2.5734: real time      2.5903
    MIXING:  cpu time      0.0351: real time      0.0353
    --------------------------------------------
      LOOP:  cpu time     54.8444: real time     55.3544

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) :-0.3491721E+03  (-0.1119013E+02)
 number of electron     159.9999999 magnetization 
 augmentation part        5.4637152 magnetization 

 Broyden mixing:
  rms(total) = 0.33268E+01    rms(broyden)= 0.33268E+01
  rms(prec ) = 0.33568E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134245.86208183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       541.67080005
  PAW double counting   =      5049.42088685    -5077.72916980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2472.56424211
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -349.17211009 eV

  energy without entropy =     -349.17211009  energy(sigma->0) =     -349.17211009


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




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


    POTLOK:  cpu time      1.0067: real time      1.0203
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time     50.4029: real time     50.8573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5890: real time      2.6097
    MIXING:  cpu time      0.0328: real time      0.0330
    --------------------------------------------
      LOOP:  cpu time     54.0436: real time     54.5326

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) : 0.2426247E+02  (-0.4750791E+01)
 number of electron     159.9999998 magnetization 
 augmentation part        4.9546057 magnetization 

 Broyden mixing:
  rms(total) = 0.18169E+01    rms(broyden)= 0.18169E+01
  rms(prec ) = 0.18273E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4460
  1.4460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134502.85583559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       558.21636066
  PAW double counting   =      8007.26704817    -8038.68290948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2204.74599920
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -324.90963868 eV

  energy without entropy =     -324.90963868  energy(sigma->0) =     -324.90963868


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




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


    POTLOK:  cpu time      0.9990: real time      1.0057
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time     52.1055: real time     52.5222
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5516: real time      2.5840
    MIXING:  cpu time      0.0369: real time      0.0371
    --------------------------------------------
      LOOP:  cpu time     55.7023: real time     56.1583

 eigenvalue-minimisations  :  2248
 total energy-change (2. order) : 0.4753340E+01  (-0.1575658E+01)
 number of electron     159.9999998 magnetization 
 augmentation part        4.9159473 magnetization 

 Broyden mixing:
  rms(total) = 0.80716E+00    rms(broyden)= 0.80716E+00
  rms(prec ) = 0.80975E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5163
  0.9741  2.0584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134636.86421138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.13832194
  PAW double counting   =     11467.95747025   -11501.14858052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2073.13099556
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -320.15629851 eV

  energy without entropy =     -320.15629851  energy(sigma->0) =     -320.15629851


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




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


    POTLOK:  cpu time      0.9981: real time      1.0037
    SETDIJ:  cpu time      0.0076: real time      0.0076
     EDDAV:  cpu time     55.6089: real time     56.3764
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.5630: real time      2.5930
    MIXING:  cpu time      0.0331: real time      0.0334
    --------------------------------------------
      LOOP:  cpu time     59.2110: real time     60.0145

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) : 0.1725465E+00  (-0.2406298E+00)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7357710 magnetization 

 Broyden mixing:
  rms(total) = 0.25529E+00    rms(broyden)= 0.25529E+00
  rms(prec ) = 0.25677E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4717
  2.1110  0.8801  1.4240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134685.77188704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.56032042
  PAW double counting   =     13831.69870717   -13865.53382546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2026.82876387
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.98375202 eV

  energy without entropy =     -319.98375202  energy(sigma->0) =     -319.98375202


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




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


    POTLOK:  cpu time      0.9985: real time      1.0061
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     54.6629: real time     55.1259
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5665: real time      2.5939
    MIXING:  cpu time      0.0338: real time      0.0341
    --------------------------------------------
      LOOP:  cpu time     58.2691: real time     58.7673

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) : 0.4769224E-01  (-0.2531057E-01)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7274142 magnetization 

 Broyden mixing:
  rms(total) = 0.77161E-01    rms(broyden)= 0.77161E-01
  rms(prec ) = 0.78534E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4792
  2.2831  1.0148  1.0320  1.5870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134679.73431889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.16987857
  PAW double counting   =     14329.30890181   -14362.84250575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2032.72971228
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.93605978 eV

  energy without entropy =     -319.93605978  energy(sigma->0) =     -319.93605978


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




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


    POTLOK:  cpu time      1.0017: real time      1.0088
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     58.8107: real time     59.3168
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5639: real time      2.5835
    MIXING:  cpu time      0.0350: real time      0.0355
    --------------------------------------------
      LOOP:  cpu time     62.4160: real time     62.9494

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) : 0.1456686E-02  (-0.2810061E-02)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7433336 magnetization 

 Broyden mixing:
  rms(total) = 0.31130E-01    rms(broyden)= 0.31130E-01
  rms(prec ) = 0.33408E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4253
  2.2373  1.5724  1.5724  0.8723  0.8723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134682.92789964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.26376446
  PAW double counting   =     14493.44067222   -14526.85836418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2029.74447272
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.93460309 eV

  energy without entropy =     -319.93460309  energy(sigma->0) =     -319.93460309


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




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


    POTLOK:  cpu time      1.0038: real time      1.0092
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     55.2058: real time     55.6677
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5631: real time      2.5803
    MIXING:  cpu time      0.0352: real time      0.0354
    --------------------------------------------
      LOOP:  cpu time     58.8153: real time     59.2997

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) : 0.1421410E-02  (-0.2304663E-03)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7398385 magnetization 

 Broyden mixing:
  rms(total) = 0.17221E-01    rms(broyden)= 0.17221E-01
  rms(prec ) = 0.20599E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5716
  2.6838  2.3042  1.4701  0.9295  0.9295  1.1124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134686.97164170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.37974248
  PAW double counting   =     14467.37753343   -14500.77586861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2025.83464403
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.93318168 eV

  energy without entropy =     -319.93318168  energy(sigma->0) =     -319.93318168


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




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


    POTLOK:  cpu time      1.0068: real time      1.0125
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     55.9820: real time     56.4424
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.5766: real time      2.5935
    MIXING:  cpu time      0.0368: real time      0.0371
    --------------------------------------------
      LOOP:  cpu time     59.6083: real time     60.0916

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.2449473E-02  (-0.1382079E-03)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7386301 magnetization 

 Broyden mixing:
  rms(total) = 0.59199E-02    rms(broyden)= 0.59199E-02
  rms(prec ) = 0.11836E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5253
  2.6752  2.3415  1.4525  1.4525  0.8980  0.9286  0.9286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134692.49304640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.46619170
  PAW double counting   =     14458.60137143   -14491.95682168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2020.44012401
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.93073221 eV

  energy without entropy =     -319.93073221  energy(sigma->0) =     -319.93073221


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




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


    POTLOK:  cpu time      1.0070: real time      1.0129
    SETDIJ:  cpu time      0.0075: real time      0.0076
     EDDAV:  cpu time     57.9138: real time     58.3952
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5549: real time      2.5789
    MIXING:  cpu time      0.0373: real time      0.0374
    --------------------------------------------
      LOOP:  cpu time     61.5209: real time     62.0324

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.1095986E-02  (-0.2581557E-04)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7393083 magnetization 

 Broyden mixing:
  rms(total) = 0.50485E-02    rms(broyden)= 0.50485E-02
  rms(prec ) = 0.10961E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6053
  2.9721  2.4906  2.0256  1.5507  0.9520  0.9520  0.9496  0.9496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134695.24874591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.46987076
  PAW double counting   =     14455.86995463   -14489.22661128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2017.68580118
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.92963622 eV

  energy without entropy =     -319.92963622  energy(sigma->0) =     -319.92963622


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




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


    POTLOK:  cpu time      1.0089: real time      1.0199
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time     55.7638: real time     56.2029
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5763: real time      2.5928
    MIXING:  cpu time      0.0417: real time      0.0419
    --------------------------------------------
      LOOP:  cpu time     59.3953: real time     59.8624

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) : 0.3859974E-02  (-0.1206727E-03)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7389170 magnetization 

 Broyden mixing:
  rms(total) = 0.45049E-02    rms(broyden)= 0.45049E-02
  rms(prec ) = 0.93372E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6947
  3.9788  2.5728  2.2847  1.3783  1.3783  0.9150  0.9150  0.9146  0.9146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134705.71247319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.51893496
  PAW double counting   =     14445.18323111   -14478.54814643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2007.25901946
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.92577625 eV

  energy without entropy =     -319.92577625  energy(sigma->0) =     -319.92577625


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




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


    POTLOK:  cpu time      1.0120: real time      1.0195
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     56.0010: real time     56.4445
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5648: real time      2.5816
    MIXING:  cpu time      0.0431: real time      0.0433
    --------------------------------------------
      LOOP:  cpu time     59.6278: real time     60.0959

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.3462313E-02  (-0.1733066E-03)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7382307 magnetization 

 Broyden mixing:
  rms(total) = 0.43964E-02    rms(broyden)= 0.43964E-02
  rms(prec ) = 0.82546E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8795
  5.8473  2.6459  2.3244  1.7807  1.5617  0.9504  0.9504  0.9635  0.9635  0.8076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134714.06861005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.55049611
  PAW double counting   =     14445.32315805   -14478.69232577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1998.92672902
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.92231394 eV

  energy without entropy =     -319.92231394  energy(sigma->0) =     -319.92231394


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




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


    POTLOK:  cpu time      1.0076: real time      1.0148
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     58.8498: real time     59.3226
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5712: real time      2.5910
    MIXING:  cpu time      0.0398: real time      0.0400
    --------------------------------------------
      LOOP:  cpu time     62.4744: real time     62.9743

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) : 0.4522212E-02  (-0.1316108E-03)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7381447 magnetization 

 Broyden mixing:
  rms(total) = 0.31000E-02    rms(broyden)= 0.31000E-02
  rms(prec ) = 0.63831E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1358
  8.2133  3.1272  2.5640  2.2546  1.4165  1.2543  0.9280  0.9280  0.9674  0.9674
  0.8727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134725.84520184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.55941694
  PAW double counting   =     14449.90960859   -14483.27284147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1987.16047070
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91779172 eV

  energy without entropy =     -319.91779172  energy(sigma->0) =     -319.91779172


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




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


    POTLOK:  cpu time      1.0078: real time      1.0148
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     57.2817: real time     57.7584
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5765: real time      2.5931
    MIXING:  cpu time      0.0410: real time      0.0413
    --------------------------------------------
      LOOP:  cpu time     60.9123: real time     61.4128

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) : 0.1073834E-02  (-0.2245733E-03)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7385188 magnetization 

 Broyden mixing:
  rms(total) = 0.36480E-02    rms(broyden)= 0.36479E-02
  rms(prec ) = 0.58306E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0399
  8.5750  3.1888  2.5585  2.2460  1.3949  1.3949  0.9367  0.9367  0.9701  0.9701
  0.9078  0.3997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134734.21710561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.55436796
  PAW double counting   =     14455.27916411   -14488.63500223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1978.78983887
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91671789 eV

  energy without entropy =     -319.91671789  energy(sigma->0) =     -319.91671789


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




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


    POTLOK:  cpu time      1.2830: real time      1.2907
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     57.1435: real time     57.6175
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5723: real time      2.5893
    MIXING:  cpu time      0.0426: real time      0.0428
    --------------------------------------------
      LOOP:  cpu time     61.0455: real time     61.5445

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) :-0.6485724E-03  (-0.1556352E-03)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7381775 magnetization 

 Broyden mixing:
  rms(total) = 0.30716E-02    rms(broyden)= 0.30715E-02
  rms(prec ) = 0.50201E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9947
  8.1527  3.0197  2.4651  2.3133  1.4526  1.4526  1.1625  1.1625  0.9534  0.9534
  0.8421  1.0005  1.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134739.08942231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.56204907
  PAW double counting   =     14453.06253485   -14486.41984050
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1973.92438432
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91736646 eV

  energy without entropy =     -319.91736646  energy(sigma->0) =     -319.91736646


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




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


    POTLOK:  cpu time      1.0130: real time      1.0189
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time     56.4563: real time     56.9638
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5592: real time      2.5755
    MIXING:  cpu time      0.0443: real time      0.0446
    --------------------------------------------
      LOOP:  cpu time     60.0771: real time     60.6071

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) :-0.3182120E-03  (-0.3427122E-04)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7379785 magnetization 

 Broyden mixing:
  rms(total) = 0.24603E-02    rms(broyden)= 0.24602E-02
  rms(prec ) = 0.44575E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1646
 10.5611  3.5891  2.5936  2.3270  1.5633  1.5633  1.3586  1.3586  0.9550  0.9550
  1.0172  1.0172  0.7929  0.6522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134741.50737940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.56385042
  PAW double counting   =     14450.01688198   -14483.37504378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1971.50769066
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91768468 eV

  energy without entropy =     -319.91768468  energy(sigma->0) =     -319.91768468


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




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


    POTLOK:  cpu time      1.0093: real time      1.0151
    SETDIJ:  cpu time      0.0084: real time      0.0084
     EDDAV:  cpu time     69.6962: real time     70.2463
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.5777: real time      2.5936
    MIXING:  cpu time      0.0464: real time      0.0467
    --------------------------------------------
      LOOP:  cpu time     73.3384: real time     73.9105

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) :-0.1214403E-04  (-0.7670999E-05)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7379416 magnetization 

 Broyden mixing:
  rms(total) = 0.19000E-02    rms(broyden)= 0.19000E-02
  rms(prec ) = 0.38804E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5534
 15.5557  4.8367  2.8053  2.4920  2.0886  1.5255  1.3072  1.3072  1.0107  1.0107
  0.9434  0.9434  0.8367  0.8190  0.8190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134745.84286508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.56527776
  PAW double counting   =     14450.13594574   -14483.49284262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1967.17490938
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91769682 eV

  energy without entropy =     -319.91769682  energy(sigma->0) =     -319.91769682


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




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


    POTLOK:  cpu time      1.0082: real time      1.0138
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     56.4981: real time     56.9688
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5599: real time      2.5764
    MIXING:  cpu time      0.0488: real time      0.0491
    --------------------------------------------
      LOOP:  cpu time     60.1192: real time     60.6124

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) :-0.2034376E-03  (-0.2171689E-04)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7378788 magnetization 

 Broyden mixing:
  rms(total) = 0.19432E-02    rms(broyden)= 0.19432E-02
  rms(prec ) = 0.36202E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5708
 17.0727  5.2044  2.7125  2.4760  1.9751  1.9751  1.2994  1.2994  1.0259  1.0259
  0.9382  0.9382  0.8660  0.8660  0.8637  0.5953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134750.03371929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.56754291
  PAW double counting   =     14448.54798908   -14481.90536153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1962.98604820
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91790026 eV

  energy without entropy =     -319.91790026  energy(sigma->0) =     -319.91790026


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




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


    POTLOK:  cpu time      1.0092: real time      1.0156
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     56.2901: real time     56.7506
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5777: real time      2.5942
    MIXING:  cpu time      0.0494: real time      0.0496
    --------------------------------------------
      LOOP:  cpu time     59.9316: real time     60.4154

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) :-0.1802349E-03  (-0.2435117E-04)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7378812 magnetization 

 Broyden mixing:
  rms(total) = 0.14701E-02    rms(broyden)= 0.14700E-02
  rms(prec ) = 0.32229E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6895
 19.3132  6.1507  2.9540  2.5346  2.1797  1.8603  1.4674  1.0094  1.0094  1.1053
  0.9884  0.9884  0.9268  0.9268  0.8325  0.7371  0.7371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134751.89852560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.56604722
  PAW double counting   =     14449.51909339   -14482.87669881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1961.11969345
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91808049 eV

  energy without entropy =     -319.91808049  energy(sigma->0) =     -319.91808049


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




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


    POTLOK:  cpu time      1.0080: real time      1.0136
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     55.9717: real time     56.4486
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5755: real time      2.5924
    MIXING:  cpu time      0.0519: real time      0.0522
    --------------------------------------------
      LOOP:  cpu time     59.6116: real time     60.1113

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) :-0.3397520E-03  (-0.4625570E-05)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7378950 magnetization 

 Broyden mixing:
  rms(total) = 0.15216E-02    rms(broyden)= 0.15216E-02
  rms(prec ) = 0.29747E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7863
 21.3986  6.5201  3.0122  2.5327  2.2303  2.2303  1.4393  1.1760  1.1760  1.1149
  1.1149  1.0998  0.9374  0.9374  0.9373  0.8061  0.8061  0.6847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134755.16750064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57050945
  PAW double counting   =     14448.44142787   -14481.80126213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1957.85329155
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91842024 eV

  energy without entropy =     -319.91842024  energy(sigma->0) =     -319.91842024


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




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


    POTLOK:  cpu time      1.0090: real time      1.0147
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     55.4733: real time     55.9397
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5608: real time      2.5777
    MIXING:  cpu time      0.0550: real time      0.0553
    --------------------------------------------
      LOOP:  cpu time     59.1037: real time     59.5932

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) :-0.1404439E-03  (-0.5517966E-05)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7379188 magnetization 

 Broyden mixing:
  rms(total) = 0.13254E-02    rms(broyden)= 0.13254E-02
  rms(prec ) = 0.24865E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9157
 23.1750  7.4559  3.6826  2.6263  2.6263  2.2549  1.5691  1.5691  1.0618  1.0618
  1.0674  1.0674  1.0371  1.0371  0.9488  0.9488  0.7368  0.7368  0.7354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134759.84969714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57173252
  PAW double counting   =     14449.97419178   -14483.33356073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1953.17292388
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91856069 eV

  energy without entropy =     -319.91856069  energy(sigma->0) =     -319.91856069


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




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


    POTLOK:  cpu time      1.0110: real time      1.0168
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     56.0160: real time     56.4765
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5581: real time      2.5740
    MIXING:  cpu time      0.0565: real time      0.0568
    --------------------------------------------
      LOOP:  cpu time     59.6471: real time     60.1297

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.1072397E-03  (-0.3324207E-05)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7379189 magnetization 

 Broyden mixing:
  rms(total) = 0.15074E-02    rms(broyden)= 0.15074E-02
  rms(prec ) = 0.23094E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2547
 26.1948 10.3900  5.3083  2.8445  2.4625  2.4625  1.9915  1.5386  1.1314  1.1314
  1.2901  1.2901  0.9597  0.9597  0.9892  0.9892  0.9041  0.7644  0.7644  0.7286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134764.24456486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57334656
  PAW double counting   =     14450.52201704   -14483.88018227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1948.78076667
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91845345 eV

  energy without entropy =     -319.91845345  energy(sigma->0) =     -319.91845345


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




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


    POTLOK:  cpu time      1.0169: real time      1.0225
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     57.3137: real time     57.7732
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5764: real time      2.5930
    MIXING:  cpu time      0.0587: real time      0.0590
    --------------------------------------------
      LOOP:  cpu time     60.9724: real time     61.4544

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) :-0.1174565E-03  (-0.4660095E-05)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7378224 magnetization 

 Broyden mixing:
  rms(total) = 0.13004E-02    rms(broyden)= 0.13004E-02
  rms(prec ) = 0.19717E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3952
 28.8822 12.2691  5.6175  2.9562  2.4605  2.4605  1.9505  1.6632  1.3820  1.3820
  1.0841  1.0841  1.0482  1.0482  0.9442  0.9442  0.9345  0.9345  0.7627  0.7627
  0.7275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134768.67229961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57648569
  PAW double counting   =     14449.69492572   -14483.05208964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1944.35728982
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91857090 eV

  energy without entropy =     -319.91857090  energy(sigma->0) =     -319.91857090


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




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


    POTLOK:  cpu time      1.0200: real time      1.0258
    SETDIJ:  cpu time      0.0036: real time      0.0037
     EDDAV:  cpu time     58.0600: real time     58.5811
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.5700: real time      2.5867
    MIXING:  cpu time      0.0619: real time      0.0622
    --------------------------------------------
      LOOP:  cpu time     61.7159: real time     62.2598

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.2119492E-03  (-0.3712398E-05)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7378106 magnetization 

 Broyden mixing:
  rms(total) = 0.10685E-02    rms(broyden)= 0.10685E-02
  rms(prec ) = 0.17455E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3445
 29.4036 12.8831  5.7522  3.0285  2.5491  2.2639  1.9190  1.9190  1.4350  1.1121
  1.1121  1.1530  1.1530  1.1568  0.9378  0.9378  0.9188  0.9188  0.8470  0.7293
  0.7293  0.7200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134770.00617370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57621983
  PAW double counting   =     14449.43995118   -14482.79720845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1943.02326848
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91878285 eV

  energy without entropy =     -319.91878285  energy(sigma->0) =     -319.91878285


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




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


    POTLOK:  cpu time      1.0189: real time      1.0246
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     62.9689: real time     63.4869
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5775: real time      2.5955
    MIXING:  cpu time      0.0630: real time      0.0634
    --------------------------------------------
      LOOP:  cpu time     66.6354: real time     67.1776

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) :-0.1694885E-03  (-0.2240654E-05)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7377565 magnetization 

 Broyden mixing:
  rms(total) = 0.90214E-03    rms(broyden)= 0.90213E-03
  rms(prec ) = 0.15790E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5254
 32.2495 14.8006  6.0481  3.0340  2.4707  2.4707  2.5228  2.3014  1.4326  1.2517
  1.2517  1.0706  1.0706  1.1918  0.9839  0.9839  0.9456  0.9456  0.9325  0.8611
  0.7555  0.7555  0.7546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134770.86801873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57695251
  PAW double counting   =     14449.69496683   -14483.05271011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1942.16183959
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91895234 eV

  energy without entropy =     -319.91895234  energy(sigma->0) =     -319.91895234


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




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


    POTLOK:  cpu time      1.0054: real time      1.0113
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     61.4201: real time     61.9201
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5632: real time      2.5807
    MIXING:  cpu time      0.0681: real time      0.0685
    --------------------------------------------
      LOOP:  cpu time     65.0613: real time     65.5851

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1362588E-03  (-0.1660615E-05)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7378261 magnetization 

 Broyden mixing:
  rms(total) = 0.13007E-02    rms(broyden)= 0.13007E-02
  rms(prec ) = 0.17559E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6126
 34.5060 16.0342  6.4236  3.3985  2.7175  2.7175  2.5068  2.2137  1.4800  1.3186
  1.3186  1.0627  1.0627  1.0762  1.0762  0.9411  0.9411  0.9310  0.9310  0.9026
  0.9026  0.7610  0.7610  0.7193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134772.15323639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57547253
  PAW double counting   =     14448.94953706   -14482.30737816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1940.87518040
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91908860 eV

  energy without entropy =     -319.91908860  energy(sigma->0) =     -319.91908860


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




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


    POTLOK:  cpu time      0.9979: real time      1.0079
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     55.7471: real time     56.1988
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5797: real time      2.5966
    MIXING:  cpu time      0.0708: real time      0.0717
    --------------------------------------------
      LOOP:  cpu time     59.3996: real time     59.8791

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) :-0.3699663E-04  (-0.1010471E-05)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7377757 magnetization 

 Broyden mixing:
  rms(total) = 0.15403E-02    rms(broyden)= 0.15403E-02
  rms(prec ) = 0.18923E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6273
 35.8078 16.7208  6.6820  3.6455  2.7404  2.7404  2.5345  2.2001  1.2176  1.2176
  1.5446  1.4194  1.1516  1.1516  1.2200  0.9810  0.9810  0.9355  0.9355  0.9110
  0.9110  0.7917  0.7917  0.7251  0.7251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134773.18717677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57640905
  PAW double counting   =     14448.91917000   -14482.27738665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1939.84183798
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91912560 eV

  energy without entropy =     -319.91912560  energy(sigma->0) =     -319.91912560


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




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


    POTLOK:  cpu time      0.9975: real time      1.0029
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     51.3804: real time     51.7910
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.5739: real time      2.5907
    MIXING:  cpu time      0.0731: real time      0.0735
    --------------------------------------------
      LOOP:  cpu time     55.0310: real time     55.4644

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) :-0.3197303E-04  (-0.4091796E-06)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7377665 magnetization 

 Broyden mixing:
  rms(total) = 0.12353E-02    rms(broyden)= 0.12353E-02
  rms(prec ) = 0.15952E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8849
 40.0553 18.4599  7.5777  5.2768  2.9740  2.5166  2.2911  2.2911  2.1613  1.4990
  1.3697  1.3697  1.1037  1.1037  1.1489  1.1489  0.9678  0.9678  0.8673  0.8673
  0.9437  0.9437  0.8536  0.7550  0.7550  0.7375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134774.07341450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57651795
  PAW double counting   =     14448.99735742   -14482.35542239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1938.95589280
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91915757 eV

  energy without entropy =     -319.91915757  energy(sigma->0) =     -319.91915757


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




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


    POTLOK:  cpu time      0.9939: real time      0.9994
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     70.4127: real time     70.9913
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5692: real time      2.5865
    MIXING:  cpu time      0.0753: real time      0.0758
    --------------------------------------------
      LOOP:  cpu time     74.0563: real time     74.6583

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) : 0.7780192E-05  (-0.1527733E-05)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7377631 magnetization 

 Broyden mixing:
  rms(total) = 0.76776E-03    rms(broyden)= 0.76776E-03
  rms(prec ) = 0.11717E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8155
 40.9972 18.4782  7.7012  5.4006  2.9393  2.4867  2.3331  2.3331  2.1836  1.4896
  1.3027  1.3027  1.0879  1.0879  1.1867  1.1867  0.8807  0.8807  1.0037  1.0037
  0.9491  0.9491  0.8273  0.7824  0.7824  0.7305  0.7305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134775.44318432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57616231
  PAW double counting   =     14448.97699091   -14482.33461525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1937.58620019
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91914979 eV

  energy without entropy =     -319.91914979  energy(sigma->0) =     -319.91914979


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




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


    POTLOK:  cpu time      0.9939: real time      0.9996
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     62.1577: real time     62.6608
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5727: real time      2.5895
    MIXING:  cpu time      0.0788: real time      0.0792
    --------------------------------------------
      LOOP:  cpu time     65.8071: real time     66.3331

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) :-0.1851113E-04  (-0.4033324E-05)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7377557 magnetization 

 Broyden mixing:
  rms(total) = 0.12742E-02    rms(broyden)= 0.12742E-02
  rms(prec ) = 0.15282E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7411
 41.3369 18.5412  7.8113  5.3886  2.9022  2.4847  2.2060  2.2060  2.2169  1.4863
  1.4863  1.4752  1.4752  1.1137  1.1137  1.0897  1.0382  1.0382  0.9836  0.9836
  0.9423  0.9423  0.8497  0.7799  0.7799  0.6976  0.6976  0.6849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134776.06293426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57628171
  PAW double counting   =     14449.33728499   -14482.69480186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1936.96669564
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91916830 eV

  energy without entropy =     -319.91916830  energy(sigma->0) =     -319.91916830


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




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


    POTLOK:  cpu time      0.9878: real time      0.9937
    SETDIJ:  cpu time      0.0104: real time      0.0105
     EDDAV:  cpu time     55.4920: real time     55.9453
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5602: real time      2.5808
    MIXING:  cpu time      0.0812: real time      0.0821
    --------------------------------------------
      LOOP:  cpu time     59.1320: real time     59.6128

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) :-0.1988627E-04  (-0.6062205E-06)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7377630 magnetization 

 Broyden mixing:
  rms(total) = 0.10404E-02    rms(broyden)= 0.10404E-02
  rms(prec ) = 0.12919E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9685
 44.5472 19.7156  9.5756  6.1098  3.7308  2.8280  2.6050  2.2853  2.2853  2.2582
  1.4412  1.3770  1.3770  1.1062  1.1062  1.1197  1.1197  1.1577  0.9432  0.9432
  0.9546  0.9546  0.9033  0.8533  0.8533  0.7544  0.7544  0.7131  0.7131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134776.93379045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57667813
  PAW double counting   =     14449.42234306   -14482.77995955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1936.09615614
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91918819 eV

  energy without entropy =     -319.91918819  energy(sigma->0) =     -319.91918819


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




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


    POTLOK:  cpu time      0.9996: real time      1.0074
    SETDIJ:  cpu time      0.0041: real time      0.0042
     EDDAV:  cpu time     51.0565: real time     51.5136
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5664: real time      2.5834
    MIXING:  cpu time      0.0867: real time      0.0872
    --------------------------------------------
      LOOP:  cpu time     54.7136: real time     55.1961

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) : 0.2625228E-04  (-0.8725445E-06)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7378088 magnetization 

 Broyden mixing:
  rms(total) = 0.14254E-02    rms(broyden)= 0.14254E-02
  rms(prec ) = 0.15539E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9385
 45.5820 20.2108 10.3737  6.0998  3.7322  2.6293  2.5975  2.2503  2.2503  2.2984
  1.3021  1.3021  1.1096  1.1096  1.3400  1.3400  1.2549  1.2549  0.9232  0.9232
  0.9411  0.9411  0.8941  0.8941  0.8556  0.7906  0.7906  0.7376  0.7135  0.7135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134778.89336513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57697837
  PAW double counting   =     14449.94284714   -14483.30051711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1934.13680197
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91916194 eV

  energy without entropy =     -319.91916194  energy(sigma->0) =     -319.91916194


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




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


    POTLOK:  cpu time      1.0012: real time      1.0069
    SETDIJ:  cpu time      0.0051: real time      0.0052
     EDDAV:  cpu time     53.9350: real time     54.3657
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5603: real time      2.5778
    MIXING:  cpu time      0.0886: real time      0.0892
    --------------------------------------------
      LOOP:  cpu time     57.5906: real time     58.0452

 eigenvalue-minimisations  :  2336
 total energy-change (2. order) :-0.4020307E-05  (-0.1044358E-05)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7378356 magnetization 

 Broyden mixing:
  rms(total) = 0.12027E-02    rms(broyden)= 0.12027E-02
  rms(prec ) = 0.13451E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8580
 45.8754 20.2085 10.4093  6.1374  3.6753  2.3641  2.3641  2.7249  2.5244  2.3242
  1.4772  1.4772  1.3495  1.3495  1.1145  1.1145  1.1822  1.1822  0.9362  0.9362
  0.9575  0.9575  0.9070  0.9070  0.7781  0.7781  0.7796  0.7509  0.7362  0.6593
  0.6593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134778.92523777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57664644
  PAW double counting   =     14449.64382563   -14483.00151405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1934.10458297
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91916596 eV

  energy without entropy =     -319.91916596  energy(sigma->0) =     -319.91916596


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




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


    POTLOK:  cpu time      1.0002: real time      1.0064
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     65.1375: real time     65.7205
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5593: real time      2.5757
    MIXING:  cpu time      0.0944: real time      0.0949
    --------------------------------------------
      LOOP:  cpu time     68.7961: real time     69.4022

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.6909065E-04  (-0.3690133E-05)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7377851 magnetization 

 Broyden mixing:
  rms(total) = 0.94375E-03    rms(broyden)= 0.94374E-03
  rms(prec ) = 0.10623E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9416
 46.7630 21.2623 11.3810  6.3494  4.1566  2.9130  2.7579  2.7579  2.4268  2.4268
  1.9907  1.6006  1.2688  1.2688  1.1139  1.1139  1.3048  1.3048  0.9098  0.9098
  0.9797  0.9797  0.9296  0.9296  0.9153  0.8739  0.8739  0.7612  0.7612  0.7253
  0.7110  0.7110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134779.60644240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57611903
  PAW double counting   =     14449.23736447   -14482.59479680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1933.42317610
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91923505 eV

  energy without entropy =     -319.91923505  energy(sigma->0) =     -319.91923505


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




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


    POTLOK:  cpu time      1.0024: real time      1.0083
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     55.4727: real time     55.9364
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5628: real time      2.5831
    MIXING:  cpu time      0.0973: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time     59.1393: real time     59.6298

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) :-0.4921969E-05  (-0.2117785E-05)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7377525 magnetization 

 Broyden mixing:
  rms(total) = 0.15503E-02    rms(broyden)= 0.15503E-02
  rms(prec ) = 0.16049E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9633
 47.7283 22.2534 12.4817  6.6480  4.9956  3.0475  2.4639  2.4639  2.4059  2.4059
  2.1410  1.3624  1.3624  1.5150  1.1116  1.1116  1.3277  1.3277  1.0615  1.0615
  0.9385  0.9385  0.9304  0.9304  0.8974  0.8579  0.8579  0.7509  0.7509  0.7331
  0.6350  0.6463  0.6463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134780.28200386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57642153
  PAW double counting   =     14449.00253194   -14482.35991392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1932.74797242
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91923997 eV

  energy without entropy =     -319.91923997  energy(sigma->0) =     -319.91923997


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




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


    POTLOK:  cpu time      1.0013: real time      1.0092
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     47.4883: real time     47.8924
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5671: real time      2.5866
    MIXING:  cpu time      0.1028: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time     51.1636: real time     51.5955

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) : 0.1048427E-05  (-0.2642861E-06)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7377440 magnetization 

 Broyden mixing:
  rms(total) = 0.16817E-02    rms(broyden)= 0.16817E-02
  rms(prec ) = 0.17275E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8705
 47.8413 22.2865 12.6076  6.6807  4.9529  3.0377  2.4330  2.4330  2.4527  2.2303
  1.9262  1.9262  1.3856  1.3856  1.4625  1.1099  1.1099  1.1923  1.0524  1.0524
  0.9273  0.9273  0.9329  0.9329  0.9126  0.8654  0.8654  0.7524  0.7524  0.7252
  0.6302  0.6302  0.5919  0.5919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134780.65165561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57677923
  PAW double counting   =     14449.06937911   -14482.42679864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1932.37863977
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91923892 eV

  energy without entropy =     -319.91923892  energy(sigma->0) =     -319.91923892


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




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


    POTLOK:  cpu time      1.0000: real time      1.0055
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time     44.1878: real time     44.5412
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5874: real time      2.6042
    MIXING:  cpu time      0.1057: real time      0.1063
    --------------------------------------------
      LOOP:  cpu time     47.8858: real time     48.2621

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.6700202E-04  (-0.2638372E-06)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7377526 magnetization 

 Broyden mixing:
  rms(total) = 0.12629E-02    rms(broyden)= 0.12629E-02
  rms(prec ) = 0.13041E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9518
 48.7141 23.1755 13.3680  7.0403  5.5064  3.3650  2.5443  2.5443  2.5849  2.5849
  2.1811  2.1811  1.3390  1.3390  1.4188  1.1202  1.1202  1.1839  1.0784  1.0784
  1.0856  1.0856  0.9646  0.9646  0.9202  0.9202  0.7647  0.7647  0.8202  0.8202
  0.8353  0.7449  0.7449  0.7519  0.6564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134780.95410221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57687446
  PAW double counting   =     14449.18493419   -14482.54265743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1932.07605169
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91930592 eV

  energy without entropy =     -319.91930592  energy(sigma->0) =     -319.91930592


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




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


    POTLOK:  cpu time      0.9942: real time      0.9999
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     53.3498: real time     53.8150
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.5759: real time      2.5924
    MIXING:  cpu time      0.1126: real time      0.1132
    --------------------------------------------
      LOOP:  cpu time     57.0368: real time     57.5249

 eigenvalue-minimisations  :  2296
 total energy-change (2. order) :-0.1357865E-03  (-0.2000213E-05)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7377592 magnetization 

 Broyden mixing:
  rms(total) = 0.71518E-03    rms(broyden)= 0.71518E-03
  rms(prec ) = 0.73109E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9420
 49.2432 23.6143 13.8800  7.6010  5.7546  3.7096  2.7612  2.5257  2.5257  2.4668
  2.0899  2.0899  1.4192  1.4192  1.4227  1.3244  1.3244  1.1117  1.1117  1.1512
  0.8307  0.8307  0.9685  0.9685  0.8863  0.8863  0.9387  0.9387  0.8762  0.7840
  0.7840  0.7722  0.7722  0.7346  0.7346  0.6586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134781.72671423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57635564
  PAW double counting   =     14449.09382496   -14482.45146050
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1931.30314434
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91944171 eV

  energy without entropy =     -319.91944171  energy(sigma->0) =     -319.91944171


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




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


    POTLOK:  cpu time      0.9956: real time      1.0011
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     42.8576: real time     43.5693
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5705: real time      2.5862
    MIXING:  cpu time      0.1141: real time      0.1147
    --------------------------------------------
      LOOP:  cpu time     46.5431: real time     47.2765

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.3714624E-04  (-0.1273595E-06)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7377675 magnetization 

 Broyden mixing:
  rms(total) = 0.69277E-03    rms(broyden)= 0.69277E-03
  rms(prec ) = 0.70301E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9929
 49.9716 24.3607 14.8337  8.5626  6.0241  4.1018  2.9425  2.6107  2.6107  2.4981
  2.0840  2.0840  1.4728  1.4536  1.4536  1.3954  1.3954  1.1062  1.1062  1.0325
  1.0325  1.0545  1.0545  0.9604  0.9604  0.9125  0.9125  0.9382  0.7508  0.7508
  0.8210  0.8210  0.7678  0.7678  0.7382  0.7382  0.6566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134781.99575651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57640671
  PAW double counting   =     14449.13077987   -14482.48838036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1931.03422533
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91947885 eV

  energy without entropy =     -319.91947885  energy(sigma->0) =     -319.91947885


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




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


    POTLOK:  cpu time      1.0016: real time      1.0078
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     44.2876: real time     44.6403
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5626: real time      2.5819
    MIXING:  cpu time      0.1187: real time      0.1195
    --------------------------------------------
      LOOP:  cpu time     47.9745: real time     48.3534

 eigenvalue-minimisations  :  1836
 total energy-change (2. order) :-0.5694354E-04  (-0.1304904E-06)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7377898 magnetization 

 Broyden mixing:
  rms(total) = 0.43606E-03    rms(broyden)= 0.43606E-03
  rms(prec ) = 0.44341E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.2838
 52.5889 28.5531 18.2645 10.6972  6.2298  4.7067  2.9560  2.7455  2.7455  2.5089
  2.2844  1.8845  1.8845  1.4010  1.4010  1.1119  1.1119  1.3621  1.3621  1.2702
  1.2702  0.9435  0.9435  0.9633  0.9633  0.9580  0.9580  0.9304  0.8612  0.8612
  0.7930  0.7930  0.8030  0.7691  0.7691  0.7370  0.7370  0.6603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134782.40930770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57661176
  PAW double counting   =     14449.02991725   -14482.38763226
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1930.62082160
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91953580 eV

  energy without entropy =     -319.91953580  energy(sigma->0) =     -319.91953580


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




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


    POTLOK:  cpu time      0.9998: real time      1.0064
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     53.4330: real time     53.8655
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.5768: real time      2.5928
    MIXING:  cpu time      0.1223: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time     57.1366: real time     57.5924

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.4268810E-04  (-0.4470737E-06)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7377881 magnetization 

 Broyden mixing:
  rms(total) = 0.77076E-03    rms(broyden)= 0.77076E-03
  rms(prec ) = 0.77842E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.3201
 53.4328 31.3190 18.7166 11.1329  6.3674  4.8033  3.0331  2.6958  2.6958  2.3397
  2.3397  2.3244  1.5449  1.5449  1.4992  1.4992  1.3425  1.3425  1.1113  1.1113
  0.9133  0.9133  1.1341  0.9375  0.9375  1.0038  1.0038  0.9560  0.9560  0.9237
  0.7263  0.7263  0.7862  0.7862  0.7547  0.7547  0.7158  0.6792  0.6792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134782.65639200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57667274
  PAW double counting   =     14449.26216826   -14482.61988781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1930.37383644
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91957849 eV

  energy without entropy =     -319.91957849  energy(sigma->0) =     -319.91957849


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




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


    POTLOK:  cpu time      1.0015: real time      1.0070
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     42.3703: real time     42.6963
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.5654: real time      2.5817
    MIXING:  cpu time      0.1275: real time      0.1282
    --------------------------------------------
      LOOP:  cpu time     46.0687: real time     46.4173

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1054872E-04  (-0.4689795E-07)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7377897 magnetization 

 Broyden mixing:
  rms(total) = 0.72773E-03    rms(broyden)= 0.72773E-03
  rms(prec ) = 0.73480E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.6711
 59.9060 38.4853 19.9410 11.8812  6.5111  5.1112  3.0617  2.7108  2.7108  2.6605
  2.5992  2.3440  1.7937  1.6255  1.6255  1.5621  1.3228  1.3228  1.1075  1.1075
  1.0327  1.0327  1.0637  1.0637  0.9570  0.9570  0.9528  0.9528  0.9439  0.9439
  0.7679  0.7679  0.8063  0.8063  0.7646  0.7646  0.7406  0.7406  0.7171  0.6769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134782.69200131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57669230
  PAW double counting   =     14449.28766826   -14482.64533478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1930.33831025
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91958904 eV

  energy without entropy =     -319.91958904  energy(sigma->0) =     -319.91958904


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




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


    POTLOK:  cpu time      1.0014: real time      1.0072
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     42.9195: real time     43.2509
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.5687: real time      2.5848
    MIXING:  cpu time      0.1318: real time      0.1326
    --------------------------------------------
      LOOP:  cpu time     46.6269: real time     46.9810

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1371435E-04  (-0.1122028E-06)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7377796 magnetization 

 Broyden mixing:
  rms(total) = 0.38559E-03    rms(broyden)= 0.38559E-03
  rms(prec ) = 0.38951E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.9652
 69.7250 42.5293 20.2953 12.3459  6.7492  5.2868  3.1707  2.9064  2.9064  2.5378
  2.4003  2.4003  1.6678  1.6678  1.7631  1.6378  1.3960  1.3960  1.1095  1.1095
  1.0078  1.0078  1.1538  1.1538  0.9589  0.9589  0.9800  0.9800  0.9468  0.9468
  0.7616  0.7616  0.8220  0.8220  0.8378  0.8378  0.7601  0.7601  0.7237  0.7237
  0.6681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134782.70868413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57661218
  PAW double counting   =     14449.30195549   -14482.65953915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1930.32164390
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91960275 eV

  energy without entropy =     -319.91960275  energy(sigma->0) =     -319.91960275


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




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


    POTLOK:  cpu time      1.0036: real time      1.0094
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     53.1526: real time     53.5728
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5639: real time      2.5810
    MIXING:  cpu time      0.1388: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time     56.8630: real time     57.3073

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) :-0.5335054E-05  (-0.4419691E-06)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7377689 magnetization 

 Broyden mixing:
  rms(total) = 0.10224E-03    rms(broyden)= 0.10224E-03
  rms(prec ) = 0.10359E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.9437
 72.7125 42.9612 20.4080 12.3512  6.7548  5.2706  3.1912  2.9181  2.9181  2.5594
  2.5594  2.2898  1.8730  1.6888  1.6888  1.5334  1.3800  1.3800  1.1111  1.1111
  1.0110  1.0110  1.1398  1.1398  0.9653  0.9653  1.0121  1.0121  0.9387  0.9387
  0.7625  0.7625  0.8600  0.8600  0.8216  0.8216  0.7588  0.7588  0.7242  0.7242
  0.6672  0.3206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134782.68228512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57671164
  PAW double counting   =     14449.25160083   -14482.60919259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1930.34813960
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91960808 eV

  energy without entropy =     -319.91960808  energy(sigma->0) =     -319.91960808


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




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


    POTLOK:  cpu time      1.0057: real time      1.0110
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     40.5860: real time     40.9271
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5716: real time      2.5887
    MIXING:  cpu time      0.1419: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time     44.3094: real time     44.6738

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.1290138E-05  (-0.5765642E-07)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7377701 magnetization 

 Broyden mixing:
  rms(total) = 0.13575E-03    rms(broyden)= 0.13575E-03
  rms(prec ) = 0.13677E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.0075
 78.2894 43.8889 20.5263 12.4734  6.8127  5.3535  3.2738  2.8536  2.8536  2.7106
  2.5218  2.2198  1.9288  1.6946  1.6946  1.4953  1.3560  1.3560  1.1122  1.1122
  0.9015  0.9015  1.1211  1.1211  1.0789  0.9067  0.9067  0.9337  0.9337  0.8968
  0.8968  0.9442  0.8981  0.7778  0.7778  0.8108  0.7572  0.7572  0.7242  0.7242
  0.6701  0.6775  0.6775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134782.68018369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57673375
  PAW double counting   =     14449.25584420   -14482.61343896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1930.35026143
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91960937 eV

  energy without entropy =     -319.91960937  energy(sigma->0) =     -319.91960937


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




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


    POTLOK:  cpu time      1.0035: real time      1.0096
    SETDIJ:  cpu time      0.0074: real time      0.0074
     EDDAV:  cpu time     39.7753: real time     40.0942
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.5661: real time      2.5826
    MIXING:  cpu time      0.1484: real time      0.1492
    --------------------------------------------
      LOOP:  cpu time     43.5011: real time     43.8435

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.1607810E-05  (-0.4654880E-08)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7377702 magnetization 

 Broyden mixing:
  rms(total) = 0.12058E-03    rms(broyden)= 0.12058E-03
  rms(prec ) = 0.12147E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.0094
 81.0083 44.3745 20.5323 12.5580  6.8639  5.3605  3.3439  2.7807  2.7807  2.7232
  2.5244  2.1600  1.9641  1.7388  1.7388  1.3395  1.3395  1.4748  1.3418  1.3418
  1.1095  1.1095  1.0169  1.0169  1.1199  1.1199  1.1177  0.9296  0.9296  0.9286
  0.9286  0.7614  0.7614  0.8865  0.8865  0.8315  0.7796  0.7796  0.7616  0.7616
  0.7226  0.7226  0.6713  0.4722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134782.68242128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57674467
  PAW double counting   =     14449.26610198   -14482.62370148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1930.34803162
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91961098 eV

  energy without entropy =     -319.91961098  energy(sigma->0) =     -319.91961098


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




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


    POTLOK:  cpu time      1.0018: real time      1.0073
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     39.8390: real time     40.1436
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5757: real time      2.5915
    MIXING:  cpu time      0.1347: real time      0.1360
    --------------------------------------------
      LOOP:  cpu time     43.5564: real time     43.8835

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.2292232E-05  (-0.3741877E-08)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7377706 magnetization 

 Broyden mixing:
  rms(total) = 0.46654E-04    rms(broyden)= 0.46654E-04
  rms(prec ) = 0.47651E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.6995
 89.9270 45.0788 20.6645 12.7719  7.0672  5.5206  3.6613  2.8949  2.8949  2.7942
  2.4763  2.1406  2.1406  1.7371  1.7371  1.8022  1.3853  1.3853  1.0470  1.0470
  1.1619  1.1619  1.3958  0.9609  0.9609  1.1727  0.5146  0.7625  0.7625  0.9047
  0.9047  0.9994  0.7894  0.7894  0.6702  0.7108  0.7108  0.8227  0.8227  0.8265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134782.67858887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57676751
  PAW double counting   =     14449.26156204   -14482.61917012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1930.35188059
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91961327 eV

  energy without entropy =     -319.91961327  energy(sigma->0) =     -319.91961327


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




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


    POTLOK:  cpu time      0.9977: real time      1.0145
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     41.6206: real time     41.9406
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.5590: real time      2.5755
    MIXING:  cpu time      0.1357: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time     45.3170: real time     45.6711

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4477828E-05  (-0.2622113E-08)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7377701 magnetization 

 Broyden mixing:
  rms(total) = 0.96924E-04    rms(broyden)= 0.96924E-04
  rms(prec ) = 0.97133E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.6731
 92.6914 45.2241 20.7064 12.8674  7.2305  5.5876  4.0084  2.8828  2.8828  2.8505
  2.4851  2.3914  2.2386  1.7025  1.7025  1.7313  1.1420  1.1420  1.3526  1.3526
  1.4019  1.1238  1.1238  0.9525  0.9525  1.0219  1.0219  0.5121  1.0441  0.7642
  0.7642  0.8591  0.8591  0.8014  0.8014  0.7905  0.7905  0.6831  0.6831  0.7355
  0.7367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134782.66823351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57677200
  PAW double counting   =     14449.23999524   -14482.59759054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1930.36225770
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91961775 eV

  energy without entropy =     -319.91961775  energy(sigma->0) =     -319.91961775


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




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


    POTLOK:  cpu time      1.0044: real time      1.0102
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     41.8509: real time     42.2080
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time     42.8601: real time     43.2230

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.5521579E-06  (-0.5023962E-08)
 number of electron     159.9999998 magnetization 
 augmentation part        4.7377701 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63565064
  Ewald energy   TEWEN  =    129022.21579519
  -Hartree energ DENC   =   -134782.66527262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.57677526
  PAW double counting   =     14449.23897949   -14482.59657507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1930.36522212
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91961830 eV

  energy without entropy =     -319.91961830  energy(sigma->0) =     -319.91961830


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




 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 -59.3309       2 -59.3521       3 -59.3309       4 -59.3496       5 -59.3500
       6 -59.3499       7 -59.3499       8 -59.3499       9 -59.3500      10 -59.3496
      11 -59.3416      12 -59.3418      13 -59.3521      14 -59.3499      15 -59.3418
      16 -59.3416      17 -43.0213      18 -43.0546      19 -43.0210      20 -43.0213
      21 -43.0162      22 -43.0344      23 -43.0162      24 -43.0212      25 -43.0212
      26 -43.0344      27 -43.0365      28 -43.0213      29 -43.0210      30 -43.0365
      31 -43.0546      32 -43.0213      33 -72.9407      34 -72.9479      35 -72.9448
      36 -72.9401      37 -72.9399      38 -72.9403      39 -72.9440      40 -72.9401
      41 -72.9403      42 -72.9399      43 -72.9403      44 -72.9448      45 -72.9406
      46 -72.9479      47 -72.9403      48 -72.9440
 
 
 
 E-fermi :  -7.3230     XC(G=0):  -2.1346     alpha+bet : -1.4057

 Fermi energy:        -7.3230055998

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.2428      2.00000
      2     -22.2069      2.00000
      3     -22.1608      2.00000
      4     -22.1383      2.00000
      5     -22.1374      2.00000
      6     -22.1204      2.00000
      7     -22.1166      2.00000
      8     -22.1108      2.00000
      9     -22.0918      2.00000
     10     -22.0901      2.00000
     11     -22.0799      2.00000
     12     -22.0741      2.00000
     13     -22.0665      2.00000
     14     -22.0397      2.00000
     15     -22.0154      2.00000
     16     -22.0006      2.00000
     17     -13.2591      2.00000
     18     -13.2490      2.00000
     19     -13.2464      2.00000
     20     -13.2410      2.00000
     21     -13.2314      2.00000
     22     -13.2302      2.00000
     23     -13.2178      2.00000
     24     -13.2088      2.00000
     25     -13.2070      2.00000
     26     -13.2061      2.00000
     27     -13.1982      2.00000
     28     -13.1963      2.00000
     29     -13.1861      2.00000
     30     -13.1858      2.00000
     31     -13.1847      2.00000
     32     -13.1843      2.00000
     33      -9.3318      2.00000
     34      -9.3317      2.00000
     35      -9.3025      2.00000
     36      -9.2909      2.00000
     37      -9.2705      2.00000
     38      -9.2682      2.00000
     39      -9.2608      2.00000
     40      -9.2350      2.00000
     41      -9.2251      2.00000
     42      -9.2193      2.00000
     43      -9.2105      2.00000
     44      -9.2087      2.00000
     45      -9.1879      2.00000
     46      -9.1509      2.00000
     47      -9.1081      2.00000
     48      -9.0645      2.00000
     49      -8.7838      2.00000
     50      -8.7765      2.00000
     51      -8.7058      2.00000
     52      -8.6962      2.00000
     53      -8.6956      2.00000
     54      -8.6493      2.00000
     55      -8.5765      2.00000
     56      -8.5049      2.00000
     57      -8.4931      2.00000
     58      -8.4353      2.00000
     59      -8.3213      2.00000
     60      -8.2631      2.00000
     61      -8.2351      2.00000
     62      -8.1853      2.00000
     63      -8.1541      2.00000
     64      -8.0755      2.00000
     65      -8.0066      2.00000
     66      -7.9104      2.00000
     67      -7.9037      2.00000
     68      -7.8289      2.00000
     69      -7.7912      2.00000
     70      -7.7366      2.00000
     71      -7.7195      2.00000
     72      -7.6749      2.00000
     73      -7.6734      2.00000
     74      -7.6314      2.00000
     75      -7.6004      2.00000
     76      -7.5826      2.00000
     77      -7.5419      2.00000
     78      -7.5309      2.00000
     79      -7.5258      2.00000
     80      -7.4871      2.00000
     81      -0.2478      0.00000
     82      -0.2459      0.00000
     83      -0.1655      0.00000
     84      -0.1537      0.00000
     85      -0.1152      0.00000
     86      -0.0715      0.00000
     87      -0.0598      0.00000
     88       0.0294      0.00000
     89       0.0297      0.00000
     90       0.0752      0.00000
     91       0.2711      0.00000
     92       0.3017      0.00000
     93       0.3088      0.00000
     94       0.3678      0.00000
     95       0.4113      0.00000
     96       0.5188      0.00000
     97       0.5282      0.00000
     98       0.6955      0.00000
     99       0.7651      0.00000
    100       0.8322      0.00000
    101       0.8373      0.00000
    102       0.9038      0.00000
    103       0.9102      0.00000
    104       1.0068      0.00000
    105       1.0511      0.00000
    106       1.0929      0.00000
    107       1.1216      0.00000
    108       1.1664      0.00000

 k-point     2 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.2374      2.00000
      2     -22.2024      2.00000
      3     -22.1692      2.00000
      4     -22.1568      2.00000
      5     -22.1429      2.00000
      6     -22.1156      2.00000
      7     -22.1107      2.00000
      8     -22.1085      2.00000
      9     -22.0926      2.00000
     10     -22.0907      2.00000
     11     -22.0739      2.00000
     12     -22.0693      2.00000
     13     -22.0552      2.00000
     14     -22.0426      2.00000
     15     -22.0195      2.00000
     16     -22.0048      2.00000
     17     -13.2591      2.00000
     18     -13.2529      2.00000
     19     -13.2461      2.00000
     20     -13.2363      2.00000
     21     -13.2329      2.00000
     22     -13.2299      2.00000
     23     -13.2155      2.00000
     24     -13.2120      2.00000
     25     -13.2078      2.00000
     26     -13.2057      2.00000
     27     -13.2001      2.00000
     28     -13.1943      2.00000
     29     -13.1915      2.00000
     30     -13.1892      2.00000
     31     -13.1802      2.00000
     32     -13.1785      2.00000
     33      -9.3641      2.00000
     34      -9.3192      2.00000
     35      -9.2999      2.00000
     36      -9.2942      2.00000
     37      -9.2842      2.00000
     38      -9.2666      2.00000
     39      -9.2470      2.00000
     40      -9.2294      2.00000
     41      -9.2232      2.00000
     42      -9.2206      2.00000
     43      -9.1973      2.00000
     44      -9.1962      2.00000
     45      -9.1815      2.00000
     46      -9.1479      2.00000
     47      -9.1183      2.00000
     48      -9.0771      2.00000
     49      -8.8438      2.00000
     50      -8.8299      2.00000
     51      -8.7275      2.00000
     52      -8.7096      2.00000
     53      -8.6650      2.00000
     54      -8.5906      2.00000
     55      -8.5274      2.00000
     56      -8.5016      2.00000
     57      -8.4524      2.00000
     58      -8.3969      2.00000
     59      -8.3245      2.00000
     60      -8.2545      2.00000
     61      -8.2502      2.00000
     62      -8.1807      2.00000
     63      -8.1363      2.00000
     64      -8.0708      2.00000
     65      -8.0191      2.00000
     66      -7.9377      2.00000
     67      -7.8936      2.00000
     68      -7.8559      2.00000
     69      -7.8286      2.00000
     70      -7.7767      2.00000
     71      -7.7472      2.00000
     72      -7.6855      2.00000
     73      -7.6657      2.00000
     74      -7.6270      2.00000
     75      -7.5824      2.00000
     76      -7.5479      2.00000
     77      -7.5420      2.00000
     78      -7.5240      2.00000
     79      -7.5125      2.00000
     80      -7.4895      2.00000
     81      -0.3161      0.00000
     82      -0.3115      0.00000
     83      -0.1877      0.00000
     84      -0.1618      0.00000
     85      -0.1029      0.00000
     86      -0.0296      0.00000
     87      -0.0028      0.00000
     88       0.0457      0.00000
     89       0.0745      0.00000
     90       0.1233      0.00000
     91       0.2442      0.00000
     92       0.3009      0.00000
     93       0.3133      0.00000
     94       0.3889      0.00000
     95       0.4490      0.00000
     96       0.5393      0.00000
     97       0.5742      0.00000
     98       0.6999      0.00000
     99       0.7360      0.00000
    100       0.7864      0.00000
    101       0.8520      0.00000
    102       0.8776      0.00000
    103       0.8945      0.00000
    104       0.9808      0.00000
    105       1.0443      0.00000
    106       1.0878      0.00000
    107       1.1256      0.00000
    108       1.2001      0.00000

 k-point     3 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -22.2220      2.00000
      2     -22.1982      2.00000
      3     -22.1893      2.00000
      4     -22.1675      2.00000
      5     -22.1481      2.00000
      6     -22.1287      2.00000
      7     -22.1093      2.00000
      8     -22.1007      2.00000
      9     -22.0923      2.00000
     10     -22.0775      2.00000
     11     -22.0731      2.00000
     12     -22.0554      2.00000
     13     -22.0471      2.00000
     14     -22.0357      2.00000
     15     -22.0301      2.00000
     16     -22.0169      2.00000
     17     -13.2586      2.00000
     18     -13.2568      2.00000
     19     -13.2450      2.00000
     20     -13.2387      2.00000
     21     -13.2295      2.00000
     22     -13.2250      2.00000
     23     -13.2184      2.00000
     24     -13.2122      2.00000
     25     -13.2099      2.00000
     26     -13.2050      2.00000
     27     -13.2032      2.00000
     28     -13.1940      2.00000
     29     -13.1921      2.00000
     30     -13.1919      2.00000
     31     -13.1773      2.00000
     32     -13.1737      2.00000
     33      -9.3711      2.00000
     34      -9.3517      2.00000
     35      -9.3069      2.00000
     36      -9.3017      2.00000
     37      -9.2766      2.00000
     38      -9.2691      2.00000
     39      -9.2369      2.00000
     40      -9.2204      2.00000
     41      -9.2183      2.00000
     42      -9.2042      2.00000
     43      -9.1825      2.00000
     44      -9.1679      2.00000
     45      -9.1643      2.00000
     46      -9.1440      2.00000
     47      -9.1362      2.00000
     48      -9.1094      2.00000
     49      -8.9332      2.00000
     50      -8.8560      2.00000
     51      -8.7863      2.00000
     52      -8.6389      2.00000
     53      -8.6106      2.00000
     54      -8.6055      2.00000
     55      -8.5558      2.00000
     56      -8.4555      2.00000
     57      -8.4201      2.00000
     58      -8.3216      2.00000
     59      -8.2652      2.00000
     60      -8.2463      2.00000
     61      -8.1897      2.00000
     62      -8.1723      2.00000
     63      -8.1081      2.00000
     64      -8.0918      2.00000
     65      -8.0480      2.00000
     66      -8.0361      2.00000
     67      -7.9577      2.00000
     68      -7.8805      2.00000
     69      -7.8617      2.00000
     70      -7.7933      2.00000
     71      -7.7499      2.00000
     72      -7.7204      2.00000
     73      -7.6604      2.00000
     74      -7.6087      2.00000
     75      -7.5593      2.00000
     76      -7.5505      2.00000
     77      -7.5298      2.00000
     78      -7.5208      2.00000
     79      -7.4927      2.00000
     80      -7.4773      2.00000
     81      -0.3983      0.00000
     82      -0.3469      0.00000
     83      -0.2556      0.00000
     84      -0.0992      0.00000
     85      -0.0731      0.00000
     86      -0.0509      0.00000
     87      -0.0366      0.00000
     88       0.0531      0.00000
     89       0.1316      0.00000
     90       0.2368      0.00000
     91       0.2992      0.00000
     92       0.3433      0.00000
     93       0.3924      0.00000
     94       0.4261      0.00000
     95       0.4691      0.00000
     96       0.5296      0.00000
     97       0.5786      0.00000
     98       0.5951      0.00000
     99       0.7137      0.00000
    100       0.7633      0.00000
    101       0.8102      0.00000
    102       0.9083      0.00000
    103       0.9777      0.00000
    104       0.9985      0.00000
    105       1.0359      0.00000
    106       1.0883      0.00000
    107       1.1171      0.00000
    108       1.2114      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -22.2025      2.00000
      2     -22.1712      2.00000
      3     -22.1315      2.00000
      4     -22.1148      2.00000
      5     -22.1138      2.00000
      6     -22.0982      2.00000
      7     -22.0964      2.00000
      8     -22.0904      2.00000
      9     -22.0744      2.00000
     10     -22.0739      2.00000
     11     -22.0655      2.00000
     12     -22.0600      2.00000
     13     -22.0532      2.00000
     14     -22.0325      2.00000
     15     -22.0147      2.00000
     16     -22.0048      2.00000
     17     -13.5095      2.00000
     18     -13.5092      2.00000
     19     -13.5027      2.00000
     20     -13.4930      2.00000
     21     -13.4899      2.00000
     22     -13.4887      2.00000
     23     -13.4811      2.00000
     24     -13.4793      2.00000
     25     -13.4691      2.00000
     26     -13.4658      2.00000
     27     -13.4638      2.00000
     28     -13.4630      2.00000
     29     -13.4487      2.00000
     30     -13.4485      2.00000
     31     -13.4480      2.00000
     32     -13.4467      2.00000
     33      -8.9176      2.00000
     34      -8.9166      2.00000
     35      -8.8668      2.00000
     36      -8.8660      2.00000
     37      -8.8536      2.00000
     38      -8.8530      2.00000
     39      -8.8394      2.00000
     40      -8.8385      2.00000
     41      -8.8303      2.00000
     42      -8.8235      2.00000
     43      -8.8058      2.00000
     44      -8.7939      2.00000
     45      -8.7656      2.00000
     46      -8.7421      2.00000
     47      -8.7239      2.00000
     48      -8.6677      2.00000
     49      -8.6160      2.00000
     50      -8.5913      2.00000
     51      -8.5714      2.00000
     52      -8.5518      2.00000
     53      -8.5436      2.00000
     54      -8.4964      2.00000
     55      -8.4141      2.00000
     56      -8.3682      2.00000
     57      -8.3543      2.00000
     58      -8.2947      2.00000
     59      -8.2191      2.00000
     60      -8.1585      2.00000
     61      -8.1490      2.00000
     62      -8.0997      2.00000
     63      -8.0754      2.00000
     64      -8.0046      2.00000
     65      -7.9667      2.00000
     66      -7.8802      2.00000
     67      -7.8748      2.00000
     68      -7.8151      2.00000
     69      -7.7881      2.00000
     70      -7.7606      2.00000
     71      -7.7440      2.00000
     72      -7.7200      2.00000
     73      -7.7137      2.00000
     74      -7.6912      2.00000
     75      -7.6495      2.00000
     76      -7.6328      2.00000
     77      -7.6224      2.00000
     78      -7.6109      2.00000
     79      -7.6044      2.00000
     80      -7.5707      2.00000
     81      -0.4553      0.00000
     82      -0.4416      0.00000
     83      -0.4240      0.00000
     84      -0.4101      0.00000
     85      -0.3073      0.00000
     86      -0.2901      0.00000
     87      -0.2876      0.00000
     88      -0.2447      0.00000
     89      -0.2374      0.00000
     90      -0.1906      0.00000
     91      -0.0932      0.00000
     92      -0.0618      0.00000
     93      -0.0607      0.00000
     94      -0.0171      0.00000
     95       0.0857      0.00000
     96       0.0914      0.00000
     97       0.1237      0.00000
     98       0.2951      0.00000
     99       0.3339      0.00000
    100       0.4359      0.00000
    101       0.4727      0.00000
    102       0.4867      0.00000
    103       0.5342      0.00000
    104       0.5533      0.00000
    105       0.5888      0.00000
    106       0.6552      0.00000
    107       0.7717      0.00000
    108       0.7895      0.00000

 k-point     5 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -22.1980      2.00000
      2     -22.1674      2.00000
      3     -22.1406      2.00000
      4     -22.1282      2.00000
      5     -22.1179      2.00000
      6     -22.0937      2.00000
      7     -22.0909      2.00000
      8     -22.0886      2.00000
      9     -22.0759      2.00000
     10     -22.0737      2.00000
     11     -22.0592      2.00000
     12     -22.0570      2.00000
     13     -22.0459      2.00000
     14     -22.0348      2.00000
     15     -22.0178      2.00000
     16     -22.0080      2.00000
     17     -13.5107      2.00000
     18     -13.5052      2.00000
     19     -13.5038      2.00000
     20     -13.4935      2.00000
     21     -13.4907      2.00000
     22     -13.4876      2.00000
     23     -13.4828      2.00000
     24     -13.4793      2.00000
     25     -13.4711      2.00000
     26     -13.4675      2.00000
     27     -13.4638      2.00000
     28     -13.4592      2.00000
     29     -13.4564      2.00000
     30     -13.4546      2.00000
     31     -13.4407      2.00000
     32     -13.4401      2.00000
     33      -8.9431      2.00000
     34      -8.8878      2.00000
     35      -8.8810      2.00000
     36      -8.8685      2.00000
     37      -8.8638      2.00000
     38      -8.8480      2.00000
     39      -8.8403      2.00000
     40      -8.8357      2.00000
     41      -8.8344      2.00000
     42      -8.8202      2.00000
     43      -8.8062      2.00000
     44      -8.7894      2.00000
     45      -8.7724      2.00000
     46      -8.7365      2.00000
     47      -8.7315      2.00000
     48      -8.6791      2.00000
     49      -8.6546      2.00000
     50      -8.6245      2.00000
     51      -8.5652      2.00000
     52      -8.5464      2.00000
     53      -8.5205      2.00000
     54      -8.4521      2.00000
     55      -8.3862      2.00000
     56      -8.3650      2.00000
     57      -8.3244      2.00000
     58      -8.2699      2.00000
     59      -8.2221      2.00000
     60      -8.1638      2.00000
     61      -8.1466      2.00000
     62      -8.0966      2.00000
     63      -8.0621      2.00000
     64      -8.0045      2.00000
     65      -7.9764      2.00000
     66      -7.9000      2.00000
     67      -7.8719      2.00000
     68      -7.8465      2.00000
     69      -7.8166      2.00000
     70      -7.7848      2.00000
     71      -7.7662      2.00000
     72      -7.7163      2.00000
     73      -7.7050      2.00000
     74      -7.6625      2.00000
     75      -7.6398      2.00000
     76      -7.6238      2.00000
     77      -7.6233      2.00000
     78      -7.6113      2.00000
     79      -7.5986      2.00000
     80      -7.5729      2.00000
     81      -0.4985      0.00000
     82      -0.4939      0.00000
     83      -0.3896      0.00000
     84      -0.3687      0.00000
     85      -0.3211      0.00000
     86      -0.3031      0.00000
     87      -0.2677      0.00000
     88      -0.2613      0.00000
     89      -0.2210      0.00000
     90      -0.1854      0.00000
     91      -0.1371      0.00000
     92      -0.0608      0.00000
     93      -0.0101      0.00000
     94       0.0224      0.00000
     95       0.1091      0.00000
     96       0.1267      0.00000
     97       0.1572      0.00000
     98       0.2807      0.00000
     99       0.3024      0.00000
    100       0.3488      0.00000
    101       0.4194      0.00000
    102       0.4587      0.00000
    103       0.5395      0.00000
    104       0.5762      0.00000
    105       0.6461      0.00000
    106       0.6985      0.00000
    107       0.7569      0.00000
    108       0.7752      0.00000

 k-point     6 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -22.1850      2.00000
      2     -22.1650      2.00000
      3     -22.1565      2.00000
      4     -22.1384      2.00000
      5     -22.1208      2.00000
      6     -22.1051      2.00000
      7     -22.0880      2.00000
      8     -22.0814      2.00000
      9     -22.0752      2.00000
     10     -22.0634      2.00000
     11     -22.0588      2.00000
     12     -22.0466      2.00000
     13     -22.0384      2.00000
     14     -22.0317      2.00000
     15     -22.0260      2.00000
     16     -22.0171      2.00000
     17     -13.5094      2.00000
     18     -13.5065      2.00000
     19     -13.4996      2.00000
     20     -13.4945      2.00000
     21     -13.4913      2.00000
     22     -13.4879      2.00000
     23     -13.4851      2.00000
     24     -13.4792      2.00000
     25     -13.4729      2.00000
     26     -13.4702      2.00000
     27     -13.4618      2.00000
     28     -13.4608      2.00000
     29     -13.4594      2.00000
     30     -13.4563      2.00000
     31     -13.4365      2.00000
     32     -13.4348      2.00000
     33      -8.9451      2.00000
     34      -8.9174      2.00000
     35      -8.8842      2.00000
     36      -8.8674      2.00000
     37      -8.8591      2.00000
     38      -8.8549      2.00000
     39      -8.8531      2.00000
     40      -8.8416      2.00000
     41      -8.8345      2.00000
     42      -8.8101      2.00000
     43      -8.7969      2.00000
     44      -8.7780      2.00000
     45      -8.7640      2.00000
     46      -8.7422      2.00000
     47      -8.7264      2.00000
     48      -8.7131      2.00000
     49      -8.6947      2.00000
     50      -8.6302      2.00000
     51      -8.6025      2.00000
     52      -8.4980      2.00000
     53      -8.4674      2.00000
     54      -8.4559      2.00000
     55      -8.4035      2.00000
     56      -8.3287      2.00000
     57      -8.2951      2.00000
     58      -8.2236      2.00000
     59      -8.1716      2.00000
     60      -8.1545      2.00000
     61      -8.1057      2.00000
     62      -8.0901      2.00000
     63      -8.0421      2.00000
     64      -8.0275      2.00000
     65      -7.9978      2.00000
     66      -7.9887      2.00000
     67      -7.9221      2.00000
     68      -7.8600      2.00000
     69      -7.8397      2.00000
     70      -7.7944      2.00000
     71      -7.7655      2.00000
     72      -7.7281      2.00000
     73      -7.7043      2.00000
     74      -7.6469      2.00000
     75      -7.6260      2.00000
     76      -7.6206      2.00000
     77      -7.6098      2.00000
     78      -7.6022      2.00000
     79      -7.5948      2.00000
     80      -7.5790      2.00000
     81      -0.5405      0.00000
     82      -0.5186      0.00000
     83      -0.4186      0.00000
     84      -0.3331      0.00000
     85      -0.3114      0.00000
     86      -0.3058      0.00000
     87      -0.2775      0.00000
     88      -0.2688      0.00000
     89      -0.2280      0.00000
     90      -0.1619      0.00000
     91      -0.0902      0.00000
     92      -0.0312      0.00000
     93      -0.0054      0.00000
     94       0.0528      0.00000
     95       0.1272      0.00000
     96       0.1633      0.00000
     97       0.1892      0.00000
     98       0.2126      0.00000
     99       0.3001      0.00000
    100       0.3230      0.00000
    101       0.3685      0.00000
    102       0.4738      0.00000
    103       0.5224      0.00000
    104       0.5596      0.00000
    105       0.6363      0.00000
    106       0.7420      0.00000
    107       0.7599      0.00000
    108       0.8053      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -22.1126      2.00000
      2     -22.0939      2.00000
      3     -22.0725      2.00000
      4     -22.0725      2.00000
      5     -22.0703      2.00000
      6     -22.0627      2.00000
      7     -22.0600      2.00000
      8     -22.0527      2.00000
      9     -22.0508      2.00000
     10     -22.0473      2.00000
     11     -22.0446      2.00000
     12     -22.0400      2.00000
     13     -22.0379      2.00000
     14     -22.0370      2.00000
     15     -22.0291      2.00000
     16     -22.0291      2.00000
     17     -13.8664      2.00000
     18     -13.8664      2.00000
     19     -13.8472      2.00000
     20     -13.8458      2.00000
     21     -13.8412      2.00000
     22     -13.8406      2.00000
     23     -13.8362      2.00000
     24     -13.8354      2.00000
     25     -13.8194      2.00000
     26     -13.8194      2.00000
     27     -13.8176      2.00000
     28     -13.8176      2.00000
     29     -13.8021      2.00000
     30     -13.8020      2.00000
     31     -13.8006      2.00000
     32     -13.8005      2.00000
     33      -8.3670      2.00000
     34      -8.3646      2.00000
     35      -8.3580      2.00000
     36      -8.3558      2.00000
     37      -8.3310      2.00000
     38      -8.3241      2.00000
     39      -8.3076      2.00000
     40      -8.3023      2.00000
     41      -8.2815      2.00000
     42      -8.2471      2.00000
     43      -8.2443      2.00000
     44      -8.2157      2.00000
     45      -8.2051      2.00000
     46      -8.2006      2.00000
     47      -8.1666      2.00000
     48      -8.1600      2.00000
     49      -8.1424      2.00000
     50      -8.1118      2.00000
     51      -8.1004      2.00000
     52      -8.0782      2.00000
     53      -8.0736      2.00000
     54      -8.0725      2.00000
     55      -8.0086      2.00000
     56      -8.0019      2.00000
     57      -7.9899      2.00000
     58      -7.9665      2.00000
     59      -7.9642      2.00000
     60      -7.9273      2.00000
     61      -7.9271      2.00000
     62      -7.9159      2.00000
     63      -7.9064      2.00000
     64      -7.8909      2.00000
     65      -7.8868      2.00000
     66      -7.8754      2.00000
     67      -7.8726      2.00000
     68      -7.8700      2.00000
     69      -7.8679      2.00000
     70      -7.8578      2.00000
     71      -7.8529      2.00000
     72      -7.8463      2.00000
     73      -7.8314      2.00000
     74      -7.8297      2.00000
     75      -7.8034      2.00000
     76      -7.7953      2.00000
     77      -7.7871      2.00000
     78      -7.7779      2.00000
     79      -7.7772      2.00000
     80      -7.7402      2.00000
     81      -0.7273      0.00000
     82      -0.7272      0.00000
     83      -0.7162      0.00000
     84      -0.7053      0.00000
     85      -0.6383      0.00000
     86      -0.6307      0.00000
     87      -0.5951      0.00000
     88      -0.5783      0.00000
     89      -0.5570      0.00000
     90      -0.5532      0.00000
     91      -0.4961      0.00000
     92      -0.4696      0.00000
     93      -0.3944      0.00000
     94      -0.3650      0.00000
     95      -0.3274      0.00000
     96      -0.2980      0.00000
     97      -0.2800      0.00000
     98      -0.2688      0.00000
     99      -0.2139      0.00000
    100      -0.2011      0.00000
    101      -0.1834      0.00000
    102      -0.1697      0.00000
    103      -0.0931      0.00000
    104      -0.0696      0.00000
    105      -0.0428      0.00000
    106      -0.0351      0.00000
    107       0.0131      0.00000
    108       0.0524      0.00000

 k-point     8 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -22.1104      2.00000
      2     -22.0922      2.00000
      3     -22.0837      2.00000
      4     -22.0709      2.00000
      5     -22.0699      2.00000
      6     -22.0611      2.00000
      7     -22.0554      2.00000
      8     -22.0531      2.00000
      9     -22.0518      2.00000
     10     -22.0459      2.00000
     11     -22.0444      2.00000
     12     -22.0400      2.00000
     13     -22.0386      2.00000
     14     -22.0368      2.00000
     15     -22.0295      2.00000
     16     -22.0294      2.00000
     17     -13.8647      2.00000
     18     -13.8640      2.00000
     19     -13.8487      2.00000
     20     -13.8471      2.00000
     21     -13.8411      2.00000
     22     -13.8408      2.00000
     23     -13.8367      2.00000
     24     -13.8360      2.00000
     25     -13.8224      2.00000
     26     -13.8223      2.00000
     27     -13.8146      2.00000
     28     -13.8145      2.00000
     29     -13.8097      2.00000
     30     -13.8095      2.00000
     31     -13.7930      2.00000
     32     -13.7929      2.00000
     33      -8.3967      2.00000
     34      -8.3928      2.00000
     35      -8.3434      2.00000
     36      -8.3373      2.00000
     37      -8.3326      2.00000
     38      -8.3230      2.00000
     39      -8.3144      2.00000
     40      -8.2868      2.00000
     41      -8.2712      2.00000
     42      -8.2642      2.00000
     43      -8.2490      2.00000
     44      -8.2230      2.00000
     45      -8.2068      2.00000
     46      -8.1961      2.00000
     47      -8.1587      2.00000
     48      -8.1474      2.00000
     49      -8.1349      2.00000
     50      -8.1093      2.00000
     51      -8.0944      2.00000
     52      -8.0774      2.00000
     53      -8.0654      2.00000
     54      -8.0545      2.00000
     55      -8.0216      2.00000
     56      -8.0043      2.00000
     57      -8.0000      2.00000
     58      -7.9733      2.00000
     59      -7.9587      2.00000
     60      -7.9429      2.00000
     61      -7.9149      2.00000
     62      -7.9137      2.00000
     63      -7.9061      2.00000
     64      -7.8999      2.00000
     65      -7.8951      2.00000
     66      -7.8789      2.00000
     67      -7.8740      2.00000
     68      -7.8652      2.00000
     69      -7.8593      2.00000
     70      -7.8500      2.00000
     71      -7.8467      2.00000
     72      -7.8425      2.00000
     73      -7.8243      2.00000
     74      -7.8212      2.00000
     75      -7.8168      2.00000
     76      -7.7997      2.00000
     77      -7.7964      2.00000
     78      -7.7870      2.00000
     79      -7.7633      2.00000
     80      -7.7446      2.00000
     81      -0.8000      0.00000
     82      -0.7768      0.00000
     83      -0.6630      0.00000
     84      -0.6597      0.00000
     85      -0.6392      0.00000
     86      -0.6093      0.00000
     87      -0.5862      0.00000
     88      -0.5544      0.00000
     89      -0.5461      0.00000
     90      -0.5327      0.00000
     91      -0.4999      0.00000
     92      -0.4451      0.00000
     93      -0.3854      0.00000
     94      -0.3600      0.00000
     95      -0.3452      0.00000
     96      -0.3248      0.00000
     97      -0.3005      0.00000
     98      -0.2794      0.00000
     99      -0.2375      0.00000
    100      -0.2078      0.00000
    101      -0.1810      0.00000
    102      -0.1378      0.00000
    103      -0.0902      0.00000
    104      -0.0667      0.00000
    105      -0.0545      0.00000
    106      -0.0124      0.00000
    107      -0.0058      0.00000
    108      -0.0009      0.00000

 k-point     9 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -22.1043      2.00000
      2     -22.0949      2.00000
      3     -22.0874      2.00000
      4     -22.0793      2.00000
      5     -22.0671      2.00000
      6     -22.0609      2.00000
      7     -22.0520      2.00000
      8     -22.0505      2.00000
      9     -22.0484      2.00000
     10     -22.0473      2.00000
     11     -22.0449      2.00000
     12     -22.0412      2.00000
     13     -22.0383      2.00000
     14     -22.0364      2.00000
     15     -22.0302      2.00000
     16     -22.0301      2.00000
     17     -13.8597      2.00000
     18     -13.8586      2.00000
     19     -13.8535      2.00000
     20     -13.8519      2.00000
     21     -13.8402      2.00000
     22     -13.8399      2.00000
     23     -13.8380      2.00000
     24     -13.8375      2.00000
     25     -13.8244      2.00000
     26     -13.8243      2.00000
     27     -13.8157      2.00000
     28     -13.8156      2.00000
     29     -13.8116      2.00000
     30     -13.8114      2.00000
     31     -13.7879      2.00000
     32     -13.7878      2.00000
     33      -8.4228      2.00000
     34      -8.4093      2.00000
     35      -8.3578      2.00000
     36      -8.3382      2.00000
     37      -8.3182      2.00000
     38      -8.3159      2.00000
     39      -8.3129      2.00000
     40      -8.3056      2.00000
     41      -8.2751      2.00000
     42      -8.2455      2.00000
     43      -8.2287      2.00000
     44      -8.2254      2.00000
     45      -8.2176      2.00000
     46      -8.1860      2.00000
     47      -8.1601      2.00000
     48      -8.1387      2.00000
     49      -8.1216      2.00000
     50      -8.1154      2.00000
     51      -8.0950      2.00000
     52      -8.0721      2.00000
     53      -8.0561      2.00000
     54      -8.0398      2.00000
     55      -8.0183      2.00000
     56      -8.0134      2.00000
     57      -8.0073      2.00000
     58      -7.9790      2.00000
     59      -7.9373      2.00000
     60      -7.9328      2.00000
     61      -7.9248      2.00000
     62      -7.9197      2.00000
     63      -7.9150      2.00000
     64      -7.9035      2.00000
     65      -7.8946      2.00000
     66      -7.8795      2.00000
     67      -7.8700      2.00000
     68      -7.8687      2.00000
     69      -7.8652      2.00000
     70      -7.8602      2.00000
     71      -7.8428      2.00000
     72      -7.8341      2.00000
     73      -7.8300      2.00000
     74      -7.8164      2.00000
     75      -7.8093      2.00000
     76      -7.8050      2.00000
     77      -7.7885      2.00000
     78      -7.7814      2.00000
     79      -7.7653      2.00000
     80      -7.7576      2.00000
     81      -0.8432      0.00000
     82      -0.8243      0.00000
     83      -0.6493      0.00000
     84      -0.6315      0.00000
     85      -0.5998      0.00000
     86      -0.5825      0.00000
     87      -0.5725      0.00000
     88      -0.5564      0.00000
     89      -0.5176      0.00000
     90      -0.4929      0.00000
     91      -0.4827      0.00000
     92      -0.4569      0.00000
     93      -0.3890      0.00000
     94      -0.3582      0.00000
     95      -0.3367      0.00000
     96      -0.3139      0.00000
     97      -0.2990      0.00000
     98      -0.2856      0.00000
     99      -0.2570      0.00000
    100      -0.2282      0.00000
    101      -0.2058      0.00000
    102      -0.1446      0.00000
    103      -0.0874      0.00000
    104      -0.0712      0.00000
    105      -0.0566      0.00000
    106      -0.0374      0.00000
    107      -0.0307      0.00000
    108       0.0026      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
 10.294  13.691   0.000  -0.005  -0.000  -0.000   0.019   0.000
 13.691  18.209   0.000  -0.006  -0.000  -0.000   0.025   0.000
  0.000   0.000  -4.397  -0.000  -0.000   8.600   0.000   0.000
 -0.005  -0.006  -0.000  -4.427   0.000   0.000   8.646  -0.000
 -0.000  -0.000  -0.000   0.000  -4.397   0.000  -0.000   8.600
 -0.000  -0.000   8.600   0.000   0.000 -18.960  -0.000  -0.000
  0.019   0.025   0.000   8.646  -0.000  -0.000 -19.026   0.000
  0.000   0.000   0.000  -0.000   8.600  -0.000   0.000 -18.960
 total augmentation occupancy for first ion, spin component:           1
  8.584  -3.838   0.000  -1.187  -0.002   0.000  -0.224  -0.000
 -3.838   1.840  -0.000   0.762   0.002  -0.000   0.136  -0.000
  0.000  -0.000   1.179   0.000  -0.000   0.073   0.000  -0.000
 -1.187   0.762   0.000   2.362  -0.000   0.000   0.247  -0.000
 -0.002   0.002  -0.000  -0.000   1.181  -0.000  -0.000   0.073
  0.000  -0.000   0.073   0.000  -0.000   0.005   0.000  -0.000
 -0.224   0.136   0.000   0.247  -0.000   0.000   0.030  -0.000
 -0.000  -0.000  -0.000  -0.000   0.073  -0.000  -0.000   0.005


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


    CHARGE:  cpu time      2.5900: real time      2.6067
    FORLOC:  cpu time      0.2516: real time      0.2528
    FORNL :  cpu time      9.3170: real time      9.3958
    STRESS:  cpu time     48.5252: real time     48.9194
    FORCOR:  cpu time      1.1593: real time      1.1650
    FORHAR:  cpu time      0.5015: real time      0.5040
    MIXING:  cpu time      0.1429: real time      0.1436
    OFIELD:  cpu time      0.0002: real time      0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -2.89625

 E6    (eV) :    -2.1548
 E8    (eV) :    -0.7414
 % E8        : 25.60
    FORVDW:  cpu time      0.1256: real time      0.1265

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    46.63565    46.63565    46.63565
  Ewald  -95089.29201 89430.23351134681.26196-94957.05789    -0.00000    -0.00000
  Hartree-91392.17164 92293.08773133881.77572-94525.03704    -0.00000    -0.00000
  E(xc)    -626.88649  -626.54535  -602.95431    -0.09020    -0.00000    -0.00000
  Local  184478.10503************************189482.13320     0.00000     0.00000
  n-local  -222.92307  -223.00609  -308.71669     0.05356     0.00153    -0.00107
  augment     9.53746     9.56993     8.53886    -0.01023     0.00001     0.00001
  Kinetic  2800.47230  2800.19152  2311.53821    -0.19612    -0.00348     0.00737
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.28743    -3.51739    -3.25601     0.20302     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.18980     0.09897     0.11677    -0.00170     0.00000     0.00000
  in kB       0.12442     0.06488     0.07655    -0.00111     0.00000     0.00000
  external pressure =        0.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2443.98
      direct lattice vectors                 reciprocal lattice vectors
    60.501642196  0.000000000  0.000000000     0.016528477  0.006982064  0.000000000
    -4.018630062  9.513209055  0.000000000     0.000000000  0.105117000  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    60.501642196 10.327174546  4.246223031     0.017942680  0.105117000  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.786E+03 0.302E+03 -.136E+03   -.786E+03 -.302E+03 0.143E+03   -.442E-01 0.771E-03 -.672E+01   -.360E-03 -.215E-03 -.204E-03
   -.510E+03 -.199E+03 -.133E+03   0.510E+03 0.199E+03 0.140E+03   0.212E-02 0.327E-03 -.687E+01   0.274E-03 0.176E-03 0.333E-04
   -.786E+03 -.302E+03 -.136E+03   0.786E+03 0.302E+03 0.143E+03   0.442E-01 -.771E-03 -.672E+01   0.360E-03 0.215E-03 -.204E-03
   -.384E+03 -.163E+03 -.133E+03   0.384E+03 0.163E+03 0.140E+03   0.908E-05 0.337E-03 -.686E+01   0.298E-03 0.838E-04 0.976E-04
   -.559E+02 -.218E+02 -.133E+03   0.559E+02 0.218E+02 0.140E+03   0.602E-04 -.375E-05 -.686E+01   0.613E-04 0.974E-04 -.547E-04
   -.170E+03 -.701E+02 -.133E+03   0.170E+03 0.701E+02 0.140E+03   -.101E-03 -.732E-04 -.686E+01   0.225E-03 0.164E-03 -.146E-03
   0.170E+03 0.701E+02 -.133E+03   -.170E+03 -.701E+02 0.140E+03   0.101E-03 0.732E-04 -.686E+01   -.225E-03 -.164E-03 -.146E-03
   -.279E+03 -.122E+03 -.133E+03   0.279E+03 0.122E+03 0.140E+03   0.224E-03 0.325E-03 -.686E+01   0.284E-03 0.477E-04 -.308E-04
   0.559E+02 0.218E+02 -.133E+03   -.559E+02 -.218E+02 0.140E+03   -.602E-04 0.375E-05 -.686E+01   -.613E-04 -.974E-04 -.547E-04
   0.384E+03 0.163E+03 -.133E+03   -.384E+03 -.163E+03 0.140E+03   -.908E-05 -.337E-03 -.686E+01   -.298E-03 -.838E-04 0.976E-04
   -.697E+03 -.325E+03 -.135E+03   0.697E+03 0.325E+03 0.141E+03   0.228E-01 0.228E-01 -.680E+01   0.392E-03 0.821E-04 -.123E-03
   -.626E+03 -.279E+03 -.135E+03   0.626E+03 0.279E+03 0.141E+03   0.229E-01 0.238E-01 -.680E+01   0.323E-03 0.154E-03 -.181E-03
   0.510E+03 0.199E+03 -.133E+03   -.510E+03 -.199E+03 0.140E+03   -.212E-02 -.327E-03 -.687E+01   -.274E-03 -.176E-03 0.333E-04
   0.279E+03 0.122E+03 -.133E+03   -.279E+03 -.122E+03 0.140E+03   -.224E-03 -.325E-03 -.686E+01   -.284E-03 -.477E-04 -.308E-04
   0.626E+03 0.279E+03 -.135E+03   -.626E+03 -.279E+03 0.141E+03   -.229E-01 -.238E-01 -.680E+01   -.323E-03 -.154E-03 -.181E-03
   0.697E+03 0.325E+03 -.135E+03   -.697E+03 -.325E+03 0.141E+03   -.228E-01 -.228E-01 -.680E+01   -.392E-03 -.821E-04 -.123E-03
   0.696E+02 0.306E+02 -.325E+02   -.696E+02 -.306E+02 0.385E+02   -.360E-04 -.685E-04 -.603E+01   -.621E-04 -.147E-04 0.145E-04
   0.197E+03 0.753E+02 -.331E+02   -.197E+03 -.753E+02 0.391E+02   -.151E-01 0.747E-03 -.602E+01   -.713E-04 -.441E-04 -.595E-04
   -.959E+02 -.407E+02 -.325E+02   0.959E+02 0.407E+02 0.385E+02   0.334E-04 0.450E-04 -.603E+01   0.640E-04 0.192E-04 0.202E-04
   -.140E+02 -.544E+01 -.325E+02   0.140E+02 0.544E+01 0.385E+02   0.907E-06 -.878E-06 -.603E+01   0.117E-04 0.203E-04 0.141E-04
   0.127E+03 0.497E+02 -.324E+02   -.127E+03 -.497E+02 0.384E+02   0.279E-02 -.349E-04 -.603E+01   -.608E-04 -.323E-04 0.790E-05
   0.175E+03 0.818E+02 -.327E+02   -.175E+03 -.818E+02 0.388E+02   -.607E-02 -.935E-02 -.603E+01   -.841E-04 -.218E-04 -.375E-04
   -.127E+03 -.497E+02 -.324E+02   0.127E+03 0.497E+02 0.384E+02   -.279E-02 0.349E-04 -.603E+01   0.608E-04 0.323E-04 0.790E-05
   -.424E+02 -.175E+02 -.325E+02   0.424E+02 0.175E+02 0.385E+02   0.917E-05 0.221E-04 -.603E+01   0.452E-04 0.352E-04 0.169E-04
   0.424E+02 0.175E+02 -.325E+02   -.424E+02 -.175E+02 0.385E+02   -.917E-05 -.221E-04 -.603E+01   -.452E-04 -.352E-04 0.169E-04
   -.175E+03 -.818E+02 -.327E+02   0.175E+03 0.818E+02 0.388E+02   0.607E-02 0.935E-02 -.603E+01   0.841E-04 0.218E-04 -.375E-04
   -.157E+03 -.704E+02 -.328E+02   0.157E+03 0.704E+02 0.388E+02   0.611E-02 0.101E-01 -.603E+01   0.731E-04 0.340E-04 -.442E-04
   -.696E+02 -.306E+02 -.325E+02   0.696E+02 0.306E+02 0.385E+02   0.360E-04 0.685E-04 -.603E+01   0.621E-04 0.147E-04 0.145E-04
   0.959E+02 0.407E+02 -.325E+02   -.959E+02 -.407E+02 0.385E+02   -.334E-04 -.450E-04 -.603E+01   -.640E-04 -.192E-04 0.202E-04
   0.157E+03 0.704E+02 -.328E+02   -.157E+03 -.704E+02 0.388E+02   -.611E-02 -.101E-01 -.603E+01   -.731E-04 -.340E-04 -.442E-04
   -.197E+03 -.753E+02 -.331E+02   0.197E+03 0.753E+02 0.391E+02   0.151E-01 -.747E-03 -.602E+01   0.713E-04 0.441E-04 -.595E-04
   0.140E+02 0.544E+01 -.325E+02   -.140E+02 -.544E+01 0.385E+02   -.907E-06 0.878E-06 -.603E+01   -.117E-04 -.203E-04 0.141E-04
   -.638E+03 -.249E+03 0.141E+03   0.638E+03 0.249E+03 -.178E+03   0.338E-01 -.361E-03 0.372E+02   0.357E-03 0.239E-03 -.499E-04
   -.982E+03 -.377E+03 0.145E+03   0.982E+03 0.377E+03 -.182E+03   -.590E-01 0.594E-02 0.373E+02   0.484E-03 0.298E-03 0.216E-03
   -.783E+03 -.348E+03 0.143E+03   0.783E+03 0.348E+03 -.180E+03   -.129E-01 -.592E-01 0.373E+02   0.419E-03 0.204E-03 0.285E-03
   -.212E+03 -.876E+02 0.141E+03   0.212E+03 0.876E+02 -.179E+03   -.275E-03 -.566E-04 0.372E+02   0.309E-03 0.226E-03 0.150E-03
   -.480E+03 -.204E+03 0.141E+03   0.480E+03 0.204E+03 -.179E+03   -.952E-03 -.250E-03 0.372E+02   0.376E-03 0.112E-03 -.978E-04
   -.699E+02 -.272E+02 0.141E+03   0.699E+02 0.272E+02 -.179E+03   0.134E-03 -.465E-04 0.372E+02   0.833E-04 0.132E-03 0.117E-03
   -.871E+03 -.406E+03 0.143E+03   0.871E+03 0.406E+03 -.180E+03   -.121E-01 -.525E-01 0.373E+02   0.519E-03 0.108E-03 0.147E-03
   0.212E+03 0.876E+02 0.141E+03   -.212E+03 -.876E+02 -.179E+03   0.275E-03 0.566E-04 0.372E+02   -.309E-03 -.226E-03 0.150E-03
   0.699E+02 0.272E+02 0.141E+03   -.699E+02 -.272E+02 -.179E+03   -.134E-03 0.465E-04 0.372E+02   -.833E-04 -.132E-03 0.117E-03
   0.480E+03 0.204E+03 0.141E+03   -.480E+03 -.204E+03 -.179E+03   0.952E-03 0.250E-03 0.372E+02   -.376E-03 -.112E-03 -.978E-04
   0.348E+03 0.153E+03 0.141E+03   -.348E+03 -.153E+03 -.179E+03   0.426E-03 0.717E-04 0.372E+02   -.369E-03 -.656E-04 0.816E-04
   0.783E+03 0.348E+03 0.143E+03   -.783E+03 -.348E+03 -.180E+03   0.129E-01 0.592E-01 0.373E+02   -.419E-03 -.204E-03 0.285E-03
   0.638E+03 0.249E+03 0.141E+03   -.638E+03 -.249E+03 -.178E+03   -.338E-01 0.361E-03 0.372E+02   -.357E-03 -.239E-03 -.499E-04
   0.982E+03 0.377E+03 0.145E+03   -.982E+03 -.377E+03 -.182E+03   0.590E-01 -.594E-02 0.373E+02   -.484E-03 -.298E-03 0.216E-03
   -.348E+03 -.153E+03 0.141E+03   0.348E+03 0.153E+03 -.179E+03   -.426E-03 -.717E-04 0.372E+02   0.369E-03 0.656E-04 0.816E-04
   0.871E+03 0.406E+03 0.143E+03   -.871E+03 -.406E+03 -.180E+03   0.121E-01 0.525E-01 0.373E+02   -.519E-03 -.108E-03 0.147E-03
 -----------------------------------------------------------------------------------------------
   0.734E-05 0.265E-05 -.390E+03   -.341E-12 -.512E-12 0.966E-12   0.347E-17 0.694E-17 0.390E+03   -.156E-07 -.662E-08 0.346E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     21.71123      0.00000      0.06171        -0.005532      0.004809     -0.051471
     33.76712      0.00000      0.06171        -0.002651     -0.001395      0.009338
     35.77644      2.37830      2.18482         0.005532     -0.004809     -0.051471
     31.75781      2.37830      2.18482        -0.002857     -0.001318     -0.000506
     29.74849      0.00000      0.06171        -0.000248     -0.000042     -0.000309
     27.73918      7.13491      2.18482        -0.001099     -0.000409     -0.000414
     25.72986      4.75660      0.06171         0.001099      0.000409     -0.000414
     29.74849      4.75660      0.06171        -0.001981     -0.001274     -0.000356
     27.73918      2.37830      2.18482         0.000248      0.000042     -0.000309
     25.72986      0.00000      0.06171         0.002857      0.001318     -0.000506
     33.76712      4.75660      0.06171         0.000965      0.002159     -0.020064
     31.75781      7.13491      2.18482         0.001837      0.005265     -0.021965
     23.72055      2.37830      2.18482         0.002651      0.001395      0.009338
     23.72055      7.13491      2.18482         0.001981      0.001274     -0.000356
     21.71123      4.75660      0.06171        -0.001837     -0.005265     -0.021965
     19.70192      7.13491      2.18482        -0.000965     -0.002159     -0.020064
     23.72055      7.13491      3.27724         0.000545      0.000345      0.000611
     21.71123      0.00000      1.15413         0.000767      0.000903      0.038259
     31.75781      2.37830      3.27724        -0.000819     -0.000313      0.000553
     29.74849      0.00000      1.15413        -0.000079     -0.000005      0.000476
     23.72055      2.37830      3.27724         0.001453      0.000325     -0.000981
     19.70192      7.13491      3.27724         0.001198     -0.000074      0.018362
     33.76712      0.00000      1.15413        -0.001453     -0.000325     -0.000981
     27.73918      7.13491      3.27724        -0.000351     -0.000151      0.000412
     25.72986      4.75660      1.15413         0.000351      0.000151      0.000412
     33.76712      4.75660      1.15413        -0.001198      0.000074      0.018362
     31.75781      7.13491      3.27724        -0.001044      0.000565      0.018764
     29.74849      4.75660      1.15413        -0.000545     -0.000345      0.000611
     25.72986      0.00000      1.15413         0.000819      0.000313      0.000553
     21.71123      4.75660      1.15413         0.001044     -0.000565      0.018764
     35.77644      2.37830      3.27724        -0.000767     -0.000903      0.038259
     27.73918      2.37830      3.27724         0.000079      0.000005      0.000476
     33.76712      0.00000      3.14801        -0.003005     -0.001362     -0.007287
     35.77644      2.37830      1.02490         0.015462     -0.004328      0.012177
     31.75781      7.13491      1.02490         0.006469      0.010456      0.002636
     27.73918      7.13491      1.02490        -0.000978     -0.000335     -0.000092
     31.75781      2.37830      1.02490        -0.002695     -0.001260      0.000121
     29.74849      0.00000      3.14801        -0.000178     -0.000051     -0.000130
     33.76712      4.75660      3.14801         0.005816      0.007833      0.001827
     25.72986      4.75660      3.14801         0.000978      0.000335     -0.000092
     27.73918      2.37830      1.02490         0.000178      0.000051     -0.000130
     25.72986      0.00000      3.14801         0.002695      0.001260      0.000121
     23.72055      7.13491      1.02490         0.001833      0.001141      0.000039
     21.71123      4.75660      3.14801        -0.006469     -0.010456      0.002636
     23.72055      2.37830      1.02490         0.003005      0.001362     -0.007287
     21.71123      0.00000      3.14801        -0.015462      0.004328      0.012177
     29.74849      4.75660      3.14801        -0.001833     -0.001141      0.000039
     19.70192      7.13491      1.02490        -0.005816     -0.007833      0.001827
 -----------------------------------------------------------------------------------
    total drift:                                0.000007      0.000003      0.002112


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -322.81586721 eV

  energy  without entropy=     -322.81586721  energy(sigma->0) =     -322.81586721
 


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


    POTLOK:  cpu time      1.0145: real time      1.0208


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


 writing wavefunctions
     LOOP+:  cpu time   2843.1141: real time   2866.9918
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   453612. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      93889. kBytes
   fftplans  :      66931. kBytes
   grid      :     116179. kBytes
   one-center:         36. kBytes
   wavefun   :     146577. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2902.735
                            User time (sec):     2815.837
                          System time (sec):       86.898
                         Elapsed time (sec):     2927.520
  
                   Maximum memory used (kb):      962716.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       878371
                          Major page faults:          113
                 Voluntary context switches:         1384
