 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  21:10:45
 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  0.310  0.000  0.015-  18 1.09  46 1.16
   2  0.595  0.000  0.015-  23 1.09  33 1.16
   3  0.643  0.500  0.515-  31 1.09  34 1.16
   4  0.548  0.500  0.515-  19 1.09  37 1.16
   5  0.500  0.000  0.015-  20 1.09  38 1.16
   6  0.500  0.500  0.515-  24 1.09  36 1.16
   7  0.452  0.000  0.015-  25 1.09  40 1.16
   8  0.548  0.000  0.015-  28 1.09  47 1.16
   9  0.452  0.500  0.515-  32 1.09  41 1.16
  10  0.405  0.000  0.015-  29 1.09  42 1.16
  11  0.643  0.000  0.015-  26 1.09  39 1.16
  12  0.595  0.500  0.515-  27 1.09  35 1.16
  13  0.357  0.500  0.515-  21 1.09  45 1.16
  14  0.405  0.500  0.515-  17 1.09  43 1.16
  15  0.357  0.000  0.015-  30 1.09  44 1.16
  16  0.310  0.500  0.515-  22 1.09  48 1.16
  17  0.405  0.500  0.772-  14 1.09
  18  0.310  0.000  0.272-   1 1.09
  19  0.548  0.500  0.772-   4 1.09
  20  0.500  0.000  0.272-   5 1.09
  21  0.357  0.500  0.772-  13 1.09
  22  0.310  0.500  0.772-  16 1.09
  23  0.595  0.000  0.272-   2 1.09
  24  0.500  0.500  0.772-   6 1.09
  25  0.452  0.000  0.272-   7 1.09
  26  0.643  0.000  0.272-  11 1.09
  27  0.595  0.500  0.772-  12 1.09
  28  0.548  0.000  0.272-   8 1.09
  29  0.405  0.000  0.272-  10 1.09
  30  0.357  0.000  0.272-  15 1.09
  31  0.643  0.500  0.772-   3 1.09
  32  0.452  0.500  0.772-   9 1.09
  33  0.595  0.000  0.741-   2 1.16
  34  0.643  0.500  0.241-   3 1.16
  35  0.595  0.500  0.241-  12 1.16
  36  0.500  0.500  0.241-   6 1.16
  37  0.548  0.500  0.241-   4 1.16
  38  0.500  0.000  0.741-   5 1.16
  39  0.643  0.000  0.741-  11 1.16
  40  0.452  0.000  0.741-   7 1.16
  41  0.452  0.500  0.241-   9 1.16
  42  0.405  0.000  0.741-  10 1.16
  43  0.405  0.500  0.241-  14 1.16
  44  0.357  0.000  0.741-  15 1.16
  45  0.357  0.500  0.241-  13 1.16
  46  0.310  0.000  0.741-   1 1.16
  47  0.548  0.000  0.741-   8 1.16
  48  0.310  0.500  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       =     6.2269313637
 B/A-ratio  =     0.6819126120
 C/A-ratio  =    10.3703280799
 COS(beta)  =    -0.0232361123
  
  Lattice vectors:
  
 A1 = (  -4.0186300621,   4.7566045276,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.2462230307)
 A3 = ( -48.3458776662, -42.8094407488,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     6.2269313637
 B/A-ratio  =     0.6819126120
 C/A-ratio  =    10.3703280799
 COS(beta)  =    -0.0232361123
  
  Lattice vectors:
  
 A1 = (   2.0093150310,  -2.3783022638,   2.1231115154)
 A2 = (   2.0093150310,  -2.3783022638,  -2.1231115154)
 A3 = (  48.3458776662,  42.8094407488,   0.0000000000)
 
   2 primitive cells build up your supercell.
 

 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 following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     6.2269313637
 B/A-ratio  =     0.6819126120
 C/A-ratio  =    10.3703280799
 COS(beta)  =    -0.0232361123
  
  Lattice vectors:
  
 A1 = (   2.0093150310,  -2.3783022638,   2.1231115154)
 A2 = (   2.0093150310,  -2.3783022638,  -2.1231115154)
 A3 = (  48.3458776662,  42.8094407488,   0.0000000000)
 
   2 primitive cells build up your supercell.
 

 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     2 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :     853.4856

  direct lattice vectors                    reciprocal lattice vectors
     2.009315031 -2.378302264  2.123111515     0.106491801 -0.120264117  0.235503409
     2.009315031 -2.378302264 -2.123111515     0.106491801 -0.120264117 -0.235503409
    48.345877666 42.809440749  0.000000000     0.011832422  0.009996654 -0.000000000

  length of vectors
     3.768457384  3.768457384 64.575321173     0.285071601  0.285071601  0.015489974

  position of ions in fractional coordinates (direct lattice)
     0.802727670  0.773663092  0.309799487
     0.370434599  0.341370020  0.595100257
     0.798385754  0.769321175  0.642650385
     0.942483444  0.913418866  0.547550128
     0.514532289  0.485467711  0.500000000
     0.086581134  0.057516556  0.452449872
     0.658629980  0.629565401  0.404899743
     0.230678825  0.201614246  0.357349615
     0.915898825  0.372296556  0.404899743
     0.059996515  0.516394247  0.309799487
     0.199752289  0.656150021  0.547550128
     0.771801134  0.228198866  0.500000000
     0.487947670  0.944345402  0.357349615
     0.627703444  0.084101175  0.595100257
     0.343849979  0.800247711  0.452449872
     0.055654598  0.512052330  0.642650385
     0.097268839  0.614535780  0.595100257
     0.525219994  0.042486935  0.642650385
     0.241366530  0.758633470  0.500000000
     0.669317684  0.186584625  0.547550128
     0.813415375  0.330682316  0.452449872
     0.385464220  0.902731161  0.404899743
     0.957513065  0.474780006  0.357349615
     0.529561910  0.046828851  0.309799487

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

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

 
 
 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)
     0.011832422  0.009996654  0.000000000     1.000000000 -0.000000000  0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.047100682     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.015489974  0.042046800  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  0.042047  0.000000      2.000000
  0.000000  0.084094  0.000000      2.000000
  0.000000  0.000000  0.047101      2.000000
  0.000000  0.042047  0.047101      4.000000
  0.000000  0.084094  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.000000  0.042047  0.094201      4.000000
  0.000000  0.084094  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=  16475
   dimension x,y,z NGX =   840 NGY =   64 NGZ =   42
   dimension x,y,z NGXF=  1680 NGYF=  128 NGZF=   84
   support grid    NGXF=  1680 NGYF=  128 NGZF=   84
   ions per type =              16  16  16
   NGX,Y,Z   is equivalent  to a cutoff of  16.52, 17.09, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.05, 34.17, 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. 206.73 15.23 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=  -0.163E-24a.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.               =      35.56       239.98
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.743657  1.405308  7.524375  0.553026
  Thomas-Fermi vector in A             =   1.838824
 
 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 :     1706.97
      direct lattice vectors                 reciprocal lattice vectors
    84.513548225  0.000000000  0.000000000     0.011832422  0.009996654  0.000000000
    -4.018630062  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    84.513548225  6.226931364  4.246223031     0.015489974  0.210234001  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1706.97
      direct lattice vectors                 reciprocal lattice vectors
    84.513548225  0.000000000  0.000000000     0.011832422  0.009996654  0.000000000
    -4.018630062  4.756604528  0.000000000     0.000000000  0.210234001  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  0.04204680  0.00000000       0.080
   0.00000000  0.08409360  0.00000000       0.080
   0.00000000  0.00000000  0.04710068       0.080
   0.00000000  0.04204680  0.04710068       0.160
   0.00000000  0.08409360  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.00000000  0.04204680  0.09420136       0.160
   0.00000000  0.08409360  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) 
   0.30979949  0.00000000  0.01453229
   0.59510026  0.00000000  0.01453229
   0.64265038  0.50000000  0.51453229
   0.54755013  0.50000000  0.51453229
   0.50000000  0.00000000  0.01453229
   0.50000000  0.50000000  0.51453229
   0.45244987  0.00000000  0.01453229
   0.54755013  0.00000000  0.01453229
   0.45244987  0.50000000  0.51453229
   0.40489974  0.00000000  0.01453229
   0.64265038  0.00000000  0.01453229
   0.59510026  0.50000000  0.51453229
   0.35734962  0.50000000  0.51453229
   0.40489974  0.50000000  0.51453229
   0.35734962  0.00000000  0.01453229
   0.30979949  0.50000000  0.51453229
   0.40489974  0.50000000  0.77180113
   0.30979949  0.00000000  0.27180113
   0.54755013  0.50000000  0.77180113
   0.50000000  0.00000000  0.27180113
   0.35734962  0.50000000  0.77180113
   0.30979949  0.50000000  0.77180113
   0.59510026  0.00000000  0.27180113
   0.50000000  0.50000000  0.77180113
   0.45244987  0.00000000  0.27180113
   0.64265038  0.00000000  0.27180113
   0.59510026  0.50000000  0.77180113
   0.54755013  0.00000000  0.27180113
   0.40489974  0.00000000  0.27180113
   0.35734962  0.00000000  0.27180113
   0.64265038  0.50000000  0.77180113
   0.45244987  0.50000000  0.77180113
   0.59510026  0.00000000  0.74136653
   0.64265038  0.50000000  0.24136653
   0.59510026  0.50000000  0.24136653
   0.50000000  0.50000000  0.24136653
   0.54755013  0.50000000  0.24136653
   0.50000000  0.00000000  0.74136653
   0.64265038  0.00000000  0.74136653
   0.45244987  0.00000000  0.74136653
   0.45244987  0.50000000  0.24136653
   0.40489974  0.00000000  0.74136653
   0.40489974  0.50000000  0.24136653
   0.35734962  0.00000000  0.74136653
   0.35734962  0.50000000  0.24136653
   0.30979949  0.00000000  0.74136653
   0.54755013  0.00000000  0.74136653
   0.30979949  0.50000000  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
  26.18225386  0.00000000  0.06170734
  50.29403424  0.00000000  0.06170734
  52.30334927  2.37830226  2.18481886
  44.26608914  2.37830226  2.18481886
  42.25677411  0.00000000  0.06170734
  40.24745908  2.37830226  2.18481886
  38.23814405  0.00000000  0.06170734
  46.27540417  0.00000000  0.06170734
  36.22882902  2.37830226  2.18481886
  34.21951399  0.00000000  0.06170734
  54.31266430  0.00000000  0.06170734
  48.28471921  2.37830226  2.18481886
  28.19156890  2.37830226  2.18481886
  32.21019896  2.37830226  2.18481886
  30.20088393  0.00000000  0.06170734
  24.17293883  2.37830226  2.18481886
  32.21019896  2.37830226  3.27723975
  26.18225386  0.00000000  1.15412824
  44.26608914  2.37830226  3.27723975
  42.25677411  0.00000000  1.15412824
  28.19156890  2.37830226  3.27723975
  24.17293883  2.37830226  3.27723975
  50.29403424  0.00000000  1.15412824
  40.24745908  2.37830226  3.27723975
  38.23814405  0.00000000  1.15412824
  54.31266430  0.00000000  1.15412824
  48.28471921  2.37830226  3.27723975
  46.27540417  0.00000000  1.15412824
  34.21951399  0.00000000  1.15412824
  30.20088393  0.00000000  1.15412824
  52.30334927  2.37830226  3.27723975
  36.22882902  2.37830226  3.27723975
  50.29403424  0.00000000  3.14800763
  52.30334927  2.37830226  1.02489612
  48.28471921  2.37830226  1.02489612
  40.24745908  2.37830226  1.02489612
  44.26608914  2.37830226  1.02489612
  42.25677411  0.00000000  3.14800763
  54.31266430  0.00000000  3.14800763
  38.23814405  0.00000000  3.14800763
  36.22882902  2.37830226  1.02489612
  34.21951399  0.00000000  3.14800763
  32.21019896  2.37830226  1.02489612
  30.20088393  0.00000000  3.14800763
  28.19156890  2.37830226  1.02489612
  26.18225386  0.00000000  3.14800763
  46.27540417  0.00000000  3.14800763
  24.17293883  2.37830226  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  104877
 k-point   2 :   0.0000 0.2000 0.0000  plane waves:  104748
 k-point   3 :   0.0000 0.4000 0.0000  plane waves:  104704
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:  104701
 k-point   5 :   0.0000 0.2000 0.2000  plane waves:  104655
 k-point   6 :   0.0000 0.4000 0.2000  plane waves:  104716
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:  104470
 k-point   8 :   0.0000 0.2000 0.4000  plane waves:  104498
 k-point   9 :   0.0000 0.4000 0.4000  plane waves:  104601

 maximum and minimum number of plane-waves per node :     26426    25708

 maximum number of plane-waves:    104877
 maximum index in each direction: 
   IXMAX=  206   IYMAX=   15   IZMAX=   10
   IXMIN= -206   IYMIN=  -15   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   349148. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      65255. kBytes
   fftplans  :      55546. kBytes
   grid      :      96337. kBytes
   one-center:         36. kBytes
   wavefun   :     101974. kBytes
 
     INWAV:  cpu time      4.5977: real time      4.6291
 Broyden mixing: mesh for mixing (old mesh)
   NGX =413   NGY = 31   NGZ = 21
  (NGX  =***   NGY  =128   NGZ  = 84)
  gives a total of 268863 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         1046 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.148
 Maximum number of real-space cells 1x 6x 7
 Maximum number of reciprocal cells16x 2x 1

    FEWALD:  cpu time      0.0030: real time      0.0030


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




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


    POTLOK:  cpu time      0.8087: real time      0.8146
    SETDIJ:  cpu time      0.0057: real time      0.0059
     EDDAV:  cpu time     31.6806: real time     31.9888
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      2.1116: real time      2.1284
    MIXING:  cpu time      0.0318: real time      0.0320
    --------------------------------------------
      LOOP:  cpu time     34.6399: real time     34.9712

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) :-0.3489973E+03  (-0.1109547E+02)
 number of electron     160.0000000 magnetization 
 augmentation part        5.4623799 magnetization 

 Broyden mixing:
  rms(total) = 0.33260E+01    rms(broyden)= 0.33260E+01
  rms(prec ) = 0.33483E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184291.00786948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       541.93316274
  PAW double counting   =      5049.42088685    -5077.72916980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2373.67190946
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -348.99728927 eV

  energy without entropy =     -348.99728927  energy(sigma->0) =     -348.99728927


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




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


    POTLOK:  cpu time      0.8149: real time      0.8210
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     32.0403: real time     32.3533
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.1013: real time      2.1196
    MIXING:  cpu time      0.0306: real time      0.0307
    --------------------------------------------
      LOOP:  cpu time     34.9919: real time     35.3294

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) : 0.2419509E+02  (-0.4739781E+01)
 number of electron     160.0000000 magnetization 
 augmentation part        4.9547296 magnetization 

 Broyden mixing:
  rms(total) = 0.18157E+01    rms(broyden)= 0.18157E+01
  rms(prec ) = 0.18234E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4481
  1.4481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184545.24891417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       558.49574830
  PAW double counting   =      8006.47106727    -8037.88526539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2108.69245010
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -324.80220419 eV

  energy without entropy =     -324.80220419  energy(sigma->0) =     -324.80220419


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




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


    POTLOK:  cpu time      0.8015: real time      0.8078
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     32.3278: real time     32.6446
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.1025: real time      2.1244
    MIXING:  cpu time      0.0311: real time      0.0313
    --------------------------------------------
      LOOP:  cpu time     35.2677: real time     35.6129

 eigenvalue-minimisations  :  2208
 total energy-change (2. order) : 0.4693080E+01  (-0.1569286E+01)
 number of electron     160.0000000 magnetization 
 augmentation part        4.9139932 magnetization 

 Broyden mixing:
  rms(total) = 0.80511E+00    rms(broyden)= 0.80511E+00
  rms(prec ) = 0.80696E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5174
  0.9753  2.0595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184676.73391877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.40589026
  PAW double counting   =     11474.32606035   -11507.51859720
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1979.64616915
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -320.10912461 eV

  energy without entropy =     -320.10912461  energy(sigma->0) =     -320.10912461


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




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


    POTLOK:  cpu time      0.8010: real time      0.8077
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     34.1922: real time     34.5308
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.1015: real time      2.1191
    MIXING:  cpu time      0.0312: real time      0.0313
    --------------------------------------------
      LOOP:  cpu time     37.1315: real time     37.4946

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) : 0.1499473E+00  (-0.2345542E+00)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7357495 magnetization 

 Broyden mixing:
  rms(total) = 0.25293E+00    rms(broyden)= 0.25293E+00
  rms(prec ) = 0.25391E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4722
  2.1133  0.8807  1.4227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184723.25098195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.76988363
  PAW double counting   =     13835.48454222   -13869.31658073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1935.70365038
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.95917731 eV

  energy without entropy =     -319.95917731  energy(sigma->0) =     -319.95917731


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




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


    POTLOK:  cpu time      0.8030: real time      0.8087
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     33.1860: real time     33.4966
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.1004: real time      2.1182
    MIXING:  cpu time      0.0327: real time      0.0329
    --------------------------------------------
      LOOP:  cpu time     36.1276: real time     36.4618

 eigenvalue-minimisations  :  2292
 total energy-change (2. order) : 0.4374069E-01  (-0.2465915E-01)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7278246 magnetization 

 Broyden mixing:
  rms(total) = 0.76123E-01    rms(broyden)= 0.76123E-01
  rms(prec ) = 0.76837E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4812
  2.2879  0.9892  1.0652  1.5825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184716.14791359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.35840768
  PAW double counting   =     14329.49553969   -14363.02909225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1942.64998804
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91543662 eV

  energy without entropy =     -319.91543662  energy(sigma->0) =     -319.91543662


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




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


    POTLOK:  cpu time      0.8063: real time      0.8122
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     36.7837: real time     37.1332
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1013: real time      2.1197
    MIXING:  cpu time      0.0333: real time      0.0338
    --------------------------------------------
      LOOP:  cpu time     39.7295: real time     40.1038

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) :-0.9708515E-03  (-0.2749158E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7437027 magnetization 

 Broyden mixing:
  rms(total) = 0.30472E-01    rms(broyden)= 0.30472E-01
  rms(prec ) = 0.31567E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4268
  2.2453  1.5738  1.5738  0.8707  0.8707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184718.41658286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.44076252
  PAW double counting   =     14493.17535225   -14526.59328362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1940.58026566
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91640747 eV

  energy without entropy =     -319.91640747  energy(sigma->0) =     -319.91640747


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




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


    POTLOK:  cpu time      0.8059: real time      0.8116
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     35.1374: real time     35.4938
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1010: real time      2.1182
    MIXING:  cpu time      0.0323: real time      0.0325
    --------------------------------------------
      LOOP:  cpu time     38.0817: real time     38.4611

 eigenvalue-minimisations  :  2444
 total energy-change (2. order) : 0.5616679E-03  (-0.2241541E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7402959 magnetization 

 Broyden mixing:
  rms(total) = 0.16458E-01    rms(broyden)= 0.16458E-01
  rms(prec ) = 0.18125E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5668
  2.6512  2.3129  1.4746  0.9268  0.9268  1.1082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184721.80357131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.55027973
  PAW double counting   =     14467.44601430   -14500.84503447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1937.32114394
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91584580 eV

  energy without entropy =     -319.91584580  energy(sigma->0) =     -319.91584580


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




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


    POTLOK:  cpu time      0.8084: real time      0.8142
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     34.8805: real time     35.2154
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.1016: real time      2.1201
    MIXING:  cpu time      0.0323: real time      0.0324
    --------------------------------------------
      LOOP:  cpu time     37.8274: real time     38.1867

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) : 0.1112296E-02  (-0.1030021E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7393500 magnetization 

 Broyden mixing:
  rms(total) = 0.46396E-02    rms(broyden)= 0.46395E-02
  rms(prec ) = 0.83246E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5084
  2.6606  2.3182  1.4258  1.4258  0.9246  0.9246  0.8793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184726.04260878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.62379396
  PAW double counting   =     14458.29681058   -14491.65510963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1933.19522953
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91473351 eV

  energy without entropy =     -319.91473351  energy(sigma->0) =     -319.91473351


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




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


    POTLOK:  cpu time      0.8079: real time      0.8136
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     35.7082: real time     36.0557
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.1043: real time      2.1216
    MIXING:  cpu time      0.0335: real time      0.0336
    --------------------------------------------
      LOOP:  cpu time     38.6587: real time     39.0293

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) : 0.4593973E-03  (-0.3056292E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7398393 magnetization 

 Broyden mixing:
  rms(total) = 0.41174E-02    rms(broyden)= 0.41174E-02
  rms(prec ) = 0.78200E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4650
  2.7059  2.3940  1.5839  1.5839  0.9208  0.9208  0.8835  0.7269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184727.78022319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.62537938
  PAW double counting   =     14457.48867811   -14490.84794876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1931.45776955
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91427411 eV

  energy without entropy =     -319.91427411  energy(sigma->0) =     -319.91427411


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




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


    POTLOK:  cpu time      0.8108: real time      0.8169
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     37.0388: real time     37.3983
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.0964: real time      2.1146
    MIXING:  cpu time      0.0341: real time      0.0342
    --------------------------------------------
      LOOP:  cpu time     39.9851: real time     40.3692

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) : 0.9375798E-03  (-0.1807589E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7398513 magnetization 

 Broyden mixing:
  rms(total) = 0.31602E-02    rms(broyden)= 0.31602E-02
  rms(prec ) = 0.69501E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6804
  3.9611  2.5796  2.2880  1.3700  1.3700  0.9412  0.9412  0.8361  0.8361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184731.52526760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.64171991
  PAW double counting   =     14450.71492510   -14484.07763991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1927.72468392
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91333653 eV

  energy without entropy =     -319.91333653  energy(sigma->0) =     -319.91333653


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




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


    POTLOK:  cpu time      0.8144: real time      0.8204
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     34.7234: real time     35.0468
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.1037: real time      2.1202
    MIXING:  cpu time      0.0349: real time      0.0355
    --------------------------------------------
      LOOP:  cpu time     37.6807: real time     38.0273

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) : 0.1732913E-02  (-0.9252598E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7394005 magnetization 

 Broyden mixing:
  rms(total) = 0.35619E-02    rms(broyden)= 0.35619E-02
  rms(prec ) = 0.63873E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7744
  4.9582  2.6184  2.3335  1.5982  1.5982  0.9414  0.9414  0.9894  0.8829  0.8829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184740.27554468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.67687514
  PAW double counting   =     14446.13051547   -14479.50114190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1918.99991754
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91160362 eV

  energy without entropy =     -319.91160362  energy(sigma->0) =     -319.91160362


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




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


    POTLOK:  cpu time      0.8114: real time      0.8171
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     35.1953: real time     35.5364
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.1000: real time      2.1202
    MIXING:  cpu time      0.0349: real time      0.0352
    --------------------------------------------
      LOOP:  cpu time     38.1463: real time     38.5137

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) : 0.1385635E-02  (-0.8669023E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7391802 magnetization 

 Broyden mixing:
  rms(total) = 0.22303E-02    rms(broyden)= 0.22303E-02
  rms(prec ) = 0.51649E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0015
  7.4452  2.7836  2.4591  2.1580  1.4471  1.0811  1.0811  0.9127  0.9127  0.8679
  0.8679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184747.58953630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.67819370
  PAW double counting   =     14450.67203902   -14484.03882111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1911.68970319
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.91021798 eV

  energy without entropy =     -319.91021798  energy(sigma->0) =     -319.91021798


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




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


    POTLOK:  cpu time      0.8080: real time      0.8146
    SETDIJ:  cpu time      0.0042: real time      0.0043
     EDDAV:  cpu time     35.5261: real time     35.8736
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.1014: real time      2.1203
    MIXING:  cpu time      0.0377: real time      0.0379
    --------------------------------------------
      LOOP:  cpu time     38.4778: real time     38.8510

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) : 0.9965701E-03  (-0.5402354E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7393746 magnetization 

 Broyden mixing:
  rms(total) = 0.25939E-02    rms(broyden)= 0.25938E-02
  rms(prec ) = 0.49179E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9859
  7.7615  2.9186  2.4900  1.9927  1.5456  1.2260  1.2260  0.9755  0.9755  0.9888
  0.8655  0.8655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184753.72866534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.67332445
  PAW double counting   =     14454.02179507   -14487.38359623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1905.54968925
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90922141 eV

  energy without entropy =     -319.90922141  energy(sigma->0) =     -319.90922141


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




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


    POTLOK:  cpu time      0.8124: real time      0.8189
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     36.5076: real time     36.8517
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.1102: real time      2.1312
    MIXING:  cpu time      0.0368: real time      0.0371
    --------------------------------------------
      LOOP:  cpu time     39.4714: real time     39.8434

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) : 0.1595110E-03  (-0.1502804E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7391278 magnetization 

 Broyden mixing:
  rms(total) = 0.20034E-02    rms(broyden)= 0.20034E-02
  rms(prec ) = 0.43041E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2583
 10.6708  3.2796  2.5005  2.5005  1.8779  1.6179  1.2162  1.2162  0.9418  0.9418
  0.8573  0.8573  0.8802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184758.30091825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.68015405
  PAW double counting   =     14455.62014707   -14488.98267556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1900.98337909
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90906190 eV

  energy without entropy =     -319.90906190  energy(sigma->0) =     -319.90906190


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




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


    POTLOK:  cpu time      0.8093: real time      0.8160
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     44.4609: real time     44.8714
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.0984: real time      2.1156
    MIXING:  cpu time      0.0375: real time      0.0377
    --------------------------------------------
      LOOP:  cpu time     47.4107: real time     47.8454

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) : 0.5953688E-03  (-0.2341921E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7390302 magnetization 

 Broyden mixing:
  rms(total) = 0.22715E-02    rms(broyden)= 0.22715E-02
  rms(prec ) = 0.39426E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2492
 11.5322  3.4477  2.6013  2.4562  1.6344  1.6344  1.3346  1.3346  0.9507  0.9507
  0.9675  0.9279  0.8583  0.8583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184766.37043363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.68034120
  PAW double counting   =     14453.40698050   -14486.76608198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1892.91688252
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90846653 eV

  energy without entropy =     -319.90846653  energy(sigma->0) =     -319.90846653


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




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


    POTLOK:  cpu time      0.8102: real time      0.8164
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     35.9757: real time     36.3110
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.1033: real time      2.1210
    MIXING:  cpu time      0.0395: real time      0.0397
    --------------------------------------------
      LOOP:  cpu time     38.9335: real time     39.2929

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) : 0.3796576E-03  (-0.3851502E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7392093 magnetization 

 Broyden mixing:
  rms(total) = 0.17536E-02    rms(broyden)= 0.17535E-02
  rms(prec ) = 0.32361E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3204
 12.5581  4.1541  2.6681  2.3804  1.7482  1.7482  1.5413  1.5413  0.9722  0.9722
  1.0117  0.9253  0.9253  0.8295  0.8295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184772.05872913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.67618676
  PAW double counting   =     14452.43836800   -14485.79615008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1887.22537232
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90808687 eV

  energy without entropy =     -319.90808687  energy(sigma->0) =     -319.90808687


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




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


    POTLOK:  cpu time      0.8076: real time      0.8136
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     41.3794: real time     41.7686
       DOS:  cpu time      0.0122: real time      0.0123
    CHARGE:  cpu time      2.3624: real time      2.3831
    MIXING:  cpu time      0.0455: real time      0.0467
    --------------------------------------------
      LOOP:  cpu time     44.6113: real time     45.0283

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.6192944E-03  (-0.3212017E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7391114 magnetization 

 Broyden mixing:
  rms(total) = 0.15551E-02    rms(broyden)= 0.15551E-02
  rms(prec ) = 0.25603E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6213
 15.2537  6.3015  3.0462  2.5754  2.2818  1.5585  1.5585  1.4181  1.4181  1.1105
  0.9555  0.9555  0.8494  0.8494  0.9046  0.9046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184781.49381304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.68353207
  PAW double counting   =     14451.39024338   -14484.75115619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1877.79388369
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90746758 eV

  energy without entropy =     -319.90746758  energy(sigma->0) =     -319.90746758


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




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


    POTLOK:  cpu time      0.8180: real time      0.8280
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     34.8002: real time     35.1338
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1125: real time      2.1308
    MIXING:  cpu time      0.0412: real time      0.0414
    --------------------------------------------
      LOOP:  cpu time     37.7774: real time     38.1394

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) : 0.2847979E-03  (-0.7054678E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7388458 magnetization 

 Broyden mixing:
  rms(total) = 0.16698E-02    rms(broyden)= 0.16698E-02
  rms(prec ) = 0.23089E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6101
 16.4312  6.8314  3.0878  2.5769  2.2333  1.6362  1.6362  1.5391  1.3475  1.2196
  0.9601  0.9601  0.8512  0.8512  0.9088  0.9088  0.3930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184787.23016271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69380486
  PAW double counting   =     14449.51613835   -14482.88029343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1872.06427975
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90718278 eV

  energy without entropy =     -319.90718278  energy(sigma->0) =     -319.90718278


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




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


    POTLOK:  cpu time      0.8064: real time      0.8125
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     35.2859: real time     35.6206
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.0993: real time      2.1163
    MIXING:  cpu time      0.0437: real time      0.0439
    --------------------------------------------
      LOOP:  cpu time     38.2399: real time     38.5980

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) :-0.1314283E-03  (-0.7941610E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7389600 magnetization 

 Broyden mixing:
  rms(total) = 0.20848E-02    rms(broyden)= 0.20848E-02
  rms(prec ) = 0.25002E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5135
 16.6712  6.9389  3.1968  2.5850  2.2116  1.6256  1.6256  1.5822  1.2794  1.2728
  0.9650  0.9650  0.9329  0.9329  0.8461  0.8461  0.3825  0.3825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184789.56327694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69230952
  PAW double counting   =     14449.80359049   -14483.16635203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1869.73119515
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90731421 eV

  energy without entropy =     -319.90731421  energy(sigma->0) =     -319.90731421


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




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


    POTLOK:  cpu time      0.8077: real time      0.8134
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time     35.5749: real time     35.9154
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.0906: real time      2.1079
    MIXING:  cpu time      0.0462: real time      0.0467
    --------------------------------------------
      LOOP:  cpu time     38.5315: real time     38.8956

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) :-0.1021749E-03  (-0.1265509E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7391621 magnetization 

 Broyden mixing:
  rms(total) = 0.18384E-02    rms(broyden)= 0.18384E-02
  rms(prec ) = 0.22344E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6571
 18.9161  7.6847  3.1777  2.5765  2.3020  1.7810  1.7810  1.4338  1.2380  1.2380
  1.2642  0.9872  0.9872  0.9532  0.9532  0.9303  0.8479  0.8479  0.5858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184790.90344726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69180335
  PAW double counting   =     14448.71584226   -14482.07844164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1868.39078299
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90741639 eV

  energy without entropy =     -319.90741639  energy(sigma->0) =     -319.90741639


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




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


    POTLOK:  cpu time      0.8034: real time      0.8141
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time     41.7897: real time     42.1845
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.0999: real time      2.1168
    MIXING:  cpu time      0.0493: real time      0.0496
    --------------------------------------------
      LOOP:  cpu time     44.7471: real time     45.1698

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) :-0.1326421E-03  (-0.2257604E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7390990 magnetization 

 Broyden mixing:
  rms(total) = 0.10386E-02    rms(broyden)= 0.10386E-02
  rms(prec ) = 0.15213E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1573
 26.2579  9.8554  4.4346  2.6431  2.5017  2.2832  1.9381  1.4834  1.4834  1.4304
  1.0909  1.0909  0.9651  0.9651  0.8706  0.8706  0.8157  0.8157  0.6755  0.6755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184793.23922733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69281110
  PAW double counting   =     14451.45795654   -14484.82009064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1866.05660859
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90754903 eV

  energy without entropy =     -319.90754903  energy(sigma->0) =     -319.90754903


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




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


    POTLOK:  cpu time      0.8037: real time      0.8102
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     34.7839: real time     35.1163
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.0994: real time      2.1174
    MIXING:  cpu time      0.0493: real time      0.0496
    --------------------------------------------
      LOOP:  cpu time     37.7412: real time     38.0983

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) :-0.8235697E-04  (-0.5579135E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7390167 magnetization 

 Broyden mixing:
  rms(total) = 0.80995E-03    rms(broyden)= 0.80995E-03
  rms(prec ) = 0.12738E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2814
 29.6795 10.4098  5.1707  2.9901  2.5423  2.2264  1.5315  1.5315  1.5255  1.5255
  1.1844  1.1844  0.9354  0.9354  0.9512  0.8723  0.8723  0.8095  0.7040  0.7040
  0.6235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184795.43508588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69416638
  PAW double counting   =     14451.59465042   -14484.95620905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1863.86276314
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90763138 eV

  energy without entropy =     -319.90763138  energy(sigma->0) =     -319.90763138


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




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


    POTLOK:  cpu time      0.8030: real time      0.8091
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     35.5598: real time     35.8965
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1017: real time      2.1187
    MIXING:  cpu time      0.0523: real time      0.0526
    --------------------------------------------
      LOOP:  cpu time     38.5217: real time     38.8817

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) :-0.4046520E-04  (-0.8951914E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7389576 magnetization 

 Broyden mixing:
  rms(total) = 0.88525E-03    rms(broyden)= 0.88524E-03
  rms(prec ) = 0.12832E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2138
 30.6548 10.6024  5.3466  2.9965  2.5397  2.2301  1.5468  1.5468  1.5489  1.5489
  1.2043  1.2043  0.9436  0.9436  0.9315  0.8569  0.8569  0.7876  0.6899  0.6899
  0.5168  0.5168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184796.29162793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69304167
  PAW double counting   =     14452.57216322   -14485.93322521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1863.00563350
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90767185 eV

  energy without entropy =     -319.90767185  energy(sigma->0) =     -319.90767185


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




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


    POTLOK:  cpu time      0.8025: real time      0.8087
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     35.7733: real time     36.1286
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.0968: real time      2.1141
    MIXING:  cpu time      0.0542: real time      0.0545
    --------------------------------------------
      LOOP:  cpu time     38.7314: real time     39.1103

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) :-0.5216829E-04  (-0.1586116E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7389671 magnetization 

 Broyden mixing:
  rms(total) = 0.64996E-03    rms(broyden)= 0.64995E-03
  rms(prec ) = 0.11061E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3896
 34.7051 11.3660  5.7641  3.1190  2.5468  2.1992  2.0205  1.5380  1.5380  1.4721
  0.9053  0.9053  1.1306  1.1306  0.7534  0.7534  0.9202  0.9202  0.9102  0.9102
  0.9026  0.8514  0.6992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184796.67319796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69345371
  PAW double counting   =     14452.16328512   -14485.52428245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1862.62459232
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90772402 eV

  energy without entropy =     -319.90772402  energy(sigma->0) =     -319.90772402


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




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


    POTLOK:  cpu time      0.8037: real time      0.8097
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time     27.9660: real time     28.2554
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1027: real time      2.1198
    MIXING:  cpu time      0.0559: real time      0.0566
    --------------------------------------------
      LOOP:  cpu time     30.9332: real time     31.2464

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.1137633E-03  (-0.1757609E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7389533 magnetization 

 Broyden mixing:
  rms(total) = 0.53804E-03    rms(broyden)= 0.53804E-03
  rms(prec ) = 0.98534E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6270
 40.2044 11.8321  6.5056  3.3578  2.6467  2.6467  2.2688  1.5646  1.5646  1.4585
  1.4585  1.0526  1.0526  1.0941  0.8387  0.8387  0.9149  0.9149  0.8762  0.8363
  0.8363  0.7450  0.7698  0.7698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184797.69633297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69278381
  PAW double counting   =     14451.68041778   -14485.04125353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1861.60106276
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90783778 eV

  energy without entropy =     -319.90783778  energy(sigma->0) =     -319.90783778


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




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


    POTLOK:  cpu time      0.8061: real time      0.8116
    SETDIJ:  cpu time      0.0041: real time      0.0044
     EDDAV:  cpu time     33.5473: real time     33.8606
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.1097: real time      2.1274
    MIXING:  cpu time      0.0585: real time      0.0588
    --------------------------------------------
      LOOP:  cpu time     36.5261: real time     36.8632

 eigenvalue-minimisations  :  2312
 total energy-change (2. order) :-0.1458316E-03  (-0.6513621E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7389110 magnetization 

 Broyden mixing:
  rms(total) = 0.64866E-03    rms(broyden)= 0.64866E-03
  rms(prec ) = 0.97664E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6199
 42.0775 11.8526  6.7617  3.5097  2.6187  2.6187  2.3044  1.5460  1.5460  1.5691
  1.5691  1.1413  1.1413  1.1439  0.8248  0.8248  0.9423  0.9423  0.8590  0.8590
  0.8486  0.8486  0.7283  0.7283  0.6920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184799.04127221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69438348
  PAW double counting   =     14450.54854027   -14483.91030746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1860.25693758
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90798361 eV

  energy without entropy =     -319.90798361  energy(sigma->0) =     -319.90798361


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




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


    POTLOK:  cpu time      0.8133: real time      0.8190
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     34.8079: real time     35.1410
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1009: real time      2.1180
    MIXING:  cpu time      0.0599: real time      0.0602
    --------------------------------------------
      LOOP:  cpu time     37.7867: real time     38.1428

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) :-0.4961682E-04  (-0.1177751E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7389348 magnetization 

 Broyden mixing:
  rms(total) = 0.69210E-03    rms(broyden)= 0.69209E-03
  rms(prec ) = 0.96454E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7463
 44.2481 12.3297  7.4803  4.8864  3.0258  2.5374  2.2342  1.8377  1.8377  1.5358
  1.5358  1.4530  0.8419  0.8419  1.1296  1.0864  1.0864  0.9722  0.9722  0.7612
  0.7612  0.8553  0.8553  0.7915  0.7915  0.7154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184799.77810954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69436743
  PAW double counting   =     14450.71898615   -14484.08102145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1859.51986572
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90803323 eV

  energy without entropy =     -319.90803323  energy(sigma->0) =     -319.90803323


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




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


    POTLOK:  cpu time      0.8119: real time      0.8177
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     38.5892: real time     38.9674
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.0966: real time      2.1143
    MIXING:  cpu time      0.0636: real time      0.0639
    --------------------------------------------
      LOOP:  cpu time     41.5660: real time     41.9680

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) : 0.1349152E-04  (-0.1268334E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7390216 magnetization 

 Broyden mixing:
  rms(total) = 0.86638E-03    rms(broyden)= 0.86638E-03
  rms(prec ) = 0.10515E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8613
 46.7202 13.9866  8.1578  5.3161  2.9367  2.4230  2.4230  2.2521  2.2521  1.5246
  1.5246  1.4431  0.8419  0.8419  1.1492  0.9190  0.9190  0.9652  0.9652  0.9645
  0.9645  0.7608  0.7608  0.8789  0.8279  0.8279  0.7085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184801.18881866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69293663
  PAW double counting   =     14450.34653075   -14483.70817473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1858.10810363
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90801974 eV

  energy without entropy =     -319.90801974  energy(sigma->0) =     -319.90801974


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




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


    POTLOK:  cpu time      0.8076: real time      0.8136
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     34.7913: real time     35.1151
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.0905: real time      2.1168
    MIXING:  cpu time      0.0649: real time      0.0652
    --------------------------------------------
      LOOP:  cpu time     37.7590: real time     38.1155

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) : 0.1142768E-04  (-0.7410956E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7389721 magnetization 

 Broyden mixing:
  rms(total) = 0.68885E-03    rms(broyden)= 0.68885E-03
  rms(prec ) = 0.88429E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8332
 47.8840 14.5562  8.7823  5.3591  2.9903  2.4458  2.4138  2.4138  1.9647  1.4888
  1.4888  1.5141  0.8685  0.8685  1.1200  1.1200  0.8327  0.8327  1.0361  0.9516
  0.9516  0.9238  0.8506  0.8506  0.7507  0.7507  0.7133  0.6060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184801.65106997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69324539
  PAW double counting   =     14451.07560172   -14484.43708264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1857.64631271
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90800831 eV

  energy without entropy =     -319.90800831  energy(sigma->0) =     -319.90800831


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




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


    POTLOK:  cpu time      0.8086: real time      0.8147
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     32.8902: real time     33.2092
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.0934: real time      2.1115
    MIXING:  cpu time      0.0682: real time      0.0686
    --------------------------------------------
      LOOP:  cpu time     35.8659: real time     36.2093

 eigenvalue-minimisations  :  2264
 total energy-change (2. order) : 0.6475828E-05  (-0.4038143E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7389706 magnetization 

 Broyden mixing:
  rms(total) = 0.47784E-03    rms(broyden)= 0.47784E-03
  rms(prec ) = 0.71719E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7783
 48.3020 14.6106  9.1203  5.4000  2.9715  2.5397  2.2768  2.1479  2.1479  1.5067
  1.5067  1.4418  1.0291  1.0291  1.2322  1.1529  1.1529  0.8240  0.8240  0.9513
  0.9513  0.7539  0.7539  0.8995  0.8745  0.8745  0.7965  0.7965  0.7036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184801.81028873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69339570
  PAW double counting   =     14451.12554153   -14484.48690597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1857.48735427
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90800183 eV

  energy without entropy =     -319.90800183  energy(sigma->0) =     -319.90800183


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




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


    POTLOK:  cpu time      0.8070: real time      0.8127
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     31.4890: real time     31.7795
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.0984: real time      2.1148
    MIXING:  cpu time      0.0719: real time      0.0726
    --------------------------------------------
      LOOP:  cpu time     34.4709: real time     34.7843

 eigenvalue-minimisations  :  2072
 total energy-change (2. order) :-0.1755140E-04  (-0.2853978E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7389795 magnetization 

 Broyden mixing:
  rms(total) = 0.33411E-03    rms(broyden)= 0.33411E-03
  rms(prec ) = 0.59200E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9454
 51.0916 16.4020 10.2109  5.8938  3.3326  2.6682  2.6359  2.1405  2.1405  1.4278
  1.4278  1.4646  1.4646  1.3896  1.3896  1.1954  1.0279  1.0279  0.8580  0.8580
  0.9505  0.9505  0.7497  0.7497  0.8990  0.8990  0.8319  0.8319  0.7523  0.7012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184802.56912556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69352060
  PAW double counting   =     14451.22312419   -14484.58494651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1856.72820200
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90801939 eV

  energy without entropy =     -319.90801939  energy(sigma->0) =     -319.90801939


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




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


    POTLOK:  cpu time      0.7994: real time      0.8048
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     33.0910: real time     33.4027
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.0981: real time      2.1157
    MIXING:  cpu time      0.0730: real time      0.0734
    --------------------------------------------
      LOOP:  cpu time     36.0663: real time     36.4015

 eigenvalue-minimisations  :  2296
 total energy-change (2. order) :-0.2763053E-04  (-0.3788599E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7389577 magnetization 

 Broyden mixing:
  rms(total) = 0.79904E-03    rms(broyden)= 0.79904E-03
  rms(prec ) = 0.89441E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8321
 50.7612 16.5973 10.2676  5.9811  3.3877  2.7416  2.4507  2.1922  2.1922  1.4565
  1.4565  1.4389  1.4389  1.3946  1.3946  0.9674  0.9674  1.1481  0.8682  0.8682
  0.9527  0.9527  0.7436  0.7436  0.8861  0.8527  0.8527  0.8257  0.6908  0.6619
  0.6619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184803.81689045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69455224
  PAW double counting   =     14451.55165284   -14484.91330108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1855.48167045
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90804702 eV

  energy without entropy =     -319.90804702  energy(sigma->0) =     -319.90804702


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




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


    POTLOK:  cpu time      0.7979: real time      0.8040
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     35.1221: real time     35.4521
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.1005: real time      2.1179
    MIXING:  cpu time      0.0774: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time     38.1025: real time     38.4566

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) :-0.7668363E-05  (-0.1888317E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7389169 magnetization 

 Broyden mixing:
  rms(total) = 0.10555E-02    rms(broyden)= 0.10555E-02
  rms(prec ) = 0.11292E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7412
 50.5398 16.7731 10.2518  6.0695  3.3956  2.8005  2.4646  2.1317  2.1317  1.6069
  1.6069  1.4376  1.4376  1.4058  1.0780  1.0780  0.8360  0.8360  1.1729  1.1541
  0.9573  0.9573  0.7558  0.7558  0.9261  0.8559  0.8559  0.7876  0.7876  0.7979
  0.6977  0.3763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184803.94736567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69495376
  PAW double counting   =     14451.48388762   -14484.84566431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1855.35147598
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90805468 eV

  energy without entropy =     -319.90805468  energy(sigma->0) =     -319.90805468


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




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


    POTLOK:  cpu time      0.7999: real time      0.8056
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     27.8112: real time     28.0777
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1022: real time      2.1203
    MIXING:  cpu time      0.0790: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time     30.7970: real time     31.0877

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1894099E-04  (-0.7836565E-07)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7389139 magnetization 

 Broyden mixing:
  rms(total) = 0.92740E-03    rms(broyden)= 0.92740E-03
  rms(prec ) = 0.99768E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9275
 51.5293 18.8353 11.2107  7.3474  4.6454  3.0181  3.0181  2.3185  2.3185  2.0238
  2.0238  1.4530  1.4530  1.5311  1.0691  1.0691  0.8533  0.8533  1.1503  1.0587
  1.0587  0.9693  0.9693  0.9915  0.8514  0.8514  0.8519  0.8519  0.7516  0.7516
  0.7378  0.7095  0.4820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184804.26679142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69465998
  PAW double counting   =     14451.47985679   -14484.84155304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1855.03185583
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90807363 eV

  energy without entropy =     -319.90807363  energy(sigma->0) =     -319.90807363


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




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


    POTLOK:  cpu time      0.8038: real time      0.8099
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time     40.5041: real time     40.8993
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.0983: real time      2.1153
    MIXING:  cpu time      0.0846: real time      0.0851
    --------------------------------------------
      LOOP:  cpu time     43.4959: real time     43.9146

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.2824687E-04  (-0.1072975E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7389405 magnetization 

 Broyden mixing:
  rms(total) = 0.12944E-02    rms(broyden)= 0.12944E-02
  rms(prec ) = 0.13203E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8230
 51.5627 18.9993 11.2557  7.3213  4.7211  2.9338  2.7269  2.2161  2.2161  2.1086
  2.1086  1.4521  1.4521  1.5602  1.0509  1.0509  0.8577  0.8577  1.1291  1.1291
  1.0875  0.9618  0.9618  0.9588  0.8614  0.8614  0.7731  0.7731  0.6914  0.7248
  0.7248  0.7223  0.7223  0.4465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184806.02456095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69376990
  PAW double counting   =     14451.12667015   -14484.48777951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1853.27381135
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90810187 eV

  energy without entropy =     -319.90810187  energy(sigma->0) =     -319.90810187


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




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


    POTLOK:  cpu time      0.8023: real time      0.8080
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     34.6069: real time     34.9467
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.0887: real time      2.1062
    MIXING:  cpu time      0.0857: real time      0.0862
    --------------------------------------------
      LOOP:  cpu time     37.5885: real time     37.9520

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) :-0.1707811E-05  (-0.1962093E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7389409 magnetization 

 Broyden mixing:
  rms(total) = 0.15106E-02    rms(broyden)= 0.15106E-02
  rms(prec ) = 0.15360E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7185
 51.2780 19.1421 11.3100  7.4010  4.7346  3.0349  2.6748  2.2531  2.1642  2.1642
  2.0705  1.4499  1.4499  1.5838  1.0418  1.0418  0.8594  0.8594  1.1057  1.1057
  1.0397  1.0397  0.9689  0.9689  0.8588  0.8588  0.7563  0.7563  0.7359  0.7359
  0.6990  0.6789  0.6789  0.1787  0.4673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184806.04153635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69391378
  PAW double counting   =     14451.13920720   -14484.50032362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1853.25697449
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90810358 eV

  energy without entropy =     -319.90810358  energy(sigma->0) =     -319.90810358


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




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


    POTLOK:  cpu time      0.8010: real time      0.8069
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     26.5099: real time     26.7706
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.0984: real time      2.1160
    MIXING:  cpu time      0.0870: real time      0.0881
    --------------------------------------------
      LOOP:  cpu time     29.5010: real time     29.7864

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1635122E-05  (-0.8099878E-07)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7389383 magnetization 

 Broyden mixing:
  rms(total) = 0.13505E-02    rms(broyden)= 0.13505E-02
  rms(prec ) = 0.13764E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6510
 51.4010 19.2437 11.3754  7.4537  4.8076  3.0372  2.6429  2.1942  2.1942  2.2356
  2.0868  1.4479  1.4479  1.5404  0.5728  0.5728  1.0328  1.0328  0.8585  0.8585
  1.1284  1.0855  1.0855  1.0170  0.9630  0.9630  0.8548  0.8548  0.7522  0.7522
  0.7822  0.7822  0.7183  0.7183  0.4105  0.5324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184806.07014905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69391134
  PAW double counting   =     14451.17798801   -14484.53908793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1853.22837748
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90810522 eV

  energy without entropy =     -319.90810522  energy(sigma->0) =     -319.90810522


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




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


    POTLOK:  cpu time      0.8001: real time      0.8071
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     26.5288: real time     26.7858
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.0943: real time      2.1121
    MIXING:  cpu time      0.0938: real time      0.0943
    --------------------------------------------
      LOOP:  cpu time     29.5217: real time     29.8040

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.1336255E-05  (-0.9526670E-07)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7389366 magnetization 

 Broyden mixing:
  rms(total) = 0.11392E-02    rms(broyden)= 0.11392E-02
  rms(prec ) = 0.11664E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6560
 51.6789 19.8977 11.5720  7.8127  5.1142  3.1603  2.5803  2.2874  2.2874  2.1425
  2.1425  1.2431  1.2431  1.4593  1.4593  1.4455  1.2276  1.0425  1.0425  1.1016
  1.1016  0.8537  0.8537  0.9555  0.9555  0.9795  0.7528  0.7528  0.8703  0.8119
  0.8119  0.7244  0.7244  0.7222  0.4294  0.5164  0.5164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184806.08948323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69391169
  PAW double counting   =     14451.24477738   -14484.60584999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1853.20907229
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90810655 eV

  energy without entropy =     -319.90810655  energy(sigma->0) =     -319.90810655


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




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


    POTLOK:  cpu time      0.8004: real time      0.8061
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     39.2405: real time     39.6060
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.0998: real time      2.1164
    MIXING:  cpu time      0.0965: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time     42.2421: real time     42.6309

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) :-0.2497461E-04  (-0.1121242E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7389285 magnetization 

 Broyden mixing:
  rms(total) = 0.52960E-03    rms(broyden)= 0.52960E-03
  rms(prec ) = 0.56802E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6527
 52.4299 20.5370 11.6240  8.2123  5.2383  3.2680  2.6159  2.3176  2.3176  2.1178
  2.1178  1.6189  1.6189  1.4783  1.4783  1.3745  1.2976  1.0403  1.0403  1.0825
  1.0825  0.8521  0.8521  0.9564  0.9564  0.9886  0.7516  0.7516  0.8787  0.8164
  0.8164  0.7651  0.7651  0.7038  0.5853  0.5853  0.3848  0.4847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184806.36270097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69384757
  PAW double counting   =     14451.32424333   -14484.68528591
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1852.93584544
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90813153 eV

  energy without entropy =     -319.90813153  energy(sigma->0) =     -319.90813153


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




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


    POTLOK:  cpu time      0.7964: real time      0.8018
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     39.9133: real time     40.2875
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1019: real time      2.1208
    MIXING:  cpu time      0.1023: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time     42.9187: real time     43.3181

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) :-0.3492761E-04  (-0.2194053E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7389049 magnetization 

 Broyden mixing:
  rms(total) = 0.12769E-02    rms(broyden)= 0.12769E-02
  rms(prec ) = 0.12975E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6283
 52.7262 21.0830 11.9967  8.4429  5.2888  3.3340  2.6401  2.2459  2.2459  2.1670
  2.1670  1.7353  1.7353  1.4825  1.4825  1.4621  1.0152  1.0152  1.1482  1.1052
  1.1052  0.7764  0.7764  0.8566  0.8566  1.0843  0.9587  0.9587  0.8811  0.8271
  0.8271  0.7480  0.7480  0.7562  0.7562  0.7027  0.4257  0.4695  0.4695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184806.67083332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69423495
  PAW double counting   =     14451.33467909   -14484.69575668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1852.62810038
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90816645 eV

  energy without entropy =     -319.90816645  energy(sigma->0) =     -319.90816645


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




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


    POTLOK:  cpu time      0.7915: real time      0.7972
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     35.2995: real time     35.7961
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1013: real time      2.1177
    MIXING:  cpu time      0.1047: real time      0.1060
    --------------------------------------------
      LOOP:  cpu time     38.3015: real time     38.8217

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) :-0.2535828E-04  (-0.7179255E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7389058 magnetization 

 Broyden mixing:
  rms(total) = 0.18796E-02    rms(broyden)= 0.18796E-02
  rms(prec ) = 0.18974E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6136
 53.0452 21.9384 12.3591  8.7362  5.4160  3.3239  2.6002  1.8444  1.8444  2.3298
  2.2639  2.0359  2.0359  1.4903  1.4903  1.3949  1.0190  1.0190  1.1961  1.1283
  1.1283  0.9758  0.9758  0.8585  0.8585  1.0816  0.9455  0.9455  0.8911  0.8504
  0.8504  0.7455  0.7455  0.7560  0.7560  0.6899  0.3976  0.5418  0.5418  0.4989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184806.86031844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69415945
  PAW double counting   =     14451.34897162   -14484.70990847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1852.43870587
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90819181 eV

  energy without entropy =     -319.90819181  energy(sigma->0) =     -319.90819181


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




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


    POTLOK:  cpu time      0.7921: real time      0.7978
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     27.3280: real time     27.5840
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.0895: real time      2.1076
    MIXING:  cpu time      0.1084: real time      0.1095
    --------------------------------------------
      LOOP:  cpu time     30.3229: real time     30.6037

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6990609E-05  (-0.1529896E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7389037 magnetization 

 Broyden mixing:
  rms(total) = 0.15795E-02    rms(broyden)= 0.15795E-02
  rms(prec ) = 0.15951E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7547
 53.1721 25.9474 13.5568  9.6888  5.8052  3.5653  2.7399  2.5384  2.5384  2.3920
  2.0513  1.6811  1.6811  1.5793  1.5793  1.4499  1.4499  1.5173  1.0618  1.0618
  1.0986  1.0986  0.8536  0.8536  0.7623  0.7623  0.9607  0.9607  0.9400  0.9400
  0.8918  0.7517  0.7517  0.8187  0.8187  0.7281  0.7281  0.7064  0.4073  0.5266
  0.5266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184807.01748506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69463494
  PAW double counting   =     14451.18319564   -14484.54436116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1852.28179304
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90819880 eV

  energy without entropy =     -319.90819880  energy(sigma->0) =     -319.90819880


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




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


    POTLOK:  cpu time      0.8048: real time      0.8107
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     34.1364: real time     34.4670
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.0984: real time      2.1150
    MIXING:  cpu time      0.1125: real time      0.1136
    --------------------------------------------
      LOOP:  cpu time     37.1572: real time     37.5114

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) :-0.2628421E-04  (-0.1247094E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7389013 magnetization 

 Broyden mixing:
  rms(total) = 0.98637E-03    rms(broyden)= 0.98637E-03
  rms(prec ) = 0.99829E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7629
 52.9288 28.6514 14.2219  9.9159  5.8802  3.6261  2.7131  2.6146  2.2116  2.2116
  1.7440  1.7440  1.8138  1.8138  1.6733  1.6733  1.4710  1.4710  0.8886  0.8886
  1.1260  1.1260  0.9812  0.9812  0.8570  0.8570  0.9580  0.9580  1.0016  0.7487
  0.7487  0.8785  0.8785  0.8208  0.8208  0.7882  0.7071  0.6018  0.6018  0.4055
  0.5196  0.5196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184807.30917448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69498449
  PAW double counting   =     14451.07849310   -14484.43985259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1851.99028550
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90822509 eV

  energy without entropy =     -319.90822509  energy(sigma->0) =     -319.90822509


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




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


    POTLOK:  cpu time      0.8070: real time      0.8125
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     28.3273: real time     28.6318
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.1006: real time      2.1181
    MIXING:  cpu time      0.1162: real time      0.1170
    --------------------------------------------
      LOOP:  cpu time     31.3556: real time     31.6840

 eigenvalue-minimisations  :  1836
 total energy-change (2. order) :-0.1795855E-05  (-0.2549715E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7389160 magnetization 

 Broyden mixing:
  rms(total) = 0.76712E-03    rms(broyden)= 0.76712E-03
  rms(prec ) = 0.77947E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7577
 52.4466 30.7957 14.5672 10.0819  5.9595  3.8019  2.9620  2.4741  2.2971  2.2971
  1.8521  1.8521  1.8981  1.5306  1.5306  1.5322  1.5322  1.5207  0.9899  0.9899
  1.0975  1.0975  1.1225  0.8512  0.8512  0.9742  0.9742  0.9446  0.9446  0.8807
  0.8807  0.8159  0.8159  0.7611  0.7611  0.7063  0.7047  0.7047  0.6644  0.6644
  0.5223  0.5223  0.4067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184807.37022941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69483336
  PAW double counting   =     14451.00140726   -14484.36289054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1851.92895745
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90822688 eV

  energy without entropy =     -319.90822688  energy(sigma->0) =     -319.90822688


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




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


    POTLOK:  cpu time      0.8106: real time      0.8166
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     26.0044: real time     26.2730
       DOS:  cpu time      0.0003: real time      0.0004
    CHARGE:  cpu time      2.0969: real time      2.1139
    MIXING:  cpu time      0.1209: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time     29.0376: real time     29.3303

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3062545E-05  (-0.4657190E-07)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7389178 magnetization 

 Broyden mixing:
  rms(total) = 0.63491E-03    rms(broyden)= 0.63491E-03
  rms(prec ) = 0.64740E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8854
 52.4287 35.8997 15.3955 10.2549  6.2052  4.5266  3.0276  2.1850  2.1850  2.4810
  2.3835  2.3835  2.1296  1.4791  1.4791  1.3034  1.3034  1.4641  1.4641  1.4021
  1.0808  1.0808  1.1343  0.8464  0.8464  0.8070  0.8070  1.0007  1.0007  0.9477
  0.9477  0.8834  0.8834  0.8274  0.8274  0.7503  0.7503  0.7722  0.7013  0.6188
  0.6188  0.4064  0.5186  0.5186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184807.40606708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69489603
  PAW double counting   =     14450.99842334   -14484.35990387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1851.89318826
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90822995 eV

  energy without entropy =     -319.90822995  energy(sigma->0) =     -319.90822995


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




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


    POTLOK:  cpu time      0.8052: real time      0.8109
    SETDIJ:  cpu time      0.0042: real time      0.0043
     EDDAV:  cpu time     38.6045: real time     38.9825
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.0994: real time      2.1203
    MIXING:  cpu time      0.1122: real time      0.1129
    --------------------------------------------
      LOOP:  cpu time     41.6261: real time     42.0316

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) :-0.9147954E-05  (-0.9219161E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7389429 magnetization 

 Broyden mixing:
  rms(total) = 0.43535E-03    rms(broyden)= 0.43534E-03
  rms(prec ) = 0.44770E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.3153
 53.3926 39.2813 15.7967 10.4743  6.4862  4.7907  2.3311  2.3311  2.9769  2.6609
  2.3730  2.3730  2.0832  1.4437  1.4437  1.4578  1.4578  1.4562  1.4562  1.0660
  1.0660  0.8097  0.8097  1.0612  1.0612  0.8934  0.8934  0.4091  0.7345  0.7345
  0.5266  0.5266  0.6423  0.6423  0.8407  0.8407  0.7589  0.7589  0.7535  0.7155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184807.56241728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69466292
  PAW double counting   =     14451.02000993   -14484.38148408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1851.73662048
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90823909 eV

  energy without entropy =     -319.90823909  energy(sigma->0) =     -319.90823909


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




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


    POTLOK:  cpu time      0.8039: real time      0.8110
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     33.6537: real time     33.9790
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.0995: real time      2.1167
    MIXING:  cpu time      0.1109: real time      0.1115
    --------------------------------------------
      LOOP:  cpu time     36.6726: real time     37.0229

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) :-0.1614890E-05  (-0.4862467E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7389292 magnetization 

 Broyden mixing:
  rms(total) = 0.60146E-03    rms(broyden)= 0.60146E-03
  rms(prec ) = 0.61037E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.3558
 51.5545 45.0969 16.1795 10.6540  6.6729  4.9920  3.1014  2.2344  2.2344  2.6705
  2.4644  2.3144  1.8989  1.4648  1.4648  1.4052  1.4052  1.4690  1.4690  1.0605
  1.0605  1.3492  0.8293  0.8293  1.0934  1.0934  0.7982  0.7982  0.4078  0.5145
  0.5145  0.7363  0.7363  0.6321  0.6321  0.8198  0.8198  0.7059  0.8236  0.7928
  0.7928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184807.60186536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69451643
  PAW double counting   =     14451.09710537   -14484.45861399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1851.69699304
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90824071 eV

  energy without entropy =     -319.90824071  energy(sigma->0) =     -319.90824071


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




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


    POTLOK:  cpu time      0.8033: real time      0.8093
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     26.2104: real time     26.4589
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1022: real time      2.1201
    MIXING:  cpu time      0.1131: real time      0.1140
    --------------------------------------------
      LOOP:  cpu time     29.2337: real time     29.5070

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1819084E-05  (-0.7072788E-07)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7389454 magnetization 

 Broyden mixing:
  rms(total) = 0.84452E-03    rms(broyden)= 0.84452E-03
  rms(prec ) = 0.85272E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.3367
 51.8242 46.5448 16.3170 10.7396  6.8397  5.0125  3.1367  2.1665  2.1665  2.7317
  2.4200  2.3747  1.7321  1.7321  1.8371  1.5379  1.5379  1.3153  1.3153  1.1376
  1.1376  1.3649  0.8502  0.8502  0.9115  0.9115  1.0909  1.0909  0.4089  0.5101
  0.5101  0.6743  0.6743  0.6769  0.6769  0.8979  0.8132  0.8132  0.7701  0.7701
  0.6212  0.6964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184807.67363879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69425333
  PAW double counting   =     14451.06680848   -14484.42824902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1851.62502641
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90824253 eV

  energy without entropy =     -319.90824253  energy(sigma->0) =     -319.90824253


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




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


    POTLOK:  cpu time      0.7969: real time      0.8028
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     26.5855: real time     26.8377
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time     27.3871: real time     27.6452

 eigenvalue-minimisations  :  1668
 total energy-change (2. order) :-0.1301669E-07  (-0.1579125E-07)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7389454 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184807.73433849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69421817
  PAW double counting   =     14451.02480429   -14484.38621345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1851.56432295
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90824254 eV

  energy without entropy =     -319.90824254  energy(sigma->0) =     -319.90824254


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -58.8460       2 -58.8536       3 -58.8460       4 -58.8554       5 -58.8579
       6 -58.8579       7 -58.8579       8 -58.8554       9 -58.8579      10 -58.8554
      11 -58.8460      12 -58.8536      13 -58.8536      14 -58.8554      15 -58.8536
      16 -58.8460      17 -42.5270      18 -42.5384      19 -42.5270      20 -42.5283
      21 -42.5256      22 -42.5384      23 -42.5256      24 -42.5283      25 -42.5283
      26 -42.5384      27 -42.5256      28 -42.5270      29 -42.5270      30 -42.5256
      31 -42.5384      32 -42.5283      33 -72.4440      34 -72.4484      35 -72.4440
      36 -72.4484      37 -72.4457      38 -72.4484      39 -72.4484      40 -72.4484
      41 -72.4484      42 -72.4457      43 -72.4457      44 -72.4440      45 -72.4440
      46 -72.4484      47 -72.4457      48 -72.4484
 
 
 
 E-fermi :  -6.8134     XC(G=0):  -2.9595     alpha+bet : -2.0126

 Fermi energy:        -6.8133622406

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.7573      2.00000
      2     -21.7410      2.00000
      3     -21.7186      2.00000
      4     -21.6913      2.00000
      5     -21.6630      2.00000
      6     -21.6374      2.00000
      7     -21.6168      2.00000
      8     -21.6054      2.00000
      9     -21.5981      2.00000
     10     -21.5871      2.00000
     11     -21.5728      2.00000
     12     -21.5555      2.00000
     13     -21.5378      2.00000
     14     -21.5223      2.00000
     15     -21.5098      2.00000
     16     -21.5040      2.00000
     17     -12.7685      2.00000
     18     -12.7631      2.00000
     19     -12.7552      2.00000
     20     -12.7429      2.00000
     21     -12.7262      2.00000
     22     -12.7144      2.00000
     23     -12.7120      2.00000
     24     -12.7093      2.00000
     25     -12.7071      2.00000
     26     -12.7044      2.00000
     27     -12.6970      2.00000
     28     -12.6885      2.00000
     29     -12.6881      2.00000
     30     -12.6790      2.00000
     31     -12.6764      2.00000
     32     -12.6738      2.00000
     33      -8.8229      2.00000
     34      -8.8220      2.00000
     35      -8.8061      2.00000
     36      -8.7862      2.00000
     37      -8.7518      2.00000
     38      -8.7209      2.00000
     39      -8.7195      2.00000
     40      -8.7132      2.00000
     41      -8.6783      2.00000
     42      -8.6782      2.00000
     43      -8.6768      2.00000
     44      -8.6526      2.00000
     45      -8.6344      2.00000
     46      -8.6185      2.00000
     47      -8.5826      2.00000
     48      -8.5634      2.00000
     49      -8.5020      2.00000
     50      -8.4582      2.00000
     51      -8.4310      2.00000
     52      -8.3941      2.00000
     53      -8.3173      2.00000
     54      -8.2616      2.00000
     55      -8.2420      2.00000
     56      -8.2290      2.00000
     57      -8.1893      2.00000
     58      -8.1866      2.00000
     59      -8.0470      2.00000
     60      -7.8224      2.00000
     61      -7.8060      2.00000
     62      -7.7884      2.00000
     63      -7.6894      2.00000
     64      -7.5620      2.00000
     65      -7.5345      2.00000
     66      -7.3636      2.00000
     67      -7.3401      2.00000
     68      -7.2065      2.00000
     69      -7.1649      2.00000
     70      -7.0825      2.00000
     71      -7.0624      2.00000
     72      -7.0052      2.00000
     73      -6.9876      2.00000
     74      -6.9873      2.00000
     75      -6.9839      2.00000
     76      -6.9816      2.00000
     77      -6.9798      2.00000
     78      -6.9775      2.00000
     79      -6.9729      2.00000
     80      -6.9725      2.00000
     81       0.0467      0.00000
     82       0.0805      0.00000
     83       0.0946      0.00000
     84       0.1660      0.00000
     85       0.2275      0.00000
     86       0.2519      0.00000
     87       0.3356      0.00000
     88       0.3539      0.00000
     89       0.3888      0.00000
     90       0.3900      0.00000
     91       0.4562      0.00000
     92       0.7476      0.00000
     93       0.8263      0.00000
     94       0.8274      0.00000
     95       0.8879      0.00000
     96       1.0271      0.00000
     97       1.0732      0.00000
     98       1.1958      0.00000
     99       1.3281      0.00000
    100       1.3966      0.00000
    101       1.4369      0.00000
    102       1.5189      0.00000
    103       1.5870      0.00000
    104       1.6486      0.00000
    105       1.6727      0.00000
    106       1.7545      0.00000
    107       1.8451      0.00000
    108       1.8710      0.00000

 k-point     2 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.7426      2.00000
      2     -21.7267      2.00000
      3     -21.7050      2.00000
      4     -21.6785      2.00000
      5     -21.6511      2.00000
      6     -21.6264      2.00000
      7     -21.6139      2.00000
      8     -21.6064      2.00000
      9     -21.6023      2.00000
     10     -21.5955      2.00000
     11     -21.5871      2.00000
     12     -21.5686      2.00000
     13     -21.5498      2.00000
     14     -21.5331      2.00000
     15     -21.5198      2.00000
     16     -21.5133      2.00000
     17     -12.7685      2.00000
     18     -12.7621      2.00000
     19     -12.7539      2.00000
     20     -12.7420      2.00000
     21     -12.7275      2.00000
     22     -12.7266      2.00000
     23     -12.7213      2.00000
     24     -12.7145      2.00000
     25     -12.7092      2.00000
     26     -12.7072      2.00000
     27     -12.7004      2.00000
     28     -12.6941      2.00000
     29     -12.6921      2.00000
     30     -12.6878      2.00000
     31     -12.6844      2.00000
     32     -12.6811      2.00000
     33      -8.8812      2.00000
     34      -8.8494      2.00000
     35      -8.8166      2.00000
     36      -8.8049      2.00000
     37      -8.7821      2.00000
     38      -8.7604      2.00000
     39      -8.7563      2.00000
     40      -8.7343      2.00000
     41      -8.7280      2.00000
     42      -8.7230      2.00000
     43      -8.7199      2.00000
     44      -8.6903      2.00000
     45      -8.6707      2.00000
     46      -8.6425      2.00000
     47      -8.6131      2.00000
     48      -8.5928      2.00000
     49      -8.3992      2.00000
     50      -8.2849      2.00000
     51      -8.2537      2.00000
     52      -8.2330      2.00000
     53      -8.2051      2.00000
     54      -8.1616      2.00000
     55      -8.1431      2.00000
     56      -8.0978      2.00000
     57      -8.0570      2.00000
     58      -8.0204      2.00000
     59      -8.0083      2.00000
     60      -7.8288      2.00000
     61      -7.7868      2.00000
     62      -7.7829      2.00000
     63      -7.7144      2.00000
     64      -7.5595      2.00000
     65      -7.5447      2.00000
     66      -7.3807      2.00000
     67      -7.3321      2.00000
     68      -7.2163      2.00000
     69      -7.1830      2.00000
     70      -7.1312      2.00000
     71      -7.1233      2.00000
     72      -7.1053      2.00000
     73      -7.0866      2.00000
     74      -7.0849      2.00000
     75      -7.0709      2.00000
     76      -7.0576      2.00000
     77      -7.0447      2.00000
     78      -7.0381      2.00000
     79      -7.0185      2.00000
     80      -7.0059      2.00000
     81       0.1274      0.00000
     82       0.2003      0.00000
     83       0.2456      0.00000
     84       0.2702      0.00000
     85       0.3129      0.00000
     86       0.3934      0.00000
     87       0.4089      0.00000
     88       0.4702      0.00000
     89       0.4728      0.00000
     90       0.4918      0.00000
     91       0.5134      0.00000
     92       0.7650      0.00000
     93       0.7728      0.00000
     94       0.8364      0.00000
     95       0.9118      0.00000
     96       1.0431      0.00000
     97       1.0835      0.00000
     98       1.2329      0.00000
     99       1.3840      0.00000
    100       1.4043      0.00000
    101       1.5101      0.00000
    102       1.6114      0.00000
    103       1.6142      0.00000
    104       1.6782      0.00000
    105       1.7249      0.00000
    106       1.7297      0.00000
    107       1.7474      0.00000
    108       1.7778      0.00000

 k-point     3 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -21.7036      2.00000
      2     -21.6889      2.00000
      3     -21.6691      2.00000
      4     -21.6546      2.00000
      5     -21.6449      2.00000
      6     -21.6415      2.00000
      7     -21.6241      2.00000
      8     -21.6199      2.00000
      9     -21.6029      2.00000
     10     -21.5975      2.00000
     11     -21.5812      2.00000
     12     -21.5794      2.00000
     13     -21.5698      2.00000
     14     -21.5618      2.00000
     15     -21.5462      2.00000
     16     -21.5383      2.00000
     17     -12.7639      2.00000
     18     -12.7561      2.00000
     19     -12.7488      2.00000
     20     -12.7469      2.00000
     21     -12.7408      2.00000
     22     -12.7359      2.00000
     23     -12.7315      2.00000
     24     -12.7238      2.00000
     25     -12.7211      2.00000
     26     -12.7117      2.00000
     27     -12.7110      2.00000
     28     -12.7045      2.00000
     29     -12.6987      2.00000
     30     -12.6984      2.00000
     31     -12.6960      2.00000
     32     -12.6906      2.00000
     33      -8.8896      2.00000
     34      -8.8546      2.00000
     35      -8.8333      2.00000
     36      -8.8143      2.00000
     37      -8.8067      2.00000
     38      -8.7955      2.00000
     39      -8.7865      2.00000
     40      -8.7700      2.00000
     41      -8.7635      2.00000
     42      -8.7530      2.00000
     43      -8.7408      2.00000
     44      -8.7377      2.00000
     45      -8.7268      2.00000
     46      -8.7081      2.00000
     47      -8.6821      2.00000
     48      -8.6637      2.00000
     49      -8.3009      2.00000
     50      -8.1778      2.00000
     51      -8.1478      2.00000
     52      -8.0414      2.00000
     53      -7.9451      2.00000
     54      -7.8937      2.00000
     55      -7.8660      2.00000
     56      -7.8573      2.00000
     57      -7.8233      2.00000
     58      -7.7700      2.00000
     59      -7.7206      2.00000
     60      -7.7128      2.00000
     61      -7.6738      2.00000
     62      -7.6430      2.00000
     63      -7.5925      2.00000
     64      -7.5679      2.00000
     65      -7.5191      2.00000
     66      -7.4754      2.00000
     67      -7.4385      2.00000
     68      -7.4257      2.00000
     69      -7.4142      2.00000
     70      -7.3839      2.00000
     71      -7.3454      2.00000
     72      -7.3098      2.00000
     73      -7.2810      2.00000
     74      -7.2720      2.00000
     75      -7.2622      2.00000
     76      -7.2437      2.00000
     77      -7.1180      2.00000
     78      -7.0999      2.00000
     79      -7.0187      2.00000
     80      -7.0102      2.00000
     81       0.2523      0.00000
     82       0.3826      0.00000
     83       0.3957      0.00000
     84       0.5050      0.00000
     85       0.5815      0.00000
     86       0.6095      0.00000
     87       0.6425      0.00000
     88       0.6527      0.00000
     89       0.7038      0.00000
     90       0.7812      0.00000
     91       0.8234      0.00000
     92       0.8429      0.00000
     93       0.8731      0.00000
     94       0.9635      0.00000
     95       1.0447      0.00000
     96       1.0463      0.00000
     97       1.1140      0.00000
     98       1.1564      0.00000
     99       1.2364      0.00000
    100       1.2660      0.00000
    101       1.2997      0.00000
    102       1.3093      0.00000
    103       1.3415      0.00000
    104       1.3886      0.00000
    105       1.4327      0.00000
    106       1.4590      0.00000
    107       1.4921      0.00000
    108       1.5244      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.7160      2.00000
      2     -21.7017      2.00000
      3     -21.6824      2.00000
      4     -21.6589      2.00000
      5     -21.6347      2.00000
      6     -21.6130      2.00000
      7     -21.5956      2.00000
      8     -21.5865      2.00000
      9     -21.5807      2.00000
     10     -21.5718      2.00000
     11     -21.5606      2.00000
     12     -21.5472      2.00000
     13     -21.5336      2.00000
     14     -21.5220      2.00000
     15     -21.5127      2.00000
     16     -21.5091      2.00000
     17     -13.0113      2.00000
     18     -13.0075      2.00000
     19     -13.0019      2.00000
     20     -12.9924      2.00000
     21     -12.9917      2.00000
     22     -12.9884      2.00000
     23     -12.9839      2.00000
     24     -12.9787      2.00000
     25     -12.9765      2.00000
     26     -12.9659      2.00000
     27     -12.9624      2.00000
     28     -12.9537      2.00000
     29     -12.9461      2.00000
     30     -12.9416      2.00000
     31     -12.9356      2.00000
     32     -12.9344      2.00000
     33      -8.3711      2.00000
     34      -8.3710      2.00000
     35      -8.3694      2.00000
     36      -8.3608      2.00000
     37      -8.3514      2.00000
     38      -8.3444      2.00000
     39      -8.3393      2.00000
     40      -8.3296      2.00000
     41      -8.3184      2.00000
     42      -8.3137      2.00000
     43      -8.2914      2.00000
     44      -8.2668      2.00000
     45      -8.2519      2.00000
     46      -8.2453      2.00000
     47      -8.2247      2.00000
     48      -8.2165      2.00000
     49      -8.2164      2.00000
     50      -8.1823      2.00000
     51      -8.1750      2.00000
     52      -8.1670      2.00000
     53      -8.1499      2.00000
     54      -8.0979      2.00000
     55      -8.0878      2.00000
     56      -8.0510      2.00000
     57      -8.0477      2.00000
     58      -8.0438      2.00000
     59      -7.8874      2.00000
     60      -7.7226      2.00000
     61      -7.6941      2.00000
     62      -7.6934      2.00000
     63      -7.6104      2.00000
     64      -7.4974      2.00000
     65      -7.4860      2.00000
     66      -7.3560      2.00000
     67      -7.3213      2.00000
     68      -7.2443      2.00000
     69      -7.1844      2.00000
     70      -7.1625      2.00000
     71      -7.1156      2.00000
     72      -7.1010      2.00000
     73      -7.0988      2.00000
     74      -7.0934      2.00000
     75      -7.0874      2.00000
     76      -7.0806      2.00000
     77      -7.0742      2.00000
     78      -7.0692      2.00000
     79      -7.0646      2.00000
     80      -7.0638      2.00000
     81      -0.0856      0.00000
     82      -0.0717      0.00000
     83      -0.0386      0.00000
     84       0.0199      0.00000
     85       0.0324      0.00000
     86       0.1190      0.00000
     87       0.1742      0.00000
     88       0.2014      0.00000
     89       0.2300      0.00000
     90       0.2385      0.00000
     91       0.2431      0.00000
     92       0.3917      0.00000
     93       0.5570      0.00000
     94       0.5825      0.00000
     95       0.6364      0.00000
     96       0.6612      0.00000
     97       0.6628      0.00000
     98       0.7747      0.00000
     99       0.9580      0.00000
    100       0.9694      0.00000
    101       1.1630      0.00000
    102       1.2413      0.00000
    103       1.3064      0.00000
    104       1.3625      0.00000
    105       1.3696      0.00000
    106       1.3816      0.00000
    107       1.4016      0.00000
    108       1.4312      0.00000

 k-point     5 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -21.7035      2.00000
      2     -21.6896      2.00000
      3     -21.6709      2.00000
      4     -21.6483      2.00000
      5     -21.6250      2.00000
      6     -21.6042      2.00000
      7     -21.5942      2.00000
      8     -21.5874      2.00000
      9     -21.5846      2.00000
     10     -21.5788      2.00000
     11     -21.5725      2.00000
     12     -21.5579      2.00000
     13     -21.5432      2.00000
     14     -21.5304      2.00000
     15     -21.5202      2.00000
     16     -21.5160      2.00000
     17     -13.0165      2.00000
     18     -13.0099      2.00000
     19     -13.0024      2.00000
     20     -13.0020      2.00000
     21     -12.9948      2.00000
     22     -12.9929      2.00000
     23     -12.9869      2.00000
     24     -12.9808      2.00000
     25     -12.9784      2.00000
     26     -12.9695      2.00000
     27     -12.9664      2.00000
     28     -12.9599      2.00000
     29     -12.9519      2.00000
     30     -12.9503      2.00000
     31     -12.9445      2.00000
     32     -12.9426      2.00000
     33      -8.4518      2.00000
     34      -8.4225      2.00000
     35      -8.3905      2.00000
     36      -8.3741      2.00000
     37      -8.3740      2.00000
     38      -8.3621      2.00000
     39      -8.3618      2.00000
     40      -8.3552      2.00000
     41      -8.3433      2.00000
     42      -8.3386      2.00000
     43      -8.3371      2.00000
     44      -8.3089      2.00000
     45      -8.2696      2.00000
     46      -8.2412      2.00000
     47      -8.2150      2.00000
     48      -8.1980      2.00000
     49      -8.1670      2.00000
     50      -8.0772      2.00000
     51      -8.0589      2.00000
     52      -8.0436      2.00000
     53      -8.0361      2.00000
     54      -8.0216      2.00000
     55      -7.9970      2.00000
     56      -7.9569      2.00000
     57      -7.9068      2.00000
     58      -7.8720      2.00000
     59      -7.8619      2.00000
     60      -7.7276      2.00000
     61      -7.6922      2.00000
     62      -7.6781      2.00000
     63      -7.6324      2.00000
     64      -7.5064      2.00000
     65      -7.4854      2.00000
     66      -7.3683      2.00000
     67      -7.3166      2.00000
     68      -7.2489      2.00000
     69      -7.1987      2.00000
     70      -7.1852      2.00000
     71      -7.1729      2.00000
     72      -7.1610      2.00000
     73      -7.1573      2.00000
     74      -7.1551      2.00000
     75      -7.1368      2.00000
     76      -7.1234      2.00000
     77      -7.1131      2.00000
     78      -7.1101      2.00000
     79      -7.1081      2.00000
     80      -7.0923      2.00000
     81      -0.0344      0.00000
     82      -0.0093      0.00000
     83       0.0330      0.00000
     84       0.0505      0.00000
     85       0.0957      0.00000
     86       0.1692      0.00000
     87       0.1929      0.00000
     88       0.2166      0.00000
     89       0.2239      0.00000
     90       0.2556      0.00000
     91       0.3087      0.00000
     92       0.3926      0.00000
     93       0.4480      0.00000
     94       0.5416      0.00000
     95       0.6377      0.00000
     96       0.6423      0.00000
     97       0.7314      0.00000
     98       0.8175      0.00000
     99       0.9007      0.00000
    100       0.9866      0.00000
    101       1.1287      0.00000
    102       1.1726      0.00000
    103       1.1937      0.00000
    104       1.2077      0.00000
    105       1.2303      0.00000
    106       1.2430      0.00000
    107       1.2736      0.00000
    108       1.2998      0.00000

 k-point     6 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -21.6704      2.00000
      2     -21.6577      2.00000
      3     -21.6409      2.00000
      4     -21.6287      2.00000
      5     -21.6205      2.00000
      6     -21.6177      2.00000
      7     -21.6033      2.00000
      8     -21.5996      2.00000
      9     -21.5860      2.00000
     10     -21.5811      2.00000
     11     -21.5683      2.00000
     12     -21.5662      2.00000
     13     -21.5588      2.00000
     14     -21.5528      2.00000
     15     -21.5404      2.00000
     16     -21.5347      2.00000
     17     -13.0220      2.00000
     18     -13.0168      2.00000
     19     -13.0129      2.00000
     20     -13.0074      2.00000
     21     -13.0023      2.00000
     22     -12.9963      2.00000
     23     -12.9912      2.00000
     24     -12.9845      2.00000
     25     -12.9812      2.00000
     26     -12.9745      2.00000
     27     -12.9719      2.00000
     28     -12.9678      2.00000
     29     -12.9636      2.00000
     30     -12.9628      2.00000
     31     -12.9626      2.00000
     32     -12.9569      2.00000
     33      -8.4648      2.00000
     34      -8.4311      2.00000
     35      -8.4208      2.00000
     36      -8.3889      2.00000
     37      -8.3849      2.00000
     38      -8.3830      2.00000
     39      -8.3664      2.00000
     40      -8.3648      2.00000
     41      -8.3522      2.00000
     42      -8.3423      2.00000
     43      -8.3349      2.00000
     44      -8.3338      2.00000
     45      -8.3309      2.00000
     46      -8.2944      2.00000
     47      -8.2839      2.00000
     48      -8.2655      2.00000
     49      -8.1391      2.00000
     50      -8.0397      2.00000
     51      -7.9947      2.00000
     52      -7.9118      2.00000
     53      -7.8193      2.00000
     54      -7.7650      2.00000
     55      -7.7539      2.00000
     56      -7.7428      2.00000
     57      -7.7069      2.00000
     58      -7.6662      2.00000
     59      -7.6314      2.00000
     60      -7.6208      2.00000
     61      -7.5826      2.00000
     62      -7.5711      2.00000
     63      -7.5287      2.00000
     64      -7.5048      2.00000
     65      -7.4669      2.00000
     66      -7.4314      2.00000
     67      -7.4057      2.00000
     68      -7.4011      2.00000
     69      -7.3932      2.00000
     70      -7.3621      2.00000
     71      -7.3327      2.00000
     72      -7.3023      2.00000
     73      -7.2823      2.00000
     74      -7.2765      2.00000
     75      -7.2649      2.00000
     76      -7.2635      2.00000
     77      -7.1650      2.00000
     78      -7.1609      2.00000
     79      -7.1003      2.00000
     80      -7.0947      2.00000
     81       0.0698      0.00000
     82       0.1310      0.00000
     83       0.1893      0.00000
     84       0.2003      0.00000
     85       0.2129      0.00000
     86       0.2288      0.00000
     87       0.2304      0.00000
     88       0.2699      0.00000
     89       0.3309      0.00000
     90       0.3655      0.00000
     91       0.3928      0.00000
     92       0.4767      0.00000
     93       0.4866      0.00000
     94       0.5178      0.00000
     95       0.5724      0.00000
     96       0.6563      0.00000
     97       0.6734      0.00000
     98       0.7606      0.00000
     99       0.7885      0.00000
    100       0.8170      0.00000
    101       0.8297      0.00000
    102       0.8512      0.00000
    103       0.8925      0.00000
    104       0.9036      0.00000
    105       0.9529      0.00000
    106       1.0338      0.00000
    107       1.0399      0.00000
    108       1.1341      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.6235      2.00000
      2     -21.6147      2.00000
      3     -21.6038      2.00000
      4     -21.5907      2.00000
      5     -21.5776      2.00000
      6     -21.5665      2.00000
      7     -21.5575      2.00000
      8     -21.5542      2.00000
      9     -21.5535      2.00000
     10     -21.5508      2.00000
     11     -21.5486      2.00000
     12     -21.5468      2.00000
     13     -21.5445      2.00000
     14     -21.5441      2.00000
     15     -21.5353      2.00000
     16     -21.5353      2.00000
     17     -13.3547      2.00000
     18     -13.3523      2.00000
     19     -13.3513      2.00000
     20     -13.3495      2.00000
     21     -13.3462      2.00000
     22     -13.3452      2.00000
     23     -13.3375      2.00000
     24     -13.3373      2.00000
     25     -13.3254      2.00000
     26     -13.3250      2.00000
     27     -13.3109      2.00000
     28     -13.3104      2.00000
     29     -13.2964      2.00000
     30     -13.2960      2.00000
     31     -13.2870      2.00000
     32     -13.2869      2.00000
     33      -7.9542      2.00000
     34      -7.9461      2.00000
     35      -7.9213      2.00000
     36      -7.8932      2.00000
     37      -7.8749      2.00000
     38      -7.8244      2.00000
     39      -7.8242      2.00000
     40      -7.7899      2.00000
     41      -7.7769      2.00000
     42      -7.7640      2.00000
     43      -7.7611      2.00000
     44      -7.7534      2.00000
     45      -7.6889      2.00000
     46      -7.6691      2.00000
     47      -7.6677      2.00000
     48      -7.6357      2.00000
     49      -7.6334      2.00000
     50      -7.6318      2.00000
     51      -7.6073      2.00000
     52      -7.6055      2.00000
     53      -7.5842      2.00000
     54      -7.5798      2.00000
     55      -7.5538      2.00000
     56      -7.5462      2.00000
     57      -7.5386      2.00000
     58      -7.5232      2.00000
     59      -7.4831      2.00000
     60      -7.4762      2.00000
     61      -7.4622      2.00000
     62      -7.4468      2.00000
     63      -7.4357      2.00000
     64      -7.4276      2.00000
     65      -7.4236      2.00000
     66      -7.4180      2.00000
     67      -7.4027      2.00000
     68      -7.3801      2.00000
     69      -7.3757      2.00000
     70      -7.3701      2.00000
     71      -7.3685      2.00000
     72      -7.3463      2.00000
     73      -7.3449      2.00000
     74      -7.3430      2.00000
     75      -7.3414      2.00000
     76      -7.3402      2.00000
     77      -7.3273      2.00000
     78      -7.2887      2.00000
     79      -7.2528      2.00000
     80      -7.2322      2.00000
     81      -0.1391      0.00000
     82      -0.1387      0.00000
     83      -0.1231      0.00000
     84      -0.1152      0.00000
     85      -0.0835      0.00000
     86      -0.0413      0.00000
     87      -0.0214      0.00000
     88       0.0566      0.00000
     89       0.0720      0.00000
     90       0.0937      0.00000
     91       0.0988      0.00000
     92       0.1361      0.00000
     93       0.1543      0.00000
     94       0.1780      0.00000
     95       0.2168      0.00000
     96       0.2352      0.00000
     97       0.2916      0.00000
     98       0.2985      0.00000
     99       0.3620      0.00000
    100       0.4153      0.00000
    101       0.4654      0.00000
    102       0.5056      0.00000
    103       0.5114      0.00000
    104       0.5205      0.00000
    105       0.5250      0.00000
    106       0.5293      0.00000
    107       0.5652      0.00000
    108       0.6182      0.00000

 k-point     8 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -21.6171      2.00000
      2     -21.6087      2.00000
      3     -21.5985      2.00000
      4     -21.5862      2.00000
      5     -21.5739      2.00000
      6     -21.5635      2.00000
      7     -21.5616      2.00000
      8     -21.5579      2.00000
      9     -21.5551      2.00000
     10     -21.5543      2.00000
     11     -21.5523      2.00000
     12     -21.5503      2.00000
     13     -21.5462      2.00000
     14     -21.5439      2.00000
     15     -21.5373      2.00000
     16     -21.5372      2.00000
     17     -13.3649      2.00000
     18     -13.3632      2.00000
     19     -13.3569      2.00000
     20     -13.3554      2.00000
     21     -13.3481      2.00000
     22     -13.3471      2.00000
     23     -13.3388      2.00000
     24     -13.3384      2.00000
     25     -13.3284      2.00000
     26     -13.3283      2.00000
     27     -13.3164      2.00000
     28     -13.3162      2.00000
     29     -13.3040      2.00000
     30     -13.3040      2.00000
     31     -13.2963      2.00000
     32     -13.2960      2.00000
     33      -7.9198      2.00000
     34      -7.9110      2.00000
     35      -7.8869      2.00000
     36      -7.8780      2.00000
     37      -7.8592      2.00000
     38      -7.8479      2.00000
     39      -7.8315      2.00000
     40      -7.8255      2.00000
     41      -7.8016      2.00000
     42      -7.7721      2.00000
     43      -7.7620      2.00000
     44      -7.7202      2.00000
     45      -7.7187      2.00000
     46      -7.6776      2.00000
     47      -7.6704      2.00000
     48      -7.6432      2.00000
     49      -7.6276      2.00000
     50      -7.6059      2.00000
     51      -7.6007      2.00000
     52      -7.5898      2.00000
     53      -7.5679      2.00000
     54      -7.5671      2.00000
     55      -7.5469      2.00000
     56      -7.5378      2.00000
     57      -7.5108      2.00000
     58      -7.5067      2.00000
     59      -7.4895      2.00000
     60      -7.4589      2.00000
     61      -7.4541      2.00000
     62      -7.4421      2.00000
     63      -7.4371      2.00000
     64      -7.4080      2.00000
     65      -7.3966      2.00000
     66      -7.3958      2.00000
     67      -7.3920      2.00000
     68      -7.3762      2.00000
     69      -7.3737      2.00000
     70      -7.3637      2.00000
     71      -7.3490      2.00000
     72      -7.3462      2.00000
     73      -7.3364      2.00000
     74      -7.3173      2.00000
     75      -7.3085      2.00000
     76      -7.2985      2.00000
     77      -7.2912      2.00000
     78      -7.2748      2.00000
     79      -7.2617      2.00000
     80      -7.2454      2.00000
     81      -0.2416      0.00000
     82      -0.2410      0.00000
     83      -0.1942      0.00000
     84      -0.1685      0.00000
     85      -0.1220      0.00000
     86      -0.0779      0.00000
     87      -0.0530      0.00000
     88      -0.0317      0.00000
     89      -0.0232      0.00000
     90       0.0123      0.00000
     91       0.0417      0.00000
     92       0.0853      0.00000
     93       0.1296      0.00000
     94       0.1793      0.00000
     95       0.1882      0.00000
     96       0.1964      0.00000
     97       0.2462      0.00000
     98       0.3285      0.00000
     99       0.3548      0.00000
    100       0.3801      0.00000
    101       0.3880      0.00000
    102       0.4117      0.00000
    103       0.4324      0.00000
    104       0.4331      0.00000
    105       0.4643      0.00000
    106       0.4705      0.00000
    107       0.5230      0.00000
    108       0.5309      0.00000

 k-point     9 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -21.6004      2.00000
      2     -21.5932      2.00000
      3     -21.5847      2.00000
      4     -21.5795      2.00000
      5     -21.5746      2.00000
      6     -21.5740      2.00000
      7     -21.5680      2.00000
      8     -21.5645      2.00000
      9     -21.5608      2.00000
     10     -21.5562      2.00000
     11     -21.5536      2.00000
     12     -21.5492      2.00000
     13     -21.5482      2.00000
     14     -21.5474      2.00000
     15     -21.5424      2.00000
     16     -21.5419      2.00000
     17     -13.3772      2.00000
     18     -13.3765      2.00000
     19     -13.3666      2.00000
     20     -13.3660      2.00000
     21     -13.3539      2.00000
     22     -13.3535      2.00000
     23     -13.3410      2.00000
     24     -13.3408      2.00000
     25     -13.3306      2.00000
     26     -13.3306      2.00000
     27     -13.3238      2.00000
     28     -13.3236      2.00000
     29     -13.3177      2.00000
     30     -13.3175      2.00000
     31     -13.3144      2.00000
     32     -13.3138      2.00000
     33      -7.8575      2.00000
     34      -7.8536      2.00000
     35      -7.8477      2.00000
     36      -7.8440      2.00000
     37      -7.8335      2.00000
     38      -7.8327      2.00000
     39      -7.8258      2.00000
     40      -7.8086      2.00000
     41      -7.8080      2.00000
     42      -7.8030      2.00000
     43      -7.7868      2.00000
     44      -7.7759      2.00000
     45      -7.7408      2.00000
     46      -7.7234      2.00000
     47      -7.7088      2.00000
     48      -7.6789      2.00000
     49      -7.6768      2.00000
     50      -7.6613      2.00000
     51      -7.6067      2.00000
     52      -7.6022      2.00000
     53      -7.5336      2.00000
     54      -7.5282      2.00000
     55      -7.4860      2.00000
     56      -7.4532      2.00000
     57      -7.4410      2.00000
     58      -7.4346      2.00000
     59      -7.4160      2.00000
     60      -7.4040      2.00000
     61      -7.4035      2.00000
     62      -7.3970      2.00000
     63      -7.3870      2.00000
     64      -7.3786      2.00000
     65      -7.3755      2.00000
     66      -7.3735      2.00000
     67      -7.3643      2.00000
     68      -7.3565      2.00000
     69      -7.3493      2.00000
     70      -7.3437      2.00000
     71      -7.3388      2.00000
     72      -7.3302      2.00000
     73      -7.3200      2.00000
     74      -7.3144      2.00000
     75      -7.3032      2.00000
     76      -7.3005      2.00000
     77      -7.2819      2.00000
     78      -7.2792      2.00000
     79      -7.2687      2.00000
     80      -7.2602      2.00000
     81      -0.3889      0.00000
     82      -0.3648      0.00000
     83      -0.3057      0.00000
     84      -0.2673      0.00000
     85      -0.1920      0.00000
     86      -0.1582      0.00000
     87      -0.1301      0.00000
     88      -0.1035      0.00000
     89      -0.0977      0.00000
     90      -0.0590      0.00000
     91      -0.0284      0.00000
     92      -0.0188      0.00000
     93       0.0160      0.00000
     94       0.0482      0.00000
     95       0.0876      0.00000
     96       0.1522      0.00000
     97       0.1625      0.00000
     98       0.1764      0.00000
     99       0.1896      0.00000
    100       0.2235      0.00000
    101       0.2300      0.00000
    102       0.2707      0.00000
    103       0.3161      0.00000
    104       0.3333      0.00000
    105       0.4223      0.00000
    106       0.4280      0.00000
    107       0.5031      0.00000
    108       0.5323      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
 10.264  13.651  -0.000  -0.005  -0.000   0.000   0.019  -0.000
 13.651  18.154  -0.000  -0.006  -0.000   0.000   0.025  -0.000
 -0.000  -0.000  -4.371   0.000   0.000   8.550  -0.000  -0.000
 -0.005  -0.006   0.000  -4.401   0.000  -0.000   8.595  -0.000
 -0.000  -0.000   0.000   0.000  -4.371  -0.000  -0.000   8.550
  0.000   0.000   8.550  -0.000  -0.000 -18.861   0.000   0.000
  0.019   0.025  -0.000   8.595  -0.000   0.000 -18.926   0.000
 -0.000  -0.000  -0.000  -0.000   8.550   0.000   0.000 -18.861
 total augmentation occupancy for first ion, spin component:           1
  8.572  -3.830  -0.001  -1.188  -0.001  -0.000  -0.224  -0.000
 -3.830   1.836   0.001   0.764   0.001   0.000   0.136  -0.000
 -0.001   0.001   1.176  -0.000   0.001   0.073  -0.000   0.000
 -1.188   0.764  -0.000   2.363  -0.000  -0.000   0.247  -0.000
 -0.001   0.001   0.001  -0.000   1.178   0.000  -0.000   0.073
 -0.000   0.000   0.073  -0.000   0.000   0.004  -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   0.004


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


    CHARGE:  cpu time      2.0961: real time      2.1140
    FORLOC:  cpu time      0.2107: real time      0.2120
    FORNL :  cpu time      6.0643: real time      6.1195
    STRESS:  cpu time     26.1743: real time     26.4212
    FORCOR:  cpu time      0.9266: real time      0.9329
    FORHAR:  cpu time      0.4085: real time      0.4110
    MIXING:  cpu time      0.1164: real time      0.1175
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -3.09267

 E6    (eV) :    -2.3076
 E8    (eV) :    -0.7851
 % E8        : 25.38
    FORVDW:  cpu time      0.1977: real time      0.1988

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    66.77115    66.77115    66.77115
  Ewald  -33412.77953 27739.35487184621.64855************    -0.00000    -0.00000
  Hartree-30017.12040 30906.15627183918.98599************     0.00000    -0.00000
  E(xc)    -626.94603  -626.58970  -603.06953    -0.09025     0.00000    -0.00000
  Local   61406.39422-60668.86125************359655.78972    -0.00000     0.00000
  n-local  -222.97856  -223.04856  -308.71402     0.05372     0.29620    -0.25359
  augment     9.55237     9.58602     8.54047    -0.01027    -0.00000     0.00001
  Kinetic  2800.94932  2800.51603  2311.90068    -0.19811    -1.61112     1.40002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.74802    -3.74337    -3.45342     0.19860    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.09452     0.14147     0.07345    -0.00764     0.00000     0.00000
  in kB       0.08872     0.13278     0.06894    -0.00718     0.00000     0.00000
  external pressure =        0.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1706.97
      direct lattice vectors                 reciprocal lattice vectors
    84.513548225  0.000000000  0.000000000     0.011832422  0.009996654  0.000000000
    -4.018630062  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    84.513548225  6.226931364  4.246223031     0.015489974  0.210234001  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.906E+03 0.766E+03 -.135E+03   -.906E+03 -.766E+03 0.141E+03   -.225E-01 -.232E-01 -.680E+01   -.754E-03 -.611E-03 0.718E-03
   -.648E+03 -.547E+03 -.133E+03   0.648E+03 0.547E+03 0.140E+03   0.529E-04 0.143E-03 -.686E+01   0.266E-02 0.222E-02 -.138E-02
   -.906E+03 -.766E+03 -.135E+03   0.906E+03 0.766E+03 0.141E+03   0.225E-01 0.232E-01 -.680E+01   0.754E-03 0.611E-03 0.718E-03
   -.389E+03 -.328E+03 -.133E+03   0.389E+03 0.328E+03 0.140E+03   -.742E-04 -.593E-04 -.686E+01   0.219E-02 0.180E-02 -.334E-03
   -.130E+03 -.109E+03 -.133E+03   0.130E+03 0.109E+03 0.140E+03   0.851E-05 0.512E-05 -.686E+01   0.152E-02 0.125E-02 0.318E-02
   -.130E+03 -.109E+03 -.133E+03   0.130E+03 0.109E+03 0.140E+03   0.851E-05 0.512E-05 -.686E+01   0.152E-02 0.125E-02 0.318E-02
   0.130E+03 0.109E+03 -.133E+03   -.130E+03 -.109E+03 0.140E+03   -.851E-05 -.512E-05 -.686E+01   -.152E-02 -.125E-02 0.318E-02
   -.389E+03 -.328E+03 -.133E+03   0.389E+03 0.328E+03 0.140E+03   -.742E-04 -.593E-04 -.686E+01   0.219E-02 0.180E-02 -.334E-03
   0.130E+03 0.109E+03 -.133E+03   -.130E+03 -.109E+03 0.140E+03   -.851E-05 -.512E-05 -.686E+01   -.152E-02 -.125E-02 0.318E-02
   0.389E+03 0.328E+03 -.133E+03   -.389E+03 -.328E+03 0.140E+03   0.742E-04 0.593E-04 -.686E+01   -.219E-02 -.180E-02 -.334E-03
   -.906E+03 -.766E+03 -.135E+03   0.906E+03 0.766E+03 0.141E+03   0.225E-01 0.232E-01 -.680E+01   0.754E-03 0.611E-03 0.718E-03
   -.648E+03 -.547E+03 -.133E+03   0.648E+03 0.547E+03 0.140E+03   0.529E-04 0.143E-03 -.686E+01   0.266E-02 0.222E-02 -.138E-02
   0.648E+03 0.547E+03 -.133E+03   -.648E+03 -.547E+03 0.140E+03   -.529E-04 -.143E-03 -.686E+01   -.266E-02 -.222E-02 -.138E-02
   0.389E+03 0.328E+03 -.133E+03   -.389E+03 -.328E+03 0.140E+03   0.742E-04 0.593E-04 -.686E+01   -.219E-02 -.180E-02 -.334E-03
   0.648E+03 0.547E+03 -.133E+03   -.648E+03 -.547E+03 0.140E+03   -.529E-04 -.143E-03 -.686E+01   -.266E-02 -.222E-02 -.138E-02
   0.906E+03 0.766E+03 -.135E+03   -.906E+03 -.766E+03 0.141E+03   -.225E-01 -.232E-01 -.680E+01   -.754E-03 -.611E-03 0.718E-03
   0.972E+02 0.821E+02 -.325E+02   -.972E+02 -.821E+02 0.385E+02   0.479E-04 0.284E-04 -.603E+01   -.531E-03 -.447E-03 -.162E-03
   0.227E+03 0.192E+03 -.327E+02   -.227E+03 -.192E+03 0.388E+02   -.605E-02 -.937E-02 -.603E+01   -.173E-03 -.141E-03 0.755E-05
   -.972E+02 -.821E+02 -.325E+02   0.972E+02 0.821E+02 0.385E+02   -.479E-04 -.284E-04 -.603E+01   0.531E-03 0.447E-03 -.162E-03
   -.324E+02 -.274E+02 -.325E+02   0.324E+02 0.274E+02 0.385E+02   -.341E-04 -.240E-04 -.603E+01   0.343E-03 0.292E-03 0.687E-03
   0.162E+03 0.137E+03 -.325E+02   -.162E+03 -.137E+03 0.385E+02   0.286E-04 -.937E-05 -.603E+01   -.640E-03 -.538E-03 -.494E-03
   0.227E+03 0.192E+03 -.327E+02   -.227E+03 -.192E+03 0.388E+02   -.605E-02 -.937E-02 -.603E+01   -.173E-03 -.141E-03 0.755E-05
   -.162E+03 -.137E+03 -.325E+02   0.162E+03 0.137E+03 0.385E+02   -.286E-04 0.937E-05 -.603E+01   0.640E-03 0.538E-03 -.494E-03
   -.324E+02 -.274E+02 -.325E+02   0.324E+02 0.274E+02 0.385E+02   -.341E-04 -.240E-04 -.603E+01   0.343E-03 0.292E-03 0.687E-03
   0.324E+02 0.274E+02 -.325E+02   -.324E+02 -.274E+02 0.385E+02   0.341E-04 0.240E-04 -.603E+01   -.343E-03 -.292E-03 0.687E-03
   -.227E+03 -.192E+03 -.327E+02   0.227E+03 0.192E+03 0.388E+02   0.605E-02 0.937E-02 -.603E+01   0.173E-03 0.141E-03 0.755E-05
   -.162E+03 -.137E+03 -.325E+02   0.162E+03 0.137E+03 0.385E+02   -.286E-04 0.937E-05 -.603E+01   0.640E-03 0.538E-03 -.494E-03
   -.972E+02 -.821E+02 -.325E+02   0.972E+02 0.821E+02 0.385E+02   -.479E-04 -.284E-04 -.603E+01   0.531E-03 0.447E-03 -.162E-03
   0.972E+02 0.821E+02 -.325E+02   -.972E+02 -.821E+02 0.385E+02   0.479E-04 0.284E-04 -.603E+01   -.531E-03 -.447E-03 -.162E-03
   0.162E+03 0.137E+03 -.325E+02   -.162E+03 -.137E+03 0.385E+02   0.286E-04 -.937E-05 -.603E+01   -.640E-03 -.538E-03 -.494E-03
   -.227E+03 -.192E+03 -.327E+02   0.227E+03 0.192E+03 0.388E+02   0.605E-02 0.937E-02 -.603E+01   0.173E-03 0.141E-03 0.755E-05
   0.324E+02 0.274E+02 -.325E+02   -.324E+02 -.274E+02 0.385E+02   0.341E-04 0.240E-04 -.603E+01   -.343E-03 -.292E-03 0.687E-03
   -.810E+03 -.684E+03 0.141E+03   0.810E+03 0.684E+03 -.179E+03   -.119E-02 -.854E-03 0.372E+02   0.325E-02 0.268E-02 0.189E-02
   -.113E+04 -.958E+03 0.143E+03   0.113E+04 0.958E+03 -.180E+03   -.118E-01 -.528E-01 0.373E+02   0.806E-03 0.639E-03 -.543E-03
   -.810E+03 -.684E+03 0.141E+03   0.810E+03 0.684E+03 -.179E+03   -.119E-02 -.854E-03 0.372E+02   0.325E-02 0.268E-02 0.189E-02
   -.162E+03 -.137E+03 0.141E+03   0.162E+03 0.137E+03 -.179E+03   -.367E-03 -.296E-03 0.372E+02   0.190E-02 0.158E-02 -.350E-02
   -.486E+03 -.410E+03 0.141E+03   0.486E+03 0.410E+03 -.179E+03   -.619E-03 -.490E-03 0.372E+02   0.256E-02 0.210E-02 0.462E-03
   -.162E+03 -.137E+03 0.141E+03   0.162E+03 0.137E+03 -.179E+03   -.367E-03 -.296E-03 0.372E+02   0.190E-02 0.158E-02 -.350E-02
   -.113E+04 -.958E+03 0.143E+03   0.113E+04 0.958E+03 -.180E+03   -.118E-01 -.528E-01 0.373E+02   0.806E-03 0.639E-03 -.543E-03
   0.162E+03 0.137E+03 0.141E+03   -.162E+03 -.137E+03 -.179E+03   0.367E-03 0.296E-03 0.372E+02   -.190E-02 -.158E-02 -.350E-02
   0.162E+03 0.137E+03 0.141E+03   -.162E+03 -.137E+03 -.179E+03   0.367E-03 0.296E-03 0.372E+02   -.190E-02 -.158E-02 -.350E-02
   0.486E+03 0.410E+03 0.141E+03   -.486E+03 -.410E+03 -.179E+03   0.619E-03 0.490E-03 0.372E+02   -.256E-02 -.210E-02 0.462E-03
   0.486E+03 0.410E+03 0.141E+03   -.486E+03 -.410E+03 -.179E+03   0.619E-03 0.490E-03 0.372E+02   -.256E-02 -.210E-02 0.462E-03
   0.810E+03 0.684E+03 0.141E+03   -.810E+03 -.684E+03 -.179E+03   0.119E-02 0.854E-03 0.372E+02   -.325E-02 -.268E-02 0.189E-02
   0.810E+03 0.684E+03 0.141E+03   -.810E+03 -.684E+03 -.179E+03   0.119E-02 0.854E-03 0.372E+02   -.325E-02 -.268E-02 0.189E-02
   0.113E+04 0.958E+03 0.143E+03   -.113E+04 -.958E+03 -.180E+03   0.118E-01 0.528E-01 0.373E+02   -.806E-03 -.639E-03 -.543E-03
   -.486E+03 -.410E+03 0.141E+03   0.486E+03 0.410E+03 -.179E+03   -.619E-03 -.490E-03 0.372E+02   0.256E-02 0.210E-02 0.462E-03
   0.113E+04 0.958E+03 0.143E+03   -.113E+04 -.958E+03 -.180E+03   0.118E-01 0.528E-01 0.373E+02   -.806E-03 -.639E-03 -.543E-03
 -----------------------------------------------------------------------------------------------
   -.102E-04 -.809E-05 -.390E+03   0.000E+00 0.114E-12 -.767E-12   -.520E-17 0.000E+00 0.390E+03   0.101E-06 0.840E-07 0.213E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     26.18225      0.00000      0.06171        -0.001654     -0.000657     -0.020300
     50.29403      0.00000      0.06171        -0.002391     -0.002030      0.001056
     52.30335      2.37830      2.18482         0.001654      0.000657     -0.020300
     44.26609      2.37830      2.18482        -0.000473     -0.000379      0.000046
     42.25677      0.00000      0.06171        -0.000212     -0.000166     -0.003037
     40.24746      2.37830      2.18482        -0.000212     -0.000166     -0.003037
     38.23814      0.00000      0.06171         0.000212      0.000166     -0.003037
     46.27540      0.00000      0.06171        -0.000473     -0.000379      0.000046
     36.22883      2.37830      2.18482         0.000212      0.000166     -0.003037
     34.21951      0.00000      0.06171         0.000473      0.000379      0.000046
     54.31266      0.00000      0.06171         0.001654      0.000657     -0.020300
     48.28472      2.37830      2.18482        -0.002391     -0.002030      0.001056
     28.19157      2.37830      2.18482         0.002391      0.002030      0.001056
     32.21020      2.37830      2.18482         0.000473      0.000379      0.000046
     30.20088      0.00000      0.06171         0.002391      0.002030      0.001056
     24.17294      2.37830      2.18482        -0.001654     -0.000657     -0.020300
     32.21020      2.37830      3.27724         0.000070      0.000037      0.000543
     26.18225      0.00000      1.15413         0.001077      0.000297      0.018473
     44.26609      2.37830      3.27724        -0.000070     -0.000037      0.000543
     42.25677      0.00000      1.15413        -0.000022     -0.000009     -0.000157
     28.19157      2.37830      3.27724         0.000595      0.000493      0.001046
     24.17294      2.37830      3.27724         0.001077      0.000297      0.018473
     50.29403      0.00000      1.15413        -0.000595     -0.000493      0.001046
     40.24746      2.37830      3.27724        -0.000022     -0.000009     -0.000157
     38.23814      0.00000      1.15413         0.000022      0.000009     -0.000157
     54.31266      0.00000      1.15413        -0.001077     -0.000297      0.018473
     48.28472      2.37830      3.27724        -0.000595     -0.000493      0.001046
     46.27540      0.00000      1.15413        -0.000070     -0.000037      0.000543
     34.21951      0.00000      1.15413         0.000070      0.000037      0.000543
     30.20088      0.00000      1.15413         0.000595      0.000493      0.001046
     52.30335      2.37830      3.27724        -0.001077     -0.000297      0.018473
     36.22883      2.37830      3.27724         0.000022      0.000009     -0.000157
     50.29403      0.00000      3.14801        -0.002470     -0.002022     -0.001851
     52.30335      2.37830      1.02490         0.006554      0.006413      0.001373
     48.28472      2.37830      1.02490        -0.002470     -0.002022     -0.001851
     40.24746      2.37830      1.02490        -0.000352     -0.000276      0.003297
     44.26609      2.37830      1.02490        -0.000653     -0.000498     -0.000490
     42.25677      0.00000      3.14801        -0.000352     -0.000276      0.003297
     54.31266      0.00000      3.14801         0.006554      0.006413      0.001373
     38.23814      0.00000      3.14801         0.000352      0.000276      0.003297
     36.22883      2.37830      1.02490         0.000352      0.000276      0.003297
     34.21951      0.00000      3.14801         0.000653      0.000498     -0.000490
     32.21020      2.37830      1.02490         0.000653      0.000498     -0.000490
     30.20088      0.00000      3.14801         0.002470      0.002022     -0.001851
     28.19157      2.37830      1.02490         0.002470      0.002022     -0.001851
     26.18225      0.00000      3.14801        -0.006554     -0.006413      0.001373
     46.27540      0.00000      3.14801        -0.000653     -0.000498     -0.000490
     24.17294      2.37830      1.02490        -0.006554     -0.006413      0.001373
 -----------------------------------------------------------------------------------
    total drift:                               -0.000010     -0.000008      0.002073


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -323.00091747 eV

  energy  without entropy=     -323.00091747  energy(sigma->0) =     -323.00091747
 


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


    POTLOK:  cpu time      0.8029: real time      0.8081


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


 writing wavefunctions
     LOOP+:  cpu time   1883.2418: real time   1901.2706
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   349148. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      65255. kBytes
   fftplans  :      55546. kBytes
   grid      :      96337. kBytes
   one-center:         36. kBytes
   wavefun   :     101974. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1929.544
                            User time (sec):     1857.161
                          System time (sec):       72.383
                         Elapsed time (sec):     1948.400
  
                   Maximum memory used (kb):      824396.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       396070
                          Major page faults:          114
                 Voluntary context switches:         1259
