 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  16:35:04
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.232  0.000  0.015-  35 1.09  56 1.16
   2  0.698  0.000  0.015-  38 1.09  52 1.16
   3  0.721  0.500  0.515-  39 1.09  49 1.16
   4  0.512  0.000  0.015-  32 1.09  68 1.16
   5  0.442  0.500  0.515-  34 1.09  65 1.16
   6  0.418  0.000  0.015-  33 1.09  64 1.16
   7  0.535  0.500  0.515-  25 1.09  69 1.16
   8  0.395  0.500  0.515-  40 1.09  63 1.16
   9  0.372  0.000  0.015-  41 1.09  62 1.16
  10  0.558  0.000  0.015-  30 1.09  70 1.16
  11  0.465  0.000  0.015-  43 1.09  66 1.16
  12  0.349  0.500  0.515-  44 1.09  61 1.16
  13  0.582  0.500  0.515-  27 1.09  55 1.16
  14  0.745  0.000  0.015-  48 1.09  67 1.16
  15  0.255  0.500  0.515-  36 1.09  57 1.16
  16  0.628  0.500  0.515-  37 1.09  53 1.16
  17  0.605  0.000  0.015-  29 1.09  71 1.16
  18  0.651  0.000  0.015-  26 1.09  50 1.16
  19  0.279  0.000  0.015-  47 1.09  58 1.16
  20  0.325  0.000  0.015-  45 1.09  60 1.16
  21  0.488  0.500  0.515-  28 1.09  54 1.16
  22  0.302  0.500  0.515-  46 1.09  59 1.16
  23  0.675  0.500  0.515-  31 1.09  51 1.16
  24  0.768  0.500  0.515-  42 1.09  72 1.16
  25  0.535  0.500  0.772-   7 1.09
  26  0.651  0.000  0.272-  18 1.09
  27  0.582  0.500  0.772-  13 1.09
  28  0.488  0.500  0.772-  21 1.09
  29  0.605  0.000  0.272-  17 1.09
  30  0.558  0.000  0.272-  10 1.09
  31  0.675  0.500  0.772-  23 1.09
  32  0.512  0.000  0.272-   4 1.09
  33  0.418  0.000  0.272-   6 1.09
  34  0.442  0.500  0.772-   5 1.09
  35  0.232  0.000  0.272-   1 1.09
  36  0.255  0.500  0.772-  15 1.09
  37  0.628  0.500  0.772-  16 1.09
  38  0.698  0.000  0.272-   2 1.09
  39  0.721  0.500  0.772-   3 1.09
  40  0.395  0.500  0.772-   8 1.09
  41  0.372  0.000  0.272-   9 1.09
  42  0.768  0.500  0.772-  24 1.09
  43  0.465  0.000  0.272-  11 1.09
  44  0.349  0.500  0.772-  12 1.09
  45  0.325  0.000  0.272-  20 1.09
  46  0.302  0.500  0.772-  22 1.09
  47  0.279  0.000  0.272-  19 1.09
  48  0.745  0.000  0.272-  14 1.09
  49  0.721  0.500  0.241-   3 1.16
  50  0.651  0.000  0.741-  18 1.16
  51  0.675  0.500  0.241-  23 1.16
  52  0.698  0.000  0.741-   2 1.16
  53  0.628  0.500  0.241-  16 1.16
  54  0.488  0.500  0.241-  21 1.16
  55  0.582  0.500  0.241-  13 1.16
  56  0.232  0.000  0.741-   1 1.16
  57  0.255  0.500  0.241-  15 1.16
  58  0.279  0.000  0.741-  19 1.16
  59  0.302  0.500  0.241-  22 1.16
  60  0.325  0.000  0.741-  20 1.16
  61  0.349  0.500  0.241-  12 1.16
  62  0.372  0.000  0.741-   9 1.16
  63  0.395  0.500  0.241-   8 1.16
  64  0.418  0.000  0.741-   6 1.16
  65  0.442  0.500  0.241-   5 1.16
  66  0.465  0.000  0.741-  11 1.16
  67  0.745  0.000  0.741-  14 1.16
  68  0.512  0.000  0.741-   4 1.16
  69  0.535  0.500  0.241-   7 1.16
  70  0.558  0.000  0.741-  10 1.16
  71  0.605  0.000  0.741-  17 1.16
  72  0.768  0.500  0.241-  24 1.16
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.2462230307
 B/A-ratio  =     1.1201965825
 C/A-ratio  =    20.3037487881
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   0.0000000000,  -4.2462230307)
 A2 = (   0.0000000000,   4.7566045276,   0.0000000000)
 A3 = (  86.2142457139,   0.0000000000,   0.0000000000)


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

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


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


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


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

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


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


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


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


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

                                     Primitive cell                                     

  volume of cell :    1741.3212

  direct lattice vectors                    reciprocal lattice vectors
    86.214245714  0.000000000  0.000000000     0.011599011  0.000000000  0.000000000
     0.000000000  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
    86.214245714  4.756604528  4.246223031     0.011599011  0.210234001  0.235503409

  position of ions in fractional coordinates (direct lattice)
     0.231980224  0.000000000  0.014532289
     0.698101574  0.000000000  0.014532289
     0.721407641  0.500000000  0.514532289
     0.511653034  0.000000000  0.014532289
     0.441734831  0.500000000  0.514532289
     0.418428764  0.000000000  0.014532289
     0.534959101  0.500000000  0.514532289
     0.395122696  0.500000000  0.514532289
     0.371816629  0.000000000  0.014532289
     0.558265169  0.000000000  0.014532289
     0.465040899  0.000000000  0.014532289
     0.348510561  0.500000000  0.514532289
     0.581571236  0.500000000  0.514532289
     0.744713709  0.000000000  0.014532289
     0.255286291  0.500000000  0.514532289
     0.628183371  0.500000000  0.514532289
     0.604877304  0.000000000  0.014532289
     0.651489439  0.000000000  0.014532289
     0.278592359  0.000000000  0.014532289
     0.325204494  0.000000000  0.014532289
     0.488346966  0.500000000  0.514532289
     0.301898426  0.500000000  0.514532289
     0.674795506  0.500000000  0.514532289
     0.768019776  0.500000000  0.514532289
     0.534959101  0.500000000  0.771801134
     0.651489439  0.000000000  0.271801134
     0.581571236  0.500000000  0.771801134
     0.488346966  0.500000000  0.771801134
     0.604877304  0.000000000  0.271801134
     0.558265169  0.000000000  0.271801134
     0.674795506  0.500000000  0.771801134
     0.511653034  0.000000000  0.271801134
     0.418428764  0.000000000  0.271801134
     0.441734831  0.500000000  0.771801134
     0.231980224  0.000000000  0.271801134
     0.255286291  0.500000000  0.771801134
     0.628183371  0.500000000  0.771801134
     0.698101574  0.000000000  0.271801134
     0.721407641  0.500000000  0.771801134
     0.395122696  0.500000000  0.771801134
     0.371816629  0.000000000  0.271801134
     0.768019776  0.500000000  0.771801134
     0.465040899  0.000000000  0.271801134
     0.348510561  0.500000000  0.771801134
     0.325204494  0.000000000  0.271801134
     0.301898426  0.500000000  0.771801134
     0.278592359  0.000000000  0.271801134
     0.744713709  0.000000000  0.271801134
     0.721407641  0.500000000  0.241366530
     0.651489439  0.000000000  0.741366530
     0.674795506  0.500000000  0.241366530
     0.698101574  0.000000000  0.741366530
     0.628183371  0.500000000  0.241366530
     0.488346966  0.500000000  0.241366530
     0.581571236  0.500000000  0.241366530
     0.231980224  0.000000000  0.741366530
     0.255286291  0.500000000  0.241366530
     0.278592359  0.000000000  0.741366530
     0.301898426  0.500000000  0.241366530
     0.325204494  0.000000000  0.741366530
     0.348510561  0.500000000  0.241366530
     0.371816629  0.000000000  0.741366530
     0.395122696  0.500000000  0.241366530
     0.418428764  0.000000000  0.741366530
     0.441734831  0.500000000  0.241366530
     0.465040899  0.000000000  0.741366530
     0.744713709  0.000000000  0.741366530
     0.511653034  0.000000000  0.741366530
     0.534959101  0.500000000  0.241366530
     0.558265169  0.000000000  0.741366530
     0.604877304  0.000000000  0.741366530
     0.768019776  0.500000000  0.241366530

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72

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

 
 
 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)
     0.011599011  0.000000000  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
     0.011599011  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=    160
   number of dos      NEDOS =    301   number of ions     NIONS =     72
   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=  12507
   dimension x,y,z NGX =   864 NGY =   48 NGZ =   42
   dimension x,y,z NGXF=  1728 NGYF=   96 NGZF=   84
   support grid    NGXF=  1728 NGYF=   96 NGZF=   84
   ions per type =              24  24  24
   NGX,Y,Z   is equivalent  to a cutoff of  16.66, 16.78, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.32, 33.55, 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. 210.89 11.64 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=  -0.170E-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 =     240.0000    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 =  0.16E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      24.19       163.21
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.845640  1.598028  9.729626  0.715107
  Thomas-Fermi vector in A             =   1.960861
 
 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           40
 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 :     1741.32
      direct lattice vectors                 reciprocal lattice vectors
    86.214245714  0.000000000  0.000000000     0.011599011  0.000000000  0.000000000
     0.000000000  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
    86.214245714  4.756604528  4.246223031     0.011599011  0.210234001  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1741.32
      direct lattice vectors                 reciprocal lattice vectors
    86.214245714  0.000000000  0.000000000     0.011599011  0.000000000  0.000000000
     0.000000000  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) 
   0.23198022  0.00000000  0.01453229
   0.69810157  0.00000000  0.01453229
   0.72140764  0.50000000  0.51453229
   0.51165303  0.00000000  0.01453229
   0.44173483  0.50000000  0.51453229
   0.41842876  0.00000000  0.01453229
   0.53495910  0.50000000  0.51453229
   0.39512270  0.50000000  0.51453229
   0.37181663  0.00000000  0.01453229
   0.55826517  0.00000000  0.01453229
   0.46504090  0.00000000  0.01453229
   0.34851056  0.50000000  0.51453229
   0.58157124  0.50000000  0.51453229
   0.74471371  0.00000000  0.01453229
   0.25528629  0.50000000  0.51453229
   0.62818337  0.50000000  0.51453229
   0.60487730  0.00000000  0.01453229
   0.65148944  0.00000000  0.01453229
   0.27859236  0.00000000  0.01453229
   0.32520449  0.00000000  0.01453229
   0.48834697  0.50000000  0.51453229
   0.30189843  0.50000000  0.51453229
   0.67479551  0.50000000  0.51453229
   0.76801978  0.50000000  0.51453229
   0.53495910  0.50000000  0.77180113
   0.65148944  0.00000000  0.27180113
   0.58157124  0.50000000  0.77180113
   0.48834697  0.50000000  0.77180113
   0.60487730  0.00000000  0.27180113
   0.55826517  0.00000000  0.27180113
   0.67479551  0.50000000  0.77180113
   0.51165303  0.00000000  0.27180113
   0.41842876  0.00000000  0.27180113
   0.44173483  0.50000000  0.77180113
   0.23198022  0.00000000  0.27180113
   0.25528629  0.50000000  0.77180113
   0.62818337  0.50000000  0.77180113
   0.69810157  0.00000000  0.27180113
   0.72140764  0.50000000  0.77180113
   0.39512270  0.50000000  0.77180113
   0.37181663  0.00000000  0.27180113
   0.76801978  0.50000000  0.77180113
   0.46504090  0.00000000  0.27180113
   0.34851056  0.50000000  0.77180113
   0.32520449  0.00000000  0.27180113
   0.30189843  0.50000000  0.77180113
   0.27859236  0.00000000  0.27180113
   0.74471371  0.00000000  0.27180113
   0.72140764  0.50000000  0.24136653
   0.65148944  0.00000000  0.74136653
   0.67479551  0.50000000  0.24136653
   0.69810157  0.00000000  0.74136653
   0.62818337  0.50000000  0.24136653
   0.48834697  0.50000000  0.24136653
   0.58157124  0.50000000  0.24136653
   0.23198022  0.00000000  0.74136653
   0.25528629  0.50000000  0.24136653
   0.27859236  0.00000000  0.74136653
   0.30189843  0.50000000  0.24136653
   0.32520449  0.00000000  0.74136653
   0.34851056  0.50000000  0.24136653
   0.37181663  0.00000000  0.74136653
   0.39512270  0.50000000  0.24136653
   0.41842876  0.00000000  0.74136653
   0.44173483  0.50000000  0.24136653
   0.46504090  0.00000000  0.74136653
   0.74471371  0.00000000  0.74136653
   0.51165303  0.00000000  0.74136653
   0.53495910  0.50000000  0.24136653
   0.55826517  0.00000000  0.74136653
   0.60487730  0.00000000  0.74136653
   0.76801978  0.50000000  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
  20.00000000  0.00000000  0.06170734
  60.18630062  0.00000000  0.06170734
  62.19561565  2.37830226  2.18481886
  44.11178037  0.00000000  0.06170734
  38.08383528  2.37830226  2.18481886
  36.07452025  0.00000000  0.06170734
  46.12109540  2.37830226  2.18481886
  34.06520522  2.37830226  2.18481886
  32.05589019  0.00000000  0.06170734
  48.13041043  0.00000000  0.06170734
  40.09315031  0.00000000  0.06170734
  30.04657516  2.37830226  2.18481886
  50.13972547  2.37830226  2.18481886
  64.20493068  0.00000000  0.06170734
  22.00931503  2.37830226  2.18481886
  54.15835553  2.37830226  2.18481886
  52.14904050  0.00000000  0.06170734
  56.16767056  0.00000000  0.06170734
  24.01863006  0.00000000  0.06170734
  28.03726012  0.00000000  0.06170734
  42.10246534  2.37830226  2.18481886
  26.02794509  2.37830226  2.18481886
  58.17698559  2.37830226  2.18481886
  66.21424571  2.37830226  2.18481886
  46.12109540  2.37830226  3.27723975
  56.16767056  0.00000000  1.15412824
  50.13972547  2.37830226  3.27723975
  42.10246534  2.37830226  3.27723975
  52.14904050  0.00000000  1.15412824
  48.13041043  0.00000000  1.15412824
  58.17698559  2.37830226  3.27723975
  44.11178037  0.00000000  1.15412824
  36.07452025  0.00000000  1.15412824
  38.08383528  2.37830226  3.27723975
  20.00000000  0.00000000  1.15412824
  22.00931503  2.37830226  3.27723975
  54.15835553  2.37830226  3.27723975
  60.18630062  0.00000000  1.15412824
  62.19561565  2.37830226  3.27723975
  34.06520522  2.37830226  3.27723975
  32.05589019  0.00000000  1.15412824
  66.21424571  2.37830226  3.27723975
  40.09315031  0.00000000  1.15412824
  30.04657516  2.37830226  3.27723975
  28.03726012  0.00000000  1.15412824
  26.02794509  2.37830226  3.27723975
  24.01863006  0.00000000  1.15412824
  64.20493068  0.00000000  1.15412824
  62.19561565  2.37830226  1.02489612
  56.16767056  0.00000000  3.14800763
  58.17698559  2.37830226  1.02489612
  60.18630062  0.00000000  3.14800763
  54.15835553  2.37830226  1.02489612
  42.10246534  2.37830226  1.02489612
  50.13972547  2.37830226  1.02489612
  20.00000000  0.00000000  3.14800763
  22.00931503  2.37830226  1.02489612
  24.01863006  0.00000000  3.14800763
  26.02794509  2.37830226  1.02489612
  28.03726012  0.00000000  3.14800763
  30.04657516  2.37830226  1.02489612
  32.05589019  0.00000000  3.14800763
  34.06520522  2.37830226  1.02489612
  36.07452025  0.00000000  3.14800763
  38.08383528  2.37830226  1.02489612
  40.09315031  0.00000000  3.14800763
  64.20493068  0.00000000  3.14800763
  44.11178037  0.00000000  3.14800763
  46.12109540  2.37830226  1.02489612
  48.13041043  0.00000000  3.14800763
  52.14904050  0.00000000  3.14800763
  66.21424571  2.37830226  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  107107
 k-point   2 :   0.0000 0.2000 0.0000  plane waves:  106805
 k-point   3 :   0.0000 0.4000 0.0000  plane waves:  106736
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:  106997
 k-point   5 :   0.0000 0.2000 0.2000  plane waves:  106788
 k-point   6 :   0.0000 0.4000 0.2000  plane waves:  106701
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:  106494
 k-point   8 :   0.0000 0.2000 0.4000  plane waves:  106705
 k-point   9 :   0.0000 0.4000 0.4000  plane waves:  106650

 maximum and minimum number of plane-waves per node :     27176    26314

 maximum number of plane-waves:    107107
 maximum index in each direction: 
   IXMAX=  210   IYMAX=   11   IZMAX=   10
   IXMIN= -210   IYMIN=  -12   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   378486. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      76838. kBytes
   fftplans  :      42862. kBytes
   grid      :      74317. kBytes
   one-center:         55. kBytes
   wavefun   :     154414. kBytes
 
     INWAV:  cpu time      6.4246: real time      6.4588
 Broyden mixing: mesh for mixing (old mesh)
   NGX =421   NGY = 23   NGZ = 21
  (NGX  =***   NGY  = 96   NGZ  = 84)
  gives a total of 203343 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     240.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          849 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.147
 Maximum number of real-space cells 1x 6x 7
 Maximum number of reciprocal cells17x 1x 1

    FEWALD:  cpu time      0.0053: real time      0.0053


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




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


    POTLOK:  cpu time      0.6207: real time      0.6241
    SETDIJ:  cpu time      0.0063: real time      0.0066
     EDDAV:  cpu time     54.6159: real time     55.0394
       DOS:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      2.2476: real time      2.2644
    MIXING:  cpu time      0.0217: real time      0.0218
    --------------------------------------------
      LOOP:  cpu time     57.5152: real time     57.9594

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) :-0.5233896E+03  (-0.1670433E+02)
 number of electron     240.0000005 magnetization 
 augmentation part        8.1888008 magnetization 

 Broyden mixing:
  rms(total) = 0.40718E+01    rms(broyden)= 0.40718E+01
  rms(prec ) = 0.40871E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -363524.51535866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       813.03878799
  PAW double counting   =      7574.13133027    -7616.59375470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3327.95063903
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -523.38963043 eV

  energy without entropy =     -523.38963043  energy(sigma->0) =     -523.38963043


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




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


    POTLOK:  cpu time      0.6285: real time      0.6326
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     54.8856: real time     55.3685
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.2372: real time      2.2523
    MIXING:  cpu time      0.0211: real time      0.0213
    --------------------------------------------
      LOOP:  cpu time     57.7793: real time     58.2814

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) : 0.3629521E+02  (-0.7194997E+01)
 number of electron     240.0000003 magnetization 
 augmentation part        7.4371535 magnetization 

 Broyden mixing:
  rms(total) = 0.22194E+01    rms(broyden)= 0.22194E+01
  rms(prec ) = 0.22247E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4587
  1.4587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -363903.54461542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       837.90582305
  PAW double counting   =     12010.64891267   -12057.76640610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2932.83813989
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -487.09442199 eV

  energy without entropy =     -487.09442199  energy(sigma->0) =     -487.09442199


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




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


    POTLOK:  cpu time      0.6233: real time      0.6272
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     54.9891: real time     55.4357
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.2288: real time      2.2494
    MIXING:  cpu time      0.0212: real time      0.0213
    --------------------------------------------
      LOOP:  cpu time     57.8691: real time     58.3402

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.7000274E+01  (-0.2364249E+01)
 number of electron     240.0000003 magnetization 
 augmentation part        7.3584876 magnetization 

 Broyden mixing:
  rms(total) = 0.97659E+00    rms(broyden)= 0.97659E+00
  rms(prec ) = 0.97778E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5271
  0.9914  2.0628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364100.51808497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       851.41918909
  PAW double counting   =     17255.32503558   -17305.13804317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2739.68224818
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -480.09414795 eV

  energy without entropy =     -480.09414795  energy(sigma->0) =     -480.09414795


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




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


    POTLOK:  cpu time      0.6234: real time      0.6281
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     58.3529: real time     58.8229
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.2314: real time      2.2469
    MIXING:  cpu time      0.0218: real time      0.0220
    --------------------------------------------
      LOOP:  cpu time     61.2359: real time     61.7263

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) : 0.1855555E+00  (-0.3320407E+00)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1036293 magnetization 

 Broyden mixing:
  rms(total) = 0.30098E+00    rms(broyden)= 0.30098E+00
  rms(prec ) = 0.30159E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4756
  2.1208  0.8931  1.4130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364165.27098508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.26463908
  PAW double counting   =     20781.50328022   -20832.23635968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2678.66917072
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.90859248 eV

  energy without entropy =     -479.90859248  energy(sigma->0) =     -479.90859248


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




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


    POTLOK:  cpu time      0.6247: real time      0.6283
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time     56.3680: real time     56.8444
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.2333: real time      2.2515
    MIXING:  cpu time      0.0222: real time      0.0223
    --------------------------------------------
      LOOP:  cpu time     59.2610: real time     59.7594

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.5554220E-01  (-0.3470748E-01)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0919389 magnetization 

 Broyden mixing:
  rms(total) = 0.91808E-01    rms(broyden)= 0.91807E-01
  rms(prec ) = 0.92131E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4850
  2.2864  1.0343  1.0343  1.5850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364153.91102098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.68131529
  PAW double counting   =     21499.90993349   -21550.20959918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2689.82368259
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85305028 eV

  energy without entropy =     -479.85305028  energy(sigma->0) =     -479.85305028


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




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


    POTLOK:  cpu time      0.6262: real time      0.6305
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     63.5902: real time     64.1255
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.2342: real time      2.2491
    MIXING:  cpu time      0.0228: real time      0.0229
    --------------------------------------------
      LOOP:  cpu time     66.4798: real time     67.0345

 eigenvalue-minimisations  :  3848
 total energy-change (2. order) :-0.4832203E-02  (-0.4019320E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1151513 magnetization 

 Broyden mixing:
  rms(total) = 0.36580E-01    rms(broyden)= 0.36580E-01
  rms(prec ) = 0.36988E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4321
  2.2482  1.5801  1.5801  0.8760  0.8760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364155.76276178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.78610910
  PAW double counting   =     21735.12763416   -21785.25216234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2688.25670531
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85788248 eV

  energy without entropy =     -479.85788248  energy(sigma->0) =     -479.85788248


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




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


    POTLOK:  cpu time      0.6297: real time      0.6338
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     59.8463: real time     60.3187
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.2398: real time      2.2554
    MIXING:  cpu time      0.0231: real time      0.0232
    --------------------------------------------
      LOOP:  cpu time     62.7455: real time     63.2377

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.3379131E-03  (-0.3171610E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1103101 magnetization 

 Broyden mixing:
  rms(total) = 0.19172E-01    rms(broyden)= 0.19172E-01
  rms(prec ) = 0.19786E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5660
  2.6368  2.3180  1.4797  0.9273  0.9273  1.1070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364159.80838179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.94501431
  PAW double counting   =     21699.48210366   -21749.57764540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2684.39931486
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85822040 eV

  energy without entropy =     -479.85822040  energy(sigma->0) =     -479.85822040


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




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


    POTLOK:  cpu time      0.6298: real time      0.6331
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     60.6886: real time     61.1609
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.2349: real time      2.2500
    MIXING:  cpu time      0.0235: real time      0.0237
    --------------------------------------------
      LOOP:  cpu time     63.5842: real time     64.0749

 eigenvalue-minimisations  :  3568
 total energy-change (2. order) : 0.2411424E-03  (-0.1310030E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1088293 magnetization 

 Broyden mixing:
  rms(total) = 0.44472E-02    rms(broyden)= 0.44472E-02
  rms(prec ) = 0.62605E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5117
  2.6549  2.3336  1.4305  1.4305  0.9270  0.9270  0.8785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364164.21167711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.04487984
  PAW double counting   =     21685.94081926   -21735.97897585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2680.15302911
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85797926 eV

  energy without entropy =     -479.85797926  energy(sigma->0) =     -479.85797926


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




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


    POTLOK:  cpu time      0.6309: real time      0.6342
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     62.3132: real time     62.8116
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.2244: real time      2.2470
    MIXING:  cpu time      0.0237: real time      0.0239
    --------------------------------------------
      LOOP:  cpu time     65.1985: real time     65.7230

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) : 0.3760136E-03  (-0.3118289E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1097435 magnetization 

 Broyden mixing:
  rms(total) = 0.37473E-02    rms(broyden)= 0.37473E-02
  rms(prec ) = 0.56496E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4469
  2.6687  2.3768  1.5555  1.5555  0.9175  0.9175  0.8638  0.7197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364165.84007072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.04313904
  PAW double counting   =     21684.21182033   -21734.25082894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2678.52166665
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85760324 eV

  energy without entropy =     -479.85760324  energy(sigma->0) =     -479.85760324


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




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


    POTLOK:  cpu time      0.6301: real time      0.6347
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     61.0542: real time     61.5524
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.2419: real time      2.2568
    MIXING:  cpu time      0.0249: real time      0.0250
    --------------------------------------------
      LOOP:  cpu time     63.9583: real time     64.4760

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) : 0.4860330E-03  (-0.5140611E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1097393 magnetization 

 Broyden mixing:
  rms(total) = 0.28867E-02    rms(broyden)= 0.28867E-02
  rms(prec ) = 0.49696E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5951
  3.2781  2.5560  2.2721  1.4108  1.2652  0.9431  0.9431  0.8437  0.8437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364168.13649941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.05437197
  PAW double counting   =     21679.83925679   -21729.88215067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2676.23209959
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85711721 eV

  energy without entropy =     -479.85711721  energy(sigma->0) =     -479.85711721


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




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


    POTLOK:  cpu time      0.6325: real time      0.6358
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     62.4867: real time     63.0088
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.2425: real time      2.2577
    MIXING:  cpu time      0.0272: real time      0.0273
    --------------------------------------------
      LOOP:  cpu time     65.3956: real time     65.9364

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) : 0.1231439E-02  (-0.3711863E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1094923 magnetization 

 Broyden mixing:
  rms(total) = 0.28529E-02    rms(broyden)= 0.28529E-02
  rms(prec ) = 0.45643E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5778
  3.5184  2.5840  2.3315  1.4632  1.4632  0.9236  0.9236  0.8967  0.8369  0.8369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364174.76862598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.08255770
  PAW double counting   =     21674.54800444   -21724.59930818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2669.61851744
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85588577 eV

  energy without entropy =     -479.85588577  energy(sigma->0) =     -479.85588577


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




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


    POTLOK:  cpu time      0.6330: real time      0.6409
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     62.1663: real time     62.6926
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      2.2354: real time      2.2506
    MIXING:  cpu time      0.0258: real time      0.0260
    --------------------------------------------
      LOOP:  cpu time     65.0681: real time     65.6176

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) : 0.6456807E-03  (-0.4404968E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1091026 magnetization 

 Broyden mixing:
  rms(total) = 0.22638E-02    rms(broyden)= 0.22638E-02
  rms(prec ) = 0.39249E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7532
  5.2327  2.6401  2.3538  1.9873  1.4922  0.9926  0.9926  0.9564  0.9564  0.8408
  0.8408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364179.66961602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.08876012
  PAW double counting   =     21676.90946995   -21726.96093945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2664.72291839
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85524009 eV

  energy without entropy =     -479.85524009  energy(sigma->0) =     -479.85524009


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




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


    POTLOK:  cpu time      0.6337: real time      0.6376
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     67.0806: real time     67.6520
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.2330: real time      2.2521
    MIXING:  cpu time      0.0262: real time      0.0264
    --------------------------------------------
      LOOP:  cpu time     69.9802: real time     70.5748

 eigenvalue-minimisations  :  4088
 total energy-change (2. order) : 0.1214959E-02  (-0.4041151E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1091911 magnetization 

 Broyden mixing:
  rms(total) = 0.16328E-02    rms(broyden)= 0.16328E-02
  rms(prec ) = 0.31736E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0017
  8.0158  2.8435  2.5842  2.2740  1.4090  1.4090  0.9133  0.9133  0.9821  0.9821
  0.8470  0.8470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364188.34461130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.08626110
  PAW double counting   =     21678.62349216   -21728.67024264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2656.04892815
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85402513 eV

  energy without entropy =     -479.85402513  energy(sigma->0) =     -479.85402513


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




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


    POTLOK:  cpu time      0.6305: real time      0.6354
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     60.8094: real time     61.3392
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.2371: real time      2.2532
    MIXING:  cpu time      0.0266: real time      0.0267
    --------------------------------------------
      LOOP:  cpu time     63.7101: real time     64.2610

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) : 0.6945598E-03  (-0.6901761E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1094049 magnetization 

 Broyden mixing:
  rms(total) = 0.21659E-02    rms(broyden)= 0.21659E-02
  rms(prec ) = 0.32412E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9092
  8.3138  2.9244  2.5593  2.2203  1.4085  1.4085  0.9548  0.9548  1.0673  0.9426
  0.8558  0.8558  0.3540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364194.13564316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.08327962
  PAW double counting   =     21680.42194119   -21730.46503762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2650.25787429
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85333057 eV

  energy without entropy =     -479.85333057  energy(sigma->0) =     -479.85333057


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




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


    POTLOK:  cpu time      0.6314: real time      0.6354
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     61.1329: real time     61.6474
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.2310: real time      2.2496
    MIXING:  cpu time      0.0279: real time      0.0281
    --------------------------------------------
      LOOP:  cpu time     64.0295: real time     64.5668

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) : 0.1112396E-03  (-0.1970288E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1090489 magnetization 

 Broyden mixing:
  rms(total) = 0.20116E-02    rms(broyden)= 0.20115E-02
  rms(prec ) = 0.30150E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8580
  8.2464  2.8365  2.5162  2.2170  1.4028  1.0332  1.0332  1.1988  1.0021  1.0021
  0.8634  0.8634  0.8986  0.8986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364197.54606024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09016232
  PAW double counting   =     21680.93398414   -21730.97879167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2646.85251757
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85321933 eV

  energy without entropy =     -479.85321933  energy(sigma->0) =     -479.85321933


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




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


    POTLOK:  cpu time      0.6307: real time      0.6354
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     66.9386: real time     67.5489
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.2317: real time      2.2492
    MIXING:  cpu time      0.0292: real time      0.0294
    --------------------------------------------
      LOOP:  cpu time     69.8367: real time     70.4696

 eigenvalue-minimisations  :  4128
 total energy-change (2. order) : 0.1715151E-04  (-0.5543319E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1089007 magnetization 

 Broyden mixing:
  rms(total) = 0.13012E-02    rms(broyden)= 0.13012E-02
  rms(prec ) = 0.24847E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0845
 11.0578  3.1061  2.5553  2.3334  1.7703  1.7703  1.3298  1.3298  0.9301  0.9301
  0.9149  0.9149  0.8418  0.8418  0.6408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364200.04666302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09249381
  PAW double counting   =     21679.16497494   -21729.21037028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2644.35364133
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85320218 eV

  energy without entropy =     -479.85320218  energy(sigma->0) =     -479.85320218


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




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


    POTLOK:  cpu time      0.6311: real time      0.6353
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     79.9411: real time     80.6538
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.2341: real time      2.2484
    MIXING:  cpu time      0.0286: real time      0.0287
    --------------------------------------------
      LOOP:  cpu time     82.8421: real time     83.5735

 eigenvalue-minimisations  :  4816
 total energy-change (2. order) : 0.3217226E-03  (-0.9056739E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1088405 magnetization 

 Broyden mixing:
  rms(total) = 0.15412E-02    rms(broyden)= 0.15412E-02
  rms(prec ) = 0.23843E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1481
 12.5736  3.4770  2.5386  2.5386  1.9550  1.5300  1.2475  1.2475  1.1304  1.1304
  0.9081  0.9081  0.8589  0.8589  0.7338  0.7338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364207.37597491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09149902
  PAW double counting   =     21678.22560515   -21728.26883462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2637.02517879
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85288046 eV

  energy without entropy =     -479.85288046  energy(sigma->0) =     -479.85288046


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




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


    POTLOK:  cpu time      0.6273: real time      0.6344
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     60.0180: real time     60.5072
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      2.2347: real time      2.2547
    MIXING:  cpu time      0.0291: real time      0.0293
    --------------------------------------------
      LOOP:  cpu time     62.9164: real time     63.4330

 eigenvalue-minimisations  :  3528
 total energy-change (2. order) : 0.7020255E-04  (-0.1511985E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1088703 magnetization 

 Broyden mixing:
  rms(total) = 0.18095E-02    rms(broyden)= 0.18095E-02
  rms(prec ) = 0.24395E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1225
 12.9239  3.6959  2.6321  2.5207  1.8600  1.4568  1.4568  1.5958  1.1219  1.1219
  0.9269  0.9269  0.8768  0.8768  0.7912  0.7912  0.5069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364211.15423588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09325428
  PAW double counting   =     21677.37254883   -21727.41610668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2633.24827449
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85281025 eV

  energy without entropy =     -479.85281025  energy(sigma->0) =     -479.85281025


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




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


    POTLOK:  cpu time      0.6312: real time      0.6349
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     70.1461: real time     70.7298
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.2345: real time      2.2523
    MIXING:  cpu time      0.0303: real time      0.0304
    --------------------------------------------
      LOOP:  cpu time     73.0489: real time     73.6542

 eigenvalue-minimisations  :  4272
 total energy-change (2. order) : 0.2492640E-04  (-0.9498352E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1088926 magnetization 

 Broyden mixing:
  rms(total) = 0.10873E-02    rms(broyden)= 0.10873E-02
  rms(prec ) = 0.18045E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4135
 15.9391  6.0086  2.8797  2.4860  2.1942  1.7363  1.7363  1.4582  1.0067  1.0067
  1.1370  0.9616  0.9616  0.9022  0.7876  0.7876  0.8102  0.6443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364215.30770161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09242998
  PAW double counting   =     21677.14363688   -21727.18686942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2629.09428485
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85278533 eV

  energy without entropy =     -479.85278533  energy(sigma->0) =     -479.85278533


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




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


    POTLOK:  cpu time      0.6283: real time      0.6336
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     69.6836: real time     70.3117
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.2341: real time      2.2512
    MIXING:  cpu time      0.0312: real time      0.0314
    --------------------------------------------
      LOOP:  cpu time     72.5836: real time     73.2343

 eigenvalue-minimisations  :  4328
 total energy-change (2. order) : 0.1398734E-03  (-0.7865161E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1089593 magnetization 

 Broyden mixing:
  rms(total) = 0.92711E-03    rms(broyden)= 0.92711E-03
  rms(prec ) = 0.14909E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4889
 17.6724  6.5695  2.9373  2.3879  2.3879  1.5223  1.5223  1.3880  1.3880  1.4026
  1.4026  0.9590  0.9590  0.8919  0.8919  0.8073  0.8073  0.7812  0.6107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364222.81982386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09459482
  PAW double counting   =     21676.86809009   -21726.91227319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2621.58323702
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85264545 eV

  energy without entropy =     -479.85264545  energy(sigma->0) =     -479.85264545


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




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


    POTLOK:  cpu time      0.6295: real time      0.6333
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     59.5767: real time     60.0978
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      2.2350: real time      2.2509
    MIXING:  cpu time      0.0325: real time      0.0329
    --------------------------------------------
      LOOP:  cpu time     62.4806: real time     63.0217

 eigenvalue-minimisations  :  3488
 total energy-change (2. order) :-0.1682022E-04  (-0.4696979E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1090571 magnetization 

 Broyden mixing:
  rms(total) = 0.14701E-02    rms(broyden)= 0.14701E-02
  rms(prec ) = 0.18069E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3985
 17.9469  6.7204  2.9524  2.3986  2.3986  1.5548  1.5548  1.4577  1.4577  1.3581
  1.3581  0.9565  0.9565  0.8787  0.8787  0.8125  0.8125  0.7792  0.6086  0.1276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364225.33545396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09621627
  PAW double counting   =     21677.24969743   -21727.29428649
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2619.06883921
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85266227 eV

  energy without entropy =     -479.85266227  energy(sigma->0) =     -479.85266227


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




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


    POTLOK:  cpu time      0.6290: real time      0.6344
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     61.1269: real time     61.6116
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.2248: real time      2.2441
    MIXING:  cpu time      0.0343: real time      0.0346
    --------------------------------------------
      LOOP:  cpu time     64.0217: real time     64.5313

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) :-0.1002955E-04  (-0.1052714E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1090286 magnetization 

 Broyden mixing:
  rms(total) = 0.14726E-02    rms(broyden)= 0.14726E-02
  rms(prec ) = 0.17932E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3095
 17.8942  6.7355  2.9746  2.4501  2.3574  1.6965  1.6965  1.3749  1.3749  1.3295
  1.3295  0.9511  0.9511  0.8178  0.8178  0.8493  0.8493  0.8130  0.6102  0.3133
  0.3133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364226.11477866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09684684
  PAW double counting   =     21677.00136890   -21727.04615173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2618.28996135
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85267230 eV

  energy without entropy =     -479.85267230  energy(sigma->0) =     -479.85267230


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




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


    POTLOK:  cpu time      0.6295: real time      0.6341
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     59.8020: real time     60.2989
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.2397: real time      2.2547
    MIXING:  cpu time      0.0349: real time      0.0350
    --------------------------------------------
      LOOP:  cpu time     62.7125: real time     63.2292

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) :-0.5846061E-05  (-0.7774282E-06)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1090350 magnetization 

 Broyden mixing:
  rms(total) = 0.12744E-02    rms(broyden)= 0.12744E-02
  rms(prec ) = 0.16273E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3571
 18.9605  7.6009  3.0173  2.4150  2.4150  1.6812  1.6812  1.3220  1.3220  1.3747
  1.3747  0.8071  0.8071  0.9432  0.9432  0.9176  0.8568  0.8568  0.7902  0.7902
  0.6137  0.3667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364226.31685342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09724330
  PAW double counting   =     21676.82292875   -21726.86777897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2618.08822151
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85267815 eV

  energy without entropy =     -479.85267815  energy(sigma->0) =     -479.85267815


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




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


    POTLOK:  cpu time      0.6316: real time      0.6352
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     62.7483: real time     63.2457
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.2361: real time      2.2522
    MIXING:  cpu time      0.0353: real time      0.0355
    --------------------------------------------
      LOOP:  cpu time     65.6576: real time     66.1749

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) :-0.1095335E-04  (-0.6575931E-06)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1090324 magnetization 

 Broyden mixing:
  rms(total) = 0.90939E-03    rms(broyden)= 0.90938E-03
  rms(prec ) = 0.13005E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6301
 23.4912  9.0603  3.3528  2.6523  2.6523  2.2248  1.4793  1.4793  1.3669  1.3669
  1.2821  1.2821  1.0403  0.9310  0.9310  0.9351  0.9351  0.7148  0.7148  0.7389
  0.7389  0.6337  0.4884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364228.68844501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09749735
  PAW double counting   =     21677.21149531   -21727.25617143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2615.71706903
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85268910 eV

  energy without entropy =     -479.85268910  energy(sigma->0) =     -479.85268910


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




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


    POTLOK:  cpu time      0.6338: real time      0.6377
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     59.6873: real time     60.2158
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.2305: real time      2.2496
    MIXING:  cpu time      0.0365: real time      0.0367
    --------------------------------------------
      LOOP:  cpu time     62.5946: real time     63.1462

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) :-0.3687272E-04  (-0.4698707E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1089849 magnetization 

 Broyden mixing:
  rms(total) = 0.15610E-02    rms(broyden)= 0.15610E-02
  rms(prec ) = 0.17484E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6918
 25.1142  9.3961  4.0161  2.9053  2.5775  2.2643  1.7884  1.7884  1.4265  1.4265
  0.7839  0.7839  1.1146  1.1146  0.9162  0.9162  0.9771  0.9771  0.8909  0.8207
  0.7705  0.7705  0.6202  0.4425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364232.93890137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09727422
  PAW double counting   =     21677.93942224   -21727.98308253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2611.46744223
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85272598 eV

  energy without entropy =     -479.85272598  energy(sigma->0) =     -479.85272598


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




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


    POTLOK:  cpu time      0.6325: real time      0.6360
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     62.2568: real time     62.7620
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.2292: real time      2.2440
    MIXING:  cpu time      0.0391: real time      0.0393
    --------------------------------------------
      LOOP:  cpu time     65.1637: real time     65.6874

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) :-0.9546380E-05  (-0.5593129E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1089791 magnetization 

 Broyden mixing:
  rms(total) = 0.18910E-02    rms(broyden)= 0.18910E-02
  rms(prec ) = 0.20186E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6717
 25.6777  9.5448  4.4125  2.9318  2.5702  2.2588  1.9241  1.9241  0.9268  0.9268
  1.3584  1.3584  1.1733  1.1733  0.9653  0.9653  0.8657  0.8657  0.8983  0.7831
  0.7831  0.7002  0.7002  0.6443  0.4606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364235.10438580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09599090
  PAW double counting   =     21678.41653748   -21728.45942383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2609.30145797
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85273552 eV

  energy without entropy =     -479.85273552  energy(sigma->0) =     -479.85273552


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




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


    POTLOK:  cpu time      0.6335: real time      0.6372
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     62.6911: real time     63.1810
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.2397: real time      2.2549
    MIXING:  cpu time      0.0395: real time      0.0398
    --------------------------------------------
      LOOP:  cpu time     65.6102: real time     66.1191

 eigenvalue-minimisations  :  3752
 total energy-change (2. order) :-0.6359016E-05  (-0.1042672E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1090297 magnetization 

 Broyden mixing:
  rms(total) = 0.15944E-02    rms(broyden)= 0.15944E-02
  rms(prec ) = 0.17236E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6034
 25.6901  9.6006  4.5655  2.9365  2.5654  2.2529  1.9104  1.9104  0.9490  0.9490
  1.3479  1.3479  1.2027  1.2027  0.9649  0.9649  0.8966  0.8966  0.8944  0.7931
  0.7578  0.7578  0.6155  0.6341  0.6341  0.4472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364236.21083407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09649167
  PAW double counting   =     21678.56943407   -21728.61250711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2608.19533014
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85274188 eV

  energy without entropy =     -479.85274188  energy(sigma->0) =     -479.85274188


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




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


    POTLOK:  cpu time      0.6303: real time      0.6339
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     59.8241: real time     60.3232
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.2317: real time      2.2470
    MIXING:  cpu time      0.0409: real time      0.0412
    --------------------------------------------
      LOOP:  cpu time     62.7334: real time     63.2519

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) :-0.3889632E-05  (-0.5034498E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1090037 magnetization 

 Broyden mixing:
  rms(total) = 0.15266E-02    rms(broyden)= 0.15266E-02
  rms(prec ) = 0.16579E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6026
 26.3923 10.1254  4.9861  2.8879  2.5523  2.2935  1.9614  1.9614  1.4023  1.4023
  0.8090  0.8090  0.8905  0.8905  1.1035  1.1035  0.9650  0.9650  0.9029  0.9029
  0.8531  0.8531  0.7631  0.7631  0.6389  0.6389  0.4536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364236.47435325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09740938
  PAW double counting   =     21678.53781790   -21728.58109416
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2607.93252933
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85274577 eV

  energy without entropy =     -479.85274577  energy(sigma->0) =     -479.85274577


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




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


    POTLOK:  cpu time      0.6307: real time      0.6344
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.4208: real time     45.8044
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     46.0581: real time     46.4453

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) : 0.3771493E-06  (-0.5637120E-07)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1090037 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364236.86346280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09708646
  PAW double counting   =     21678.33920365   -21728.38233309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2607.54324331
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85274539 eV

  energy without entropy =     -479.85274539  energy(sigma->0) =     -479.85274539


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




 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 -58.1036       2 -58.1378       3 -58.1337       4 -58.1713       5 -58.1659
       6 -58.1598       7 -58.1696       8 -58.1524       9 -58.1452      10 -58.1659
      11 -58.1696      12 -58.1408      13 -58.1598      14 -58.1305      15 -58.1305
      16 -58.1452      17 -58.1524      18 -58.1408      19 -58.1337      20 -58.1393
      21 -58.1713      22 -58.1378      23 -58.1393      24 -58.1036      25 -41.8409
      26 -41.8113      27 -41.8320      28 -41.8422      29 -41.8244      30 -41.8377
      31 -41.8085      32 -41.8422      33 -41.8320      34 -41.8377      35 -41.8314
      36 -41.7945      37 -41.8168      38 -41.8065      39 -41.8030      40 -41.8244
      41 -41.8168      42 -41.8314      43 -41.8409      44 -41.8113      45 -41.8085
      46 -41.8065      47 -41.8030      48 -41.7945      49 -71.7241      50 -71.7310
      51 -71.7296      52 -71.7283      53 -71.7354      54 -71.7613      55 -71.7499
      56 -71.7207      57 -71.7189      58 -71.7241      59 -71.7283      60 -71.7296
      61 -71.7310      62 -71.7354      63 -71.7425      64 -71.7499      65 -71.7559
      66 -71.7596      67 -71.7189      68 -71.7613      69 -71.7596      70 -71.7559
      71 -71.7425      72 -71.7207
 
 
 
 E-fermi :  -6.1557     XC(G=0):  -4.3102     alpha+bet : -2.9594

 Fermi energy:        -6.1557332293

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.0690      2.00000
      2     -21.0524      2.00000
      3     -21.0392      2.00000
      4     -21.0295      2.00000
      5     -21.0183      2.00000
      6     -21.0043      2.00000
      7     -20.9889      2.00000
      8     -20.9726      2.00000
      9     -20.9554      2.00000
     10     -20.9377      2.00000
     11     -20.9201      2.00000
     12     -20.9029      2.00000
     13     -20.8865      2.00000
     14     -20.8712      2.00000
     15     -20.8571      2.00000
     16     -20.8446      2.00000
     17     -20.8337      2.00000
     18     -20.8250      2.00000
     19     -20.8160      2.00000
     20     -20.8140      2.00000
     21     -20.7989      2.00000
     22     -20.7989      2.00000
     23     -20.7847      2.00000
     24     -20.7847      2.00000
     25     -12.0791      2.00000
     26     -12.0676      2.00000
     27     -12.0568      2.00000
     28     -12.0487      2.00000
     29     -12.0430      2.00000
     30     -12.0375      2.00000
     31     -12.0312      2.00000
     32     -12.0250      2.00000
     33     -12.0247      2.00000
     34     -12.0191      2.00000
     35     -12.0156      2.00000
     36     -12.0137      2.00000
     37     -12.0085      2.00000
     38     -12.0084      2.00000
     39     -12.0016      2.00000
     40     -12.0013      2.00000
     41     -11.9929      2.00000
     42     -11.9928      2.00000
     43     -11.9879      2.00000
     44     -11.9879      2.00000
     45     -11.9798      2.00000
     46     -11.9798      2.00000
     47     -11.9743      2.00000
     48     -11.9743      2.00000
     49      -8.1263      2.00000
     50      -8.1258      2.00000
     51      -8.1192      2.00000
     52      -8.1133      2.00000
     53      -8.1064      2.00000
     54      -8.0999      2.00000
     55      -8.0952      2.00000
     56      -8.0918      2.00000
     57      -8.0891      2.00000
     58      -8.0852      2.00000
     59      -8.0769      2.00000
     60      -8.0635      2.00000
     61      -8.0460      2.00000
     62      -8.0254      2.00000
     63      -8.0026      2.00000
     64      -7.9788      2.00000
     65      -7.9550      2.00000
     66      -7.9320      2.00000
     67      -7.9109      2.00000
     68      -7.8921      2.00000
     69      -7.8746      2.00000
     70      -7.8683      2.00000
     71      -7.8460      2.00000
     72      -7.8457      2.00000
     73      -7.5533      2.00000
     74      -7.5240      2.00000
     75      -7.4970      2.00000
     76      -7.4631      2.00000
     77      -7.4182      2.00000
     78      -7.3652      2.00000
     79      -7.3049      2.00000
     80      -7.2381      2.00000
     81      -7.1657      2.00000
     82      -7.1561      2.00000
     83      -7.1557      2.00000
     84      -7.1404      2.00000
     85      -7.1340      2.00000
     86      -7.1245      2.00000
     87      -7.1182      2.00000
     88      -7.1136      2.00000
     89      -7.1053      2.00000
     90      -7.0889      2.00000
     91      -7.0870      2.00000
     92      -7.0593      2.00000
     93      -7.0235      2.00000
     94      -7.0091      2.00000
     95      -6.9804      2.00000
     96      -6.9305      2.00000
     97      -6.9276      2.00000
     98      -6.8749      2.00000
     99      -6.8459      2.00000
    100      -6.8144      2.00000
    101      -6.7652      2.00000
    102      -6.7502      2.00000
    103      -6.6869      2.00000
    104      -6.6838      2.00000
    105      -6.6169      2.00000
    106      -6.6123      2.00000
    107      -6.5516      2.00000
    108      -6.5425      2.00000
    109      -6.4902      2.00000
    110      -6.4786      2.00000
    111      -6.4364      2.00000
    112      -6.4215      2.00000
    113      -6.3924      2.00000
    114      -6.3718      2.00000
    115      -6.3522      2.00000
    116      -6.3413      2.00000
    117      -6.3314      2.00000
    118      -6.3017      2.00000
    119      -6.2706      2.00000
    120      -6.2659      2.00000
    121       1.0386      0.00000
    122       1.0705      0.00000
    123       1.1017      0.00000
    124       1.1420      0.00000
    125       1.1953      0.00000
    126       1.2584      0.00000
    127       1.3308      0.00000
    128       1.3808      0.00000
    129       1.3813      0.00000
    130       1.4069      0.00000
    131       1.4117      0.00000
    132       1.4131      0.00000
    133       1.4240      0.00000
    134       1.4425      0.00000
    135       1.4492      0.00000
    136       1.4703      0.00000
    137       1.4944      0.00000
    138       1.4966      0.00000
    139       1.5003      0.00000
    140       1.5275      0.00000
    141       1.5348      0.00000
    142       1.5553      0.00000
    143       1.5951      0.00000
    144       1.6304      0.00000
    145       1.6950      0.00000
    146       1.7180      0.00000
    147       1.7984      0.00000
    148       1.8157      0.00000
    149       1.9039      0.00000
    150       1.9192      0.00000
    151       2.0097      0.00000
    152       2.0178      0.00000
    153       2.0813      0.00000
    154       2.1142      0.00000
    155       2.1144      0.00000
    156       2.1869      0.00000
    157       2.2162      0.00000
    158       2.2585      0.00000
    159       2.3128      0.00000
    160       2.3181      0.00000

 k-point     2 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.0436      2.00000
      2     -21.0279      2.00000
      3     -21.0152      2.00000
      4     -21.0063      2.00000
      5     -20.9968      2.00000
      6     -20.9848      2.00000
      7     -20.9716      2.00000
      8     -20.9578      2.00000
      9     -20.9433      2.00000
     10     -20.9286      2.00000
     11     -20.9141      2.00000
     12     -20.9001      2.00000
     13     -20.8869      2.00000
     14     -20.8747      2.00000
     15     -20.8639      2.00000
     16     -20.8546      2.00000
     17     -20.8466      2.00000
     18     -20.8421      2.00000
     19     -20.8325      2.00000
     20     -20.8322      2.00000
     21     -20.8178      2.00000
     22     -20.8178      2.00000
     23     -20.8055      2.00000
     24     -20.8055      2.00000
     25     -12.0789      2.00000
     26     -12.0657      2.00000
     27     -12.0541      2.00000
     28     -12.0459      2.00000
     29     -12.0396      2.00000
     30     -12.0337      2.00000
     31     -12.0326      2.00000
     32     -12.0250      2.00000
     33     -12.0217      2.00000
     34     -12.0177      2.00000
     35     -12.0116      2.00000
     36     -12.0110      2.00000
     37     -12.0046      2.00000
     38     -12.0042      2.00000
     39     -11.9999      2.00000
     40     -11.9999      2.00000
     41     -11.9900      2.00000
     42     -11.9899      2.00000
     43     -11.9862      2.00000
     44     -11.9861      2.00000
     45     -11.9739      2.00000
     46     -11.9739      2.00000
     47     -11.9706      2.00000
     48     -11.9706      2.00000
     49      -8.1839      2.00000
     50      -8.1621      2.00000
     51      -8.1451      2.00000
     52      -8.1292      2.00000
     53      -8.1106      2.00000
     54      -8.0925      2.00000
     55      -8.0793      2.00000
     56      -8.0719      2.00000
     57      -8.0655      2.00000
     58      -8.0578      2.00000
     59      -8.0503      2.00000
     60      -8.0425      2.00000
     61      -8.0332      2.00000
     62      -8.0219      2.00000
     63      -8.0087      2.00000
     64      -7.9943      2.00000
     65      -7.9798      2.00000
     66      -7.9658      2.00000
     67      -7.9531      2.00000
     68      -7.9447      2.00000
     69      -7.9290      2.00000
     70      -7.9281      2.00000
     71      -7.9087      2.00000
     72      -7.9087      2.00000
     73      -7.5725      2.00000
     74      -7.5724      2.00000
     75      -7.5345      2.00000
     76      -7.5345      2.00000
     77      -7.4972      2.00000
     78      -7.4961      2.00000
     79      -7.4536      2.00000
     80      -7.4485      2.00000
     81      -7.4066      2.00000
     82      -7.3936      2.00000
     83      -7.3601      2.00000
     84      -7.3550      2.00000
     85      -7.3032      2.00000
     86      -7.2357      2.00000
     87      -7.1624      2.00000
     88      -7.0901      2.00000
     89      -7.0459      2.00000
     90      -7.0312      2.00000
     91      -6.9955      2.00000
     92      -6.9838      2.00000
     93      -6.9343      2.00000
     94      -6.9299      2.00000
     95      -6.8722      2.00000
     96      -6.8692      2.00000
     97      -6.8090      2.00000
     98      -6.8063      2.00000
     99      -6.7445      2.00000
    100      -6.7433      2.00000
    101      -6.6834      2.00000
    102      -6.6769      2.00000
    103      -6.6221      2.00000
    104      -6.6130      2.00000
    105      -6.5606      2.00000
    106      -6.5534      2.00000
    107      -6.4998      2.00000
    108      -6.4988      2.00000
    109      -6.4481      2.00000
    110      -6.4473      2.00000
    111      -6.4080      2.00000
    112      -6.3851      2.00000
    113      -6.3542      2.00000
    114      -6.3480      2.00000
    115      -6.3246      2.00000
    116      -6.3207      2.00000
    117      -6.2918      2.00000
    118      -6.2915      2.00000
    119      -6.2865      2.00000
    120      -6.2863      2.00000
    121       0.9963      0.00000
    122       0.9965      0.00000
    123       1.0272      0.00000
    124       1.0288      0.00000
    125       1.0552      0.00000
    126       1.0582      0.00000
    127       1.0886      0.00000
    128       1.0900      0.00000
    129       1.1161      0.00000
    130       1.1317      0.00000
    131       1.1434      0.00000
    132       1.1527      0.00000
    133       1.2087      0.00000
    134       1.2831      0.00000
    135       1.3672      0.00000
    136       1.4552      0.00000
    137       1.5394      0.00000
    138       1.6117      0.00000
    139       1.6265      0.00000
    140       1.6470      0.00000
    141       1.6768      0.00000
    142       1.6788      0.00000
    143       1.7352      0.00000
    144       1.7421      0.00000
    145       1.8138      0.00000
    146       1.8185      0.00000
    147       1.9036      0.00000
    148       1.9045      0.00000
    149       1.9976      0.00000
    150       1.9978      0.00000
    151       2.0930      0.00000
    152       2.0935      0.00000
    153       2.1863      0.00000
    154       2.1877      0.00000
    155       2.2681      0.00000
    156       2.2805      0.00000
    157       2.3349      0.00000
    158       2.3682      0.00000
    159       2.3851      0.00000
    160       2.4532      0.00000

 k-point     3 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -20.9784      2.00000
      2     -20.9662      2.00000
      3     -20.9553      2.00000
      4     -20.9474      2.00000
      5     -20.9417      2.00000
      6     -20.9356      2.00000
      7     -20.9285      2.00000
      8     -20.9213      2.00000
      9     -20.9145      2.00000
     10     -20.9083      2.00000
     11     -20.9033      2.00000
     12     -20.9023      2.00000
     13     -20.8976      2.00000
     14     -20.8973      2.00000
     15     -20.8891      2.00000
     16     -20.8891      2.00000
     17     -20.8797      2.00000
     18     -20.8797      2.00000
     19     -20.8721      2.00000
     20     -20.8721      2.00000
     21     -20.8674      2.00000
     22     -20.8674      2.00000
     23     -20.8493      2.00000
     24     -20.8493      2.00000
     25     -12.0728      2.00000
     26     -12.0575      2.00000
     27     -12.0550      2.00000
     28     -12.0450      2.00000
     29     -12.0398      2.00000
     30     -12.0364      2.00000
     31     -12.0286      2.00000
     32     -12.0275      2.00000
     33     -12.0197      2.00000
     34     -12.0192      2.00000
     35     -12.0114      2.00000
     36     -12.0106      2.00000
     37     -12.0021      2.00000
     38     -12.0015      2.00000
     39     -11.9946      2.00000
     40     -11.9945      2.00000
     41     -11.9816      2.00000
     42     -11.9814      2.00000
     43     -11.9800      2.00000
     44     -11.9797      2.00000
     45     -11.9618      2.00000
     46     -11.9617      2.00000
     47     -11.9609      2.00000
     48     -11.9609      2.00000
     49      -8.2000      2.00000
     50      -8.1781      2.00000
     51      -8.1606      2.00000
     52      -8.1429      2.00000
     53      -8.1193      2.00000
     54      -8.0913      2.00000
     55      -8.0899      2.00000
     56      -8.0787      2.00000
     57      -8.0681      2.00000
     58      -8.0604      2.00000
     59      -8.0599      2.00000
     60      -8.0539      2.00000
     61      -8.0477      2.00000
     62      -8.0397      2.00000
     63      -8.0302      2.00000
     64      -8.0276      2.00000
     65      -8.0187      2.00000
     66      -8.0053      2.00000
     67      -7.9948      2.00000
     68      -7.9887      2.00000
     69      -7.9708      2.00000
     70      -7.9692      2.00000
     71      -7.9368      2.00000
     72      -7.9353      2.00000
     73      -7.7710      2.00000
     74      -7.7688      2.00000
     75      -7.7183      2.00000
     76      -7.7116      2.00000
     77      -7.6605      2.00000
     78      -7.6499      2.00000
     79      -7.5891      2.00000
     80      -7.5770      2.00000
     81      -7.5061      2.00000
     82      -7.4937      2.00000
     83      -7.4156      2.00000
     84      -7.4036      2.00000
     85      -7.3193      2.00000
     86      -7.3084      2.00000
     87      -7.2194      2.00000
     88      -7.2100      2.00000
     89      -7.1186      2.00000
     90      -7.1109      2.00000
     91      -7.0215      2.00000
     92      -7.0174      2.00000
     93      -6.9358      2.00000
     94      -6.8828      2.00000
     95      -6.8137      2.00000
     96      -6.8093      2.00000
     97      -6.7292      2.00000
     98      -6.7289      2.00000
     99      -6.6522      2.00000
    100      -6.6513      2.00000
    101      -6.5816      2.00000
    102      -6.5813      2.00000
    103      -6.5193      2.00000
    104      -6.5188      2.00000
    105      -6.4649      2.00000
    106      -6.4640      2.00000
    107      -6.4180      2.00000
    108      -6.4167      2.00000
    109      -6.3781      2.00000
    110      -6.3767      2.00000
    111      -6.3446      2.00000
    112      -6.3436      2.00000
    113      -6.3180      2.00000
    114      -6.3174      2.00000
    115      -6.3013      2.00000
    116      -6.3011      2.00000
    117      -6.2765      2.00000
    118      -6.2764      2.00000
    119      -6.2749      2.00000
    120      -6.2749      2.00000
    121       0.7688      0.00000
    122       0.7689      0.00000
    123       0.8110      0.00000
    124       0.8112      0.00000
    125       0.8578      0.00000
    126       0.8583      0.00000
    127       0.9204      0.00000
    128       0.9212      0.00000
    129       0.9999      0.00000
    130       1.0005      0.00000
    131       1.0912      0.00000
    132       1.0912      0.00000
    133       1.1899      0.00000
    134       1.1919      0.00000
    135       1.2920      0.00000
    136       1.2983      0.00000
    137       1.3906      0.00000
    138       1.4030      0.00000
    139       1.4574      0.00000
    140       1.5187      0.00000
    141       1.6157      0.00000
    142       1.7161      0.00000
    143       1.8177      0.00000
    144       1.8824      0.00000
    145       1.9139      0.00000
    146       1.9422      0.00000
    147       1.9953      0.00000
    148       2.0423      0.00000
    149       2.1049      0.00000
    150       2.1588      0.00000
    151       2.2202      0.00000
    152       2.2275      0.00000
    153       2.2935      0.00000
    154       2.2989      0.00000
    155       2.3666      0.00000
    156       2.3676      0.00000
    157       2.4312      0.00000
    158       2.4351      0.00000
    159       2.4894      0.00000
    160       2.4938      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.0276      2.00000
      2     -21.0120      2.00000
      3     -20.9993      2.00000
      4     -20.9903      2.00000
      5     -20.9807      2.00000
      6     -20.9687      2.00000
      7     -20.9554      2.00000
      8     -20.9415      2.00000
      9     -20.9269      2.00000
     10     -20.9121      2.00000
     11     -20.8975      2.00000
     12     -20.8834      2.00000
     13     -20.8701      2.00000
     14     -20.8578      2.00000
     15     -20.8469      2.00000
     16     -20.8374      2.00000
     17     -20.8294      2.00000
     18     -20.8248      2.00000
     19     -20.8152      2.00000
     20     -20.8149      2.00000
     21     -20.8005      2.00000
     22     -20.8005      2.00000
     23     -20.7880      2.00000
     24     -20.7880      2.00000
     25     -12.3219      2.00000
     26     -12.3117      2.00000
     27     -12.3021      2.00000
     28     -12.3019      2.00000
     29     -12.2944      2.00000
     30     -12.2917      2.00000
     31     -12.2890      2.00000
     32     -12.2849      2.00000
     33     -12.2831      2.00000
     34     -12.2810      2.00000
     35     -12.2771      2.00000
     36     -12.2770      2.00000
     37     -12.2713      2.00000
     38     -12.2711      2.00000
     39     -12.2680      2.00000
     40     -12.2678      2.00000
     41     -12.2593      2.00000
     42     -12.2593      2.00000
     43     -12.2567      2.00000
     44     -12.2567      2.00000
     45     -12.2469      2.00000
     46     -12.2469      2.00000
     47     -12.2433      2.00000
     48     -12.2433      2.00000
     49      -7.6967      2.00000
     50      -7.6967      2.00000
     51      -7.6770      2.00000
     52      -7.6769      2.00000
     53      -7.6627      2.00000
     54      -7.6622      2.00000
     55      -7.6521      2.00000
     56      -7.6512      2.00000
     57      -7.6430      2.00000
     58      -7.6389      2.00000
     59      -7.6319      2.00000
     60      -7.6238      2.00000
     61      -7.6196      2.00000
     62      -7.6113      2.00000
     63      -7.5939      2.00000
     64      -7.5729      2.00000
     65      -7.5512      2.00000
     66      -7.5299      2.00000
     67      -7.5102      2.00000
     68      -7.4927      2.00000
     69      -7.4757      2.00000
     70      -7.4701      2.00000
     71      -7.4481      2.00000
     72      -7.4479      2.00000
     73      -7.4181      2.00000
     74      -7.3906      2.00000
     75      -7.3659      2.00000
     76      -7.3360      2.00000
     77      -7.2962      2.00000
     78      -7.2494      2.00000
     79      -7.1966      2.00000
     80      -7.1384      2.00000
     81      -7.0758      2.00000
     82      -7.0516      2.00000
     83      -7.0506      2.00000
     84      -7.0369      2.00000
     85      -7.0294      2.00000
     86      -7.0206      2.00000
     87      -7.0151      2.00000
     88      -7.0104      2.00000
     89      -7.0101      2.00000
     90      -7.0012      2.00000
     91      -6.9842      2.00000
     92      -6.9605      2.00000
     93      -6.9425      2.00000
     94      -6.9308      2.00000
     95      -6.8958      2.00000
     96      -6.8742      2.00000
     97      -6.8560      2.00000
     98      -6.8117      2.00000
     99      -6.8065      2.00000
    100      -6.7637      2.00000
    101      -6.7407      2.00000
    102      -6.7127      2.00000
    103      -6.6778      2.00000
    104      -6.6597      2.00000
    105      -6.6188      2.00000
    106      -6.6058      2.00000
    107      -6.5645      2.00000
    108      -6.5529      2.00000
    109      -6.5156      2.00000
    110      -6.5027      2.00000
    111      -6.4726      2.00000
    112      -6.4585      2.00000
    113      -6.4358      2.00000
    114      -6.4227      2.00000
    115      -6.4063      2.00000
    116      -6.3877      2.00000
    117      -6.3869      2.00000
    118      -6.3798      2.00000
    119      -6.3606      2.00000
    120      -6.3585      2.00000
    121       0.8997      0.00000
    122       0.9006      0.00000
    123       0.9272      0.00000
    124       0.9369      0.00000
    125       0.9441      0.00000
    126       0.9513      0.00000
    127       0.9715      0.00000
    128       0.9729      0.00000
    129       0.9935      0.00000
    130       0.9945      0.00000
    131       1.0223      0.00000
    132       1.0263      0.00000
    133       1.0597      0.00000
    134       1.0652      0.00000
    135       1.0866      0.00000
    136       1.1111      0.00000
    137       1.1381      0.00000
    138       1.1641      0.00000
    139       1.1659      0.00000
    140       1.2136      0.00000
    141       1.2243      0.00000
    142       1.2674      0.00000
    143       1.2834      0.00000
    144       1.2913      0.00000
    145       1.3463      0.00000
    146       1.3643      0.00000
    147       1.3744      0.00000
    148       1.3875      0.00000
    149       1.4427      0.00000
    150       1.5187      0.00000
    151       1.5254      0.00000
    152       1.6111      0.00000
    153       1.6576      0.00000
    154       1.6982      0.00000
    155       1.7853      0.00000
    156       1.7983      0.00000
    157       1.8701      0.00000
    158       1.9322      0.00000
    159       1.9521      0.00000
    160       2.0279      0.00000

 k-point     5 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -21.0063      2.00000
      2     -20.9916      2.00000
      3     -20.9793      2.00000
      4     -20.9709      2.00000
      5     -20.9627      2.00000
      6     -20.9524      2.00000
      7     -20.9410      2.00000
      8     -20.9291      2.00000
      9     -20.9169      2.00000
     10     -20.9045      2.00000
     11     -20.8925      2.00000
     12     -20.8810      2.00000
     13     -20.8704      2.00000
     14     -20.8610      2.00000
     15     -20.8529      2.00000
     16     -20.8465      2.00000
     17     -20.8400      2.00000
     18     -20.8390      2.00000
     19     -20.8275      2.00000
     20     -20.8275      2.00000
     21     -20.8152      2.00000
     22     -20.8152      2.00000
     23     -20.8034      2.00000
     24     -20.8034      2.00000
     25     -12.3264      2.00000
     26     -12.3139      2.00000
     27     -12.3099      2.00000
     28     -12.3027      2.00000
     29     -12.2970      2.00000
     30     -12.2946      2.00000
     31     -12.2888      2.00000
     32     -12.2860      2.00000
     33     -12.2829      2.00000
     34     -12.2784      2.00000
     35     -12.2766      2.00000
     36     -12.2738      2.00000
     37     -12.2693      2.00000
     38     -12.2674      2.00000
     39     -12.2663      2.00000
     40     -12.2652      2.00000
     41     -12.2535      2.00000
     42     -12.2532      2.00000
     43     -12.2517      2.00000
     44     -12.2516      2.00000
     45     -12.2377      2.00000
     46     -12.2377      2.00000
     47     -12.2360      2.00000
     48     -12.2360      2.00000
     49      -7.7477      2.00000
     50      -7.7248      2.00000
     51      -7.7066      2.00000
     52      -7.6882      2.00000
     53      -7.6744      2.00000
     54      -7.6743      2.00000
     55      -7.6661      2.00000
     56      -7.6532      2.00000
     57      -7.6514      2.00000
     58      -7.6431      2.00000
     59      -7.6364      2.00000
     60      -7.6340      2.00000
     61      -7.6274      2.00000
     62      -7.6209      2.00000
     63      -7.6099      2.00000
     64      -7.5957      2.00000
     65      -7.5811      2.00000
     66      -7.5668      2.00000
     67      -7.5541      2.00000
     68      -7.5451      2.00000
     69      -7.5301      2.00000
     70      -7.5289      2.00000
     71      -7.5100      2.00000
     72      -7.5099      2.00000
     73      -7.4300      2.00000
     74      -7.4290      2.00000
     75      -7.3872      2.00000
     76      -7.3850      2.00000
     77      -7.3442      2.00000
     78      -7.3428      2.00000
     79      -7.2974      2.00000
     80      -7.2944      2.00000
     81      -7.2519      2.00000
     82      -7.2400      2.00000
     83      -7.2052      2.00000
     84      -7.2036      2.00000
     85      -7.1597      2.00000
     86      -7.1015      2.00000
     87      -7.0393      2.00000
     88      -6.9803      2.00000
     89      -6.9555      2.00000
     90      -6.9366      2.00000
     91      -6.9074      2.00000
     92      -6.8993      2.00000
     93      -6.8570      2.00000
     94      -6.8553      2.00000
     95      -6.8089      2.00000
     96      -6.8064      2.00000
     97      -6.7602      2.00000
     98      -6.7579      2.00000
     99      -6.7118      2.00000
    100      -6.7095      2.00000
    101      -6.6662      2.00000
    102      -6.6599      2.00000
    103      -6.6190      2.00000
    104      -6.6140      2.00000
    105      -6.5715      2.00000
    106      -6.5709      2.00000
    107      -6.5308      2.00000
    108      -6.5252      2.00000
    109      -6.4908      2.00000
    110      -6.4856      2.00000
    111      -6.4560      2.00000
    112      -6.4488      2.00000
    113      -6.4229      2.00000
    114      -6.4165      2.00000
    115      -6.3994      2.00000
    116      -6.3973      2.00000
    117      -6.3715      2.00000
    118      -6.3708      2.00000
    119      -6.3685      2.00000
    120      -6.3679      2.00000
    121       0.7559      0.00000
    122       0.7564      0.00000
    123       0.7922      0.00000
    124       0.7954      0.00000
    125       0.8274      0.00000
    126       0.8338      0.00000
    127       0.8739      0.00000
    128       0.8752      0.00000
    129       0.9049      0.00000
    130       0.9143      0.00000
    131       0.9231      0.00000
    132       0.9338      0.00000
    133       0.9367      0.00000
    134       0.9381      0.00000
    135       1.0088      0.00000
    136       1.0878      0.00000
    137       1.1633      0.00000
    138       1.2323      0.00000
    139       1.3011      0.00000
    140       1.3235      0.00000
    141       1.3304      0.00000
    142       1.3632      0.00000
    143       1.3698      0.00000
    144       1.3754      0.00000
    145       1.4169      0.00000
    146       1.4297      0.00000
    147       1.4346      0.00000
    148       1.4422      0.00000
    149       1.5210      0.00000
    150       1.5245      0.00000
    151       1.6067      0.00000
    152       1.6222      0.00000
    153       1.6987      0.00000
    154       1.7136      0.00000
    155       1.7927      0.00000
    156       1.7976      0.00000
    157       1.8748      0.00000
    158       1.8763      0.00000
    159       1.9302      0.00000
    160       1.9622      0.00000

 k-point     6 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -20.9523      2.00000
      2     -20.9408      2.00000
      3     -20.9303      2.00000
      4     -20.9225      2.00000
      5     -20.9170      2.00000
      6     -20.9117      2.00000
      7     -20.9056      2.00000
      8     -20.8994      2.00000
      9     -20.8938      2.00000
     10     -20.8905      2.00000
     11     -20.8885      2.00000
     12     -20.8869      2.00000
     13     -20.8814      2.00000
     14     -20.8811      2.00000
     15     -20.8729      2.00000
     16     -20.8728      2.00000
     17     -20.8642      2.00000
     18     -20.8642      2.00000
     19     -20.8583      2.00000
     20     -20.8583      2.00000
     21     -20.8538      2.00000
     22     -20.8538      2.00000
     23     -20.8338      2.00000
     24     -20.8338      2.00000
     25     -12.3320      2.00000
     26     -12.3256      2.00000
     27     -12.3165      2.00000
     28     -12.3097      2.00000
     29     -12.3038      2.00000
     30     -12.2971      2.00000
     31     -12.2950      2.00000
     32     -12.2888      2.00000
     33     -12.2862      2.00000
     34     -12.2808      2.00000
     35     -12.2760      2.00000
     36     -12.2716      2.00000
     37     -12.2654      2.00000
     38     -12.2621      2.00000
     39     -12.2567      2.00000
     40     -12.2550      2.00000
     41     -12.2433      2.00000
     42     -12.2419      2.00000
     43     -12.2413      2.00000
     44     -12.2403      2.00000
     45     -12.2223      2.00000
     46     -12.2222      2.00000
     47     -12.2216      2.00000
     48     -12.2215      2.00000
     49      -7.7771      2.00000
     50      -7.7574      2.00000
     51      -7.7419      2.00000
     52      -7.7280      2.00000
     53      -7.7101      2.00000
     54      -7.6887      2.00000
     55      -7.6841      2.00000
     56      -7.6837      2.00000
     57      -7.6800      2.00000
     58      -7.6743      2.00000
     59      -7.6684      2.00000
     60      -7.6661      2.00000
     61      -7.6621      2.00000
     62      -7.6568      2.00000
     63      -7.6526      2.00000
     64      -7.6502      2.00000
     65      -7.6472      2.00000
     66      -7.6440      2.00000
     67      -7.6425      2.00000
     68      -7.6373      2.00000
     69      -7.6269      2.00000
     70      -7.6259      2.00000
     71      -7.5473      2.00000
     72      -7.5440      2.00000
     73      -7.5171      2.00000
     74      -7.5131      2.00000
     75      -7.4787      2.00000
     76      -7.4767      2.00000
     77      -7.4372      2.00000
     78      -7.4270      2.00000
     79      -7.3844      2.00000
     80      -7.3693      2.00000
     81      -7.3205      2.00000
     82      -7.3044      2.00000
     83      -7.2475      2.00000
     84      -7.2326      2.00000
     85      -7.1680      2.00000
     86      -7.1553      2.00000
     87      -7.0845      2.00000
     88      -7.0742      2.00000
     89      -7.0000      2.00000
     90      -6.9916      2.00000
     91      -6.9154      2.00000
     92      -6.9154      2.00000
     93      -6.8462      2.00000
     94      -6.8111      2.00000
     95      -6.7545      2.00000
     96      -6.7506      2.00000
     97      -6.6870      2.00000
     98      -6.6864      2.00000
     99      -6.6290      2.00000
    100      -6.6261      2.00000
    101      -6.5767      2.00000
    102      -6.5754      2.00000
    103      -6.5331      2.00000
    104      -6.5325      2.00000
    105      -6.4975      2.00000
    106      -6.4970      2.00000
    107      -6.4688      2.00000
    108      -6.4679      2.00000
    109      -6.4454      2.00000
    110      -6.4449      2.00000
    111      -6.4264      2.00000
    112      -6.4262      2.00000
    113      -6.4102      2.00000
    114      -6.4098      2.00000
    115      -6.4032      2.00000
    116      -6.4029      2.00000
    117      -6.3815      2.00000
    118      -6.3814      2.00000
    119      -6.3810      2.00000
    120      -6.3809      2.00000
    121       0.6217      0.00000
    122       0.6219      0.00000
    123       0.6583      0.00000
    124       0.6602      0.00000
    125       0.6950      0.00000
    126       0.7003      0.00000
    127       0.7426      0.00000
    128       0.7519      0.00000
    129       0.8017      0.00000
    130       0.8143      0.00000
    131       0.8664      0.00000
    132       0.8795      0.00000
    133       0.9332      0.00000
    134       0.9383      0.00000
    135       0.9809      0.00000
    136       0.9967      0.00000
    137       1.0127      0.00000
    138       1.0168      0.00000
    139       1.0727      0.00000
    140       1.1408      0.00000
    141       1.2099      0.00000
    142       1.2773      0.00000
    143       1.3400      0.00000
    144       1.3722      0.00000
    145       1.5964      0.00000
    146       1.5992      0.00000
    147       1.6033      0.00000
    148       1.6124      0.00000
    149       1.6338      0.00000
    150       1.6647      0.00000
    151       1.7058      0.00000
    152       1.7526      0.00000
    153       1.8011      0.00000
    154       1.8471      0.00000
    155       1.8733      0.00000
    156       1.8876      0.00000
    157       1.9112      0.00000
    158       1.9225      0.00000
    159       1.9539      0.00000
    160       1.9611      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -20.9350      2.00000
      2     -20.9227      2.00000
      3     -20.9118      2.00000
      4     -20.9039      2.00000
      5     -20.8981      2.00000
      6     -20.8919      2.00000
      7     -20.8847      2.00000
      8     -20.8775      2.00000
      9     -20.8706      2.00000
     10     -20.8643      2.00000
     11     -20.8590      2.00000
     12     -20.8574      2.00000
     13     -20.8531      2.00000
     14     -20.8527      2.00000
     15     -20.8446      2.00000
     16     -20.8446      2.00000
     17     -20.8351      2.00000
     18     -20.8351      2.00000
     19     -20.8274      2.00000
     20     -20.8274      2.00000
     21     -20.8226      2.00000
     22     -20.8226      2.00000
     23     -20.8041      2.00000
     24     -20.8041      2.00000
     25     -12.6649      2.00000
     26     -12.6627      2.00000
     27     -12.6546      2.00000
     28     -12.6532      2.00000
     29     -12.6455      2.00000
     30     -12.6447      2.00000
     31     -12.6387      2.00000
     32     -12.6382      2.00000
     33     -12.6338      2.00000
     34     -12.6335      2.00000
     35     -12.6296      2.00000
     36     -12.6294      2.00000
     37     -12.6243      2.00000
     38     -12.6243      2.00000
     39     -12.6215      2.00000
     40     -12.6215      2.00000
     41     -12.6124      2.00000
     42     -12.6124      2.00000
     43     -12.6118      2.00000
     44     -12.6118      2.00000
     45     -12.6014      2.00000
     46     -12.6014      2.00000
     47     -12.5989      2.00000
     48     -12.5989      2.00000
     49      -7.1469      2.00000
     50      -7.1469      2.00000
     51      -7.1208      2.00000
     52      -7.1207      2.00000
     53      -7.0991      2.00000
     54      -7.0987      2.00000
     55      -7.0747      2.00000
     56      -7.0738      2.00000
     57      -7.0688      2.00000
     58      -7.0468      2.00000
     59      -7.0440      2.00000
     60      -7.0425      2.00000
     61      -7.0293      2.00000
     62      -7.0118      2.00000
     63      -7.0110      2.00000
     64      -7.0086      2.00000
     65      -6.9887      2.00000
     66      -6.9782      2.00000
     67      -6.9746      2.00000
     68      -6.9617      2.00000
     69      -6.9479      2.00000
     70      -6.9422      2.00000
     71      -6.9323      2.00000
     72      -6.9187      2.00000
     73      -6.9187      2.00000
     74      -6.9037      2.00000
     75      -6.9012      2.00000
     76      -6.8884      2.00000
     77      -6.8707      2.00000
     78      -6.8690      2.00000
     79      -6.8648      2.00000
     80      -6.8450      2.00000
     81      -6.8444      2.00000
     82      -6.8370      2.00000
     83      -6.8059      2.00000
     84      -6.7856      2.00000
     85      -6.7767      2.00000
     86      -6.7725      2.00000
     87      -6.7614      2.00000
     88      -6.7523      2.00000
     89      -6.7500      2.00000
     90      -6.7439      2.00000
     91      -6.7352      2.00000
     92      -6.7265      2.00000
     93      -6.7262      2.00000
     94      -6.7169      2.00000
     95      -6.7073      2.00000
     96      -6.7064      2.00000
     97      -6.6970      2.00000
     98      -6.6901      2.00000
     99      -6.6860      2.00000
    100      -6.6777      2.00000
    101      -6.6745      2.00000
    102      -6.6704      2.00000
    103      -6.6626      2.00000
    104      -6.6605      2.00000
    105      -6.6604      2.00000
    106      -6.6504      2.00000
    107      -6.6438      2.00000
    108      -6.6438      2.00000
    109      -6.6379      2.00000
    110      -6.6291      2.00000
    111      -6.6291      2.00000
    112      -6.6251      2.00000
    113      -6.6117      2.00000
    114      -6.5977      2.00000
    115      -6.5830      2.00000
    116      -6.5678      2.00000
    117      -6.5522      2.00000
    118      -6.5430      2.00000
    119      -6.5212      2.00000
    120      -6.5202      2.00000
    121       0.2769      0.00000
    122       0.2779      0.00000
    123       0.3250      0.00000
    124       0.3313      0.00000
    125       0.3798      0.00000
    126       0.3960      0.00000
    127       0.4559      0.00000
    128       0.4831      0.00000
    129       0.5533      0.00000
    130       0.5909      0.00000
    131       0.6677      0.00000
    132       0.7123      0.00000
    133       0.7981      0.00000
    134       0.8415      0.00000
    135       0.8869      0.00000
    136       0.8869      0.00000
    137       0.9068      0.00000
    138       0.9071      0.00000
    139       0.9203      0.00000
    140       0.9217      0.00000
    141       0.9312      0.00000
    142       0.9338      0.00000
    143       0.9409      0.00000
    144       0.9409      0.00000
    145       0.9513      0.00000
    146       0.9548      0.00000
    147       0.9649      0.00000
    148       0.9704      0.00000
    149       0.9928      0.00000
    150       1.0297      0.00000
    151       1.0728      0.00000
    152       1.0907      0.00000
    153       1.0908      0.00000
    154       1.1215      0.00000
    155       1.1719      0.00000
    156       1.1943      0.00000
    157       1.2260      0.00000
    158       1.2375      0.00000
    159       1.2518      0.00000
    160       1.2752      0.00000

 k-point     8 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -20.9252      2.00000
      2     -20.9136      2.00000
      3     -20.9032      2.00000
      4     -20.8954      2.00000
      5     -20.8899      2.00000
      6     -20.8845      2.00000
      7     -20.8783      2.00000
      8     -20.8721      2.00000
      9     -20.8664      2.00000
     10     -20.8627      2.00000
     11     -20.8609      2.00000
     12     -20.8592      2.00000
     13     -20.8538      2.00000
     14     -20.8535      2.00000
     15     -20.8452      2.00000
     16     -20.8452      2.00000
     17     -20.8365      2.00000
     18     -20.8365      2.00000
     19     -20.8305      2.00000
     20     -20.8305      2.00000
     21     -20.8261      2.00000
     22     -20.8261      2.00000
     23     -20.8057      2.00000
     24     -20.8057      2.00000
     25     -12.6732      2.00000
     26     -12.6713      2.00000
     27     -12.6600      2.00000
     28     -12.6588      2.00000
     29     -12.6487      2.00000
     30     -12.6478      2.00000
     31     -12.6407      2.00000
     32     -12.6398      2.00000
     33     -12.6348      2.00000
     34     -12.6342      2.00000
     35     -12.6292      2.00000
     36     -12.6290      2.00000
     37     -12.6224      2.00000
     38     -12.6224      2.00000
     39     -12.6192      2.00000
     40     -12.6191      2.00000
     41     -12.6067      2.00000
     42     -12.6067      2.00000
     43     -12.6057      2.00000
     44     -12.6057      2.00000
     45     -12.5911      2.00000
     46     -12.5911      2.00000
     47     -12.5906      2.00000
     48     -12.5906      2.00000
     49      -7.1774      2.00000
     50      -7.1774      2.00000
     51      -7.1505      2.00000
     52      -7.1504      2.00000
     53      -7.1396      2.00000
     54      -7.1279      2.00000
     55      -7.1275      2.00000
     56      -7.1205      2.00000
     57      -7.1071      2.00000
     58      -7.1032      2.00000
     59      -7.1010      2.00000
     60      -7.0934      2.00000
     61      -7.0836      2.00000
     62      -7.0783      2.00000
     63      -7.0685      2.00000
     64      -7.0468      2.00000
     65      -7.0241      2.00000
     66      -7.0086      2.00000
     67      -6.9946      2.00000
     68      -6.9894      2.00000
     69      -6.9875      2.00000
     70      -6.9743      2.00000
     71      -6.9672      2.00000
     72      -6.9656      2.00000
     73      -6.9511      2.00000
     74      -6.9451      2.00000
     75      -6.9415      2.00000
     76      -6.9382      2.00000
     77      -6.9106      2.00000
     78      -6.9095      2.00000
     79      -6.8763      2.00000
     80      -6.8755      2.00000
     81      -6.8433      2.00000
     82      -6.8403      2.00000
     83      -6.8103      2.00000
     84      -6.8049      2.00000
     85      -6.7893      2.00000
     86      -6.7691      2.00000
     87      -6.7391      2.00000
     88      -6.7365      2.00000
     89      -6.7185      2.00000
     90      -6.7093      2.00000
     91      -6.7023      2.00000
     92      -6.6958      2.00000
     93      -6.6902      2.00000
     94      -6.6888      2.00000
     95      -6.6841      2.00000
     96      -6.6795      2.00000
     97      -6.6769      2.00000
     98      -6.6723      2.00000
     99      -6.6684      2.00000
    100      -6.6655      2.00000
    101      -6.6622      2.00000
    102      -6.6618      2.00000
    103      -6.6580      2.00000
    104      -6.6529      2.00000
    105      -6.6472      2.00000
    106      -6.6464      2.00000
    107      -6.6451      2.00000
    108      -6.6421      2.00000
    109      -6.6356      2.00000
    110      -6.6322      2.00000
    111      -6.6183      2.00000
    112      -6.6131      2.00000
    113      -6.5982      2.00000
    114      -6.5970      2.00000
    115      -6.5891      2.00000
    116      -6.5777      2.00000
    117      -6.5666      2.00000
    118      -6.5599      2.00000
    119      -6.5415      2.00000
    120      -6.5398      2.00000
    121       0.3865      0.00000
    122       0.3868      0.00000
    123       0.4290      0.00000
    124       0.4308      0.00000
    125       0.4752      0.00000
    126       0.4800      0.00000
    127       0.5379      0.00000
    128       0.5458      0.00000
    129       0.6166      0.00000
    130       0.6268      0.00000
    131       0.7045      0.00000
    132       0.7150      0.00000
    133       0.7307      0.00000
    134       0.7512      0.00000
    135       0.7653      0.00000
    136       0.7732      0.00000
    137       0.7806      0.00000
    138       0.8066      0.00000
    139       0.8145      0.00000
    140       0.8252      0.00000
    141       0.8599      0.00000
    142       0.8776      0.00000
    143       0.8901      0.00000
    144       0.9253      0.00000
    145       0.9313      0.00000
    146       0.9345      0.00000
    147       0.9741      0.00000
    148       0.9853      0.00000
    149       1.0209      0.00000
    150       1.0248      0.00000
    151       1.0374      0.00000
    152       1.0718      0.00000
    153       1.0722      0.00000
    154       1.0973      0.00000
    155       1.1132      0.00000
    156       1.1216      0.00000
    157       1.1448      0.00000
    158       1.1755      0.00000
    159       1.2047      0.00000
    160       1.2127      0.00000

 k-point     9 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -20.9019      2.00000
      2     -20.8922      2.00000
      3     -20.8834      2.00000
      4     -20.8777      2.00000
      5     -20.8763      2.00000
      6     -20.8716      2.00000
      7     -20.8708      2.00000
      8     -20.8682      2.00000
      9     -20.8652      2.00000
     10     -20.8648      2.00000
     11     -20.8597      2.00000
     12     -20.8596      2.00000
     13     -20.8531      2.00000
     14     -20.8530      2.00000
     15     -20.8466      2.00000
     16     -20.8466      2.00000
     17     -20.8425      2.00000
     18     -20.8425      2.00000
     19     -20.8376      2.00000
     20     -20.8376      2.00000
     21     -20.8335      2.00000
     22     -20.8335      2.00000
     23     -20.8086      2.00000
     24     -20.8086      2.00000
     25     -12.6869      2.00000
     26     -12.6861      2.00000
     27     -12.6706      2.00000
     28     -12.6700      2.00000
     29     -12.6575      2.00000
     30     -12.6571      2.00000
     31     -12.6484      2.00000
     32     -12.6480      2.00000
     33     -12.6391      2.00000
     34     -12.6391      2.00000
     35     -12.6285      2.00000
     36     -12.6284      2.00000
     37     -12.6179      2.00000
     38     -12.6176      2.00000
     39     -12.6090      2.00000
     40     -12.6089      2.00000
     41     -12.5963      2.00000
     42     -12.5961      2.00000
     43     -12.5930      2.00000
     44     -12.5929      2.00000
     45     -12.5751      2.00000
     46     -12.5751      2.00000
     47     -12.5734      2.00000
     48     -12.5734      2.00000
     49      -7.2513      2.00000
     50      -7.2512      2.00000
     51      -7.2245      2.00000
     52      -7.2240      2.00000
     53      -7.2026      2.00000
     54      -7.2010      2.00000
     55      -7.1805      2.00000
     56      -7.1781      2.00000
     57      -7.1681      2.00000
     58      -7.1611      2.00000
     59      -7.1577      2.00000
     60      -7.1496      2.00000
     61      -7.1441      2.00000
     62      -7.1382      2.00000
     63      -7.1346      2.00000
     64      -7.1286      2.00000
     65      -7.1144      2.00000
     66      -7.1039      2.00000
     67      -7.0920      2.00000
     68      -7.0915      2.00000
     69      -7.0735      2.00000
     70      -7.0734      2.00000
     71      -7.0113      2.00000
     72      -7.0112      2.00000
     73      -6.9293      2.00000
     74      -6.9287      2.00000
     75      -6.9001      2.00000
     76      -6.8983      2.00000
     77      -6.8744      2.00000
     78      -6.8741      2.00000
     79      -6.8499      2.00000
     80      -6.8444      2.00000
     81      -6.8282      2.00000
     82      -6.8182      2.00000
     83      -6.8105      2.00000
     84      -6.8101      2.00000
     85      -6.7979      2.00000
     86      -6.7886      2.00000
     87      -6.7745      2.00000
     88      -6.7690      2.00000
     89      -6.7415      2.00000
     90      -6.7414      2.00000
     91      -6.7387      2.00000
     92      -6.7360      2.00000
     93      -6.7143      2.00000
     94      -6.7126      2.00000
     95      -6.7003      2.00000
     96      -6.6997      2.00000
     97      -6.6895      2.00000
     98      -6.6869      2.00000
     99      -6.6725      2.00000
    100      -6.6667      2.00000
    101      -6.6649      2.00000
    102      -6.6546      2.00000
    103      -6.6414      2.00000
    104      -6.6346      2.00000
    105      -6.6308      2.00000
    106      -6.6232      2.00000
    107      -6.6149      2.00000
    108      -6.6142      2.00000
    109      -6.6086      2.00000
    110      -6.6039      2.00000
    111      -6.5982      2.00000
    112      -6.5892      2.00000
    113      -6.5870      2.00000
    114      -6.5846      2.00000
    115      -6.5831      2.00000
    116      -6.5826      2.00000
    117      -6.5656      2.00000
    118      -6.5609      2.00000
    119      -6.5462      2.00000
    120      -6.5452      2.00000
    121       0.5215      0.00000
    122       0.5384      0.00000
    123       0.5389      0.00000
    124       0.5503      0.00000
    125       0.5677      0.00000
    126       0.5723      0.00000
    127       0.5725      0.00000
    128       0.5932      0.00000
    129       0.6033      0.00000
    130       0.6044      0.00000
    131       0.6257      0.00000
    132       0.6388      0.00000
    133       0.6438      0.00000
    134       0.6507      0.00000
    135       0.6649      0.00000
    136       0.6660      0.00000
    137       0.6792      0.00000
    138       0.6847      0.00000
    139       0.6891      0.00000
    140       0.6954      0.00000
    141       0.6983      0.00000
    142       0.7111      0.00000
    143       0.7274      0.00000
    144       0.7372      0.00000
    145       0.9549      0.00000
    146       0.9675      0.00000
    147       0.9848      0.00000
    148       1.0041      0.00000
    149       1.0462      0.00000
    150       1.0491      0.00000
    151       1.0922      0.00000
    152       1.1150      0.00000
    153       1.1309      0.00000
    154       1.1636      0.00000
    155       1.1771      0.00000
    156       1.1865      0.00000
    157       1.2010      0.00000
    158       1.2028      0.00000
    159       1.2136      0.00000
    160       1.2151      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
 10.219  13.590   0.000  -0.005  -0.000  -0.000   0.019   0.000
 13.590  18.072   0.000  -0.006  -0.000  -0.000   0.025   0.000
  0.000   0.000  -4.331  -0.000  -0.000   8.472   0.000   0.000
 -0.005  -0.006  -0.000  -4.361   0.000   0.000   8.518  -0.000
 -0.000  -0.000  -0.000   0.000  -4.331   0.000  -0.000   8.472
 -0.000  -0.000   8.472   0.000   0.000 -18.707  -0.000  -0.000
  0.019   0.025   0.000   8.518  -0.000  -0.000 -18.772   0.000
  0.000   0.000   0.000  -0.000   8.472  -0.000   0.000 -18.706
 total augmentation occupancy for first ion, spin component:           1
  8.586  -3.839   0.000  -1.186  -0.002   0.000  -0.224  -0.000
 -3.839   1.841   0.000   0.762   0.002   0.000   0.136  -0.000
  0.000   0.000   1.180   0.000   0.000   0.073   0.000   0.000
 -1.186   0.762   0.000   2.362  -0.000   0.000   0.247  -0.000
 -0.002   0.002   0.000  -0.000   1.181   0.000  -0.000   0.073
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.224   0.136   0.000   0.247  -0.000   0.000   0.030  -0.000
 -0.000  -0.000   0.000  -0.000   0.073   0.000  -0.000   0.005


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


    CHARGE:  cpu time      2.2363: real time      2.2515
    FORLOC:  cpu time      0.2241: real time      0.2251
    FORNL :  cpu time     13.5493: real time     13.6639
    STRESS:  cpu time     57.3681: real time     57.8240
    FORCOR:  cpu time      0.7595: real time      0.7635
    FORHAR:  cpu time      0.3747: real time      0.3772
    MIXING:  cpu time      0.0462: real time      0.0464
    OFIELD:  cpu time      0.0002: real time      0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -4.78559

 E6    (eV) :    -3.5801
 E8    (eV) :    -1.2055
 % E8        : 25.19
    FORVDW:  cpu time      0.4525: real time      0.4549

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   147.27149   147.27149   147.27149
  Ewald  ************356531.57238363744.86993     0.00000     0.00000     0.00000
  Hartree************360871.43072362923.34229    -0.00000    -0.00000    -0.00000
  E(xc)    -940.44604  -939.90267  -904.65859     0.00000    -0.00000     0.00000
  Local  721504.39612************************     0.00000     0.00000     0.00000
  n-local  -334.50206  -334.60252  -463.07234     0.00000     0.01525    -0.00000
  augment    14.33487    14.38642    12.81039     0.00000    -0.00000     0.00000
  Kinetic  4201.70114  4200.98679  3468.01451    -0.00000     0.34055     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.86034    -5.95903    -5.32491    -0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.10849     0.06153     0.00005     0.00000     0.00000     0.00000
  in kB       0.09982     0.05662     0.00005     0.00000     0.00000     0.00000
  external pressure =        0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1741.32
      direct lattice vectors                 reciprocal lattice vectors
    86.214245714  0.000000000  0.000000000     0.011599011  0.000000000  0.000000000
     0.000000000  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
    86.214245714  4.756604528  4.246223031     0.011599011  0.210234001  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.179E+04 0.464E-13 -.137E+03   -.179E+04 0.351E-14 0.143E+03   -.430E-01 0.704E-19 -.672E+01   -.149E-01 0.396E-14 -.682E-02
   -.134E+04 0.171E-12 -.133E+03   0.134E+04 0.107E-13 0.140E+03   -.839E-04 0.109E-18 -.686E+01   0.121E-01 -.160E-13 0.656E-02
   -.150E+04 -.292E-11 -.133E+03   0.150E+04 0.317E-13 0.140E+03   -.489E-03 -.250E-18 -.686E+01   0.149E-01 0.182E-13 0.563E-02
   -.790E+02 0.288E-12 -.133E+03   0.790E+02 0.136E-13 0.140E+03   -.429E-04 -.295E-18 -.686E+01   0.237E-02 -.709E-14 0.460E-03
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   -.888E+03 0.423E-13 0.141E+03   0.888E+03 -.501E-14 -.179E+03   -.713E-02 -.142E-18 0.372E+02   0.324E-01 0.244E-13 0.504E-03
   -.224E+04 -.417E-10 0.145E+03   0.224E+04 -.946E-14 -.182E+03   -.654E-01 0.309E-19 0.373E+02   0.184E-01 -.545E-13 0.513E-02
 -----------------------------------------------------------------------------------------------
   -.411E-09 -.458E-10 -.585E+03   0.182E-11 0.814E-14 0.341E-12   0.000E+00 -.160E-17 0.585E+03   -.211E-10 0.110E-12 -.337E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     20.00000      0.00000      0.06171        -0.005316      0.000000     -0.049932
     60.18630      0.00000      0.06171        -0.000700      0.000000     -0.004952
     62.19562      2.37830      2.18482        -0.001978     -0.000000     -0.003706
     44.11178      0.00000      0.06171         0.000172      0.000000     -0.001062
     38.08384      2.37830      2.18482        -0.000691     -0.000000      0.000051
     36.07452      0.00000      0.06171        -0.000763      0.000000      0.000688
     46.12110      2.37830      2.18482         0.000480     -0.000000     -0.000640
     34.06521      2.37830      2.18482        -0.000530      0.000000      0.000703
     32.05589      0.00000      0.06171         0.000057     -0.000000      0.000147
     48.13041      0.00000      0.06171         0.000691     -0.000000      0.000051
     40.09315      0.00000      0.06171        -0.000480     -0.000000     -0.000640
     30.04658      2.37830      2.18482         0.000504      0.000000     -0.001576
     50.13973      2.37830      2.18482         0.000763      0.000000      0.000688
     64.20493      0.00000      0.06171        -0.003300      0.000000      0.010386
     22.00932      2.37830      2.18482         0.003300      0.000000      0.010386
     54.15836      2.37830      2.18482        -0.000057     -0.000000      0.000147
     52.14904      0.00000      0.06171         0.000530      0.000000      0.000703
     56.16767      0.00000      0.06171        -0.000504      0.000000     -0.001576
     24.01863      0.00000      0.06171         0.001978     -0.000000     -0.003706
     28.03726      0.00000      0.06171         0.000618     -0.000000     -0.003916
     42.10247      2.37830      2.18482        -0.000172      0.000000     -0.001062
     26.02795      2.37830      2.18482         0.000700      0.000000     -0.004952
     58.17699      2.37830      2.18482        -0.000618     -0.000000     -0.003916
     66.21425      2.37830      2.18482         0.005316      0.000000     -0.049932
     46.12110      2.37830      3.27724         0.000323      0.000000      0.000284
     56.16767      0.00000      1.15413         0.000499      0.000000      0.000253
     50.13973      2.37830      3.27724         0.000922      0.000000      0.000516
     42.10247      2.37830      3.27724        -0.000092      0.000000      0.000232
     52.14904      0.00000      1.15413         0.001073      0.000000      0.000568
     48.13041      0.00000      1.15413         0.000616      0.000000      0.000386
     58.17699      2.37830      3.27724         0.000172      0.000000     -0.000037
     44.11178      0.00000      1.15413         0.000092      0.000000      0.000232
     36.07452      0.00000      1.15413        -0.000922      0.000000      0.000516
     38.08384      2.37830      3.27724        -0.000616      0.000000      0.000386
     20.00000      0.00000      1.15413        -0.000089      0.000000      0.038985
     22.00932      2.37830      3.27724         0.001139      0.000000     -0.000506
     54.15836      2.37830      3.27724         0.000894      0.000000      0.000535
     60.18630      0.00000      1.15413         0.000015     -0.000000     -0.000071
     62.19562      2.37830      3.27724        -0.000303      0.000000      0.000199
     34.06521      2.37830      3.27724        -0.001073      0.000000      0.000568
     32.05589      0.00000      1.15413        -0.000894      0.000000      0.000535
     66.21425      2.37830      3.27724         0.000089      0.000000      0.038985
     40.09315      0.00000      1.15413        -0.000323      0.000000      0.000284
     30.04658      2.37830      3.27724        -0.000499      0.000000      0.000253
     28.03726      0.00000      1.15413        -0.000172      0.000000     -0.000037
     26.02795      2.37830      3.27724        -0.000015     -0.000000     -0.000071
     24.01863      0.00000      1.15413         0.000303      0.000000      0.000199
     64.20493      0.00000      1.15413        -0.001139      0.000000     -0.000506
     62.19562      2.37830      1.02490        -0.002829      0.000000      0.002805
     56.16767      0.00000      3.14801        -0.001864     -0.000000      0.001306
     58.17699      2.37830      1.02490        -0.001534      0.000000      0.003657
     60.18630      0.00000      3.14801        -0.001541      0.000000      0.004523
     54.15836      2.37830      1.02490        -0.002163     -0.000000     -0.000655
     42.10247      2.37830      1.02490         0.000048     -0.000000      0.000964
     50.13973      2.37830      1.02490        -0.001085      0.000000     -0.001016
     20.00000      0.00000      3.14801        -0.013514     -0.000000      0.010155
     22.00932      2.37830      1.02490         0.004734      0.000000     -0.008326
     24.01863      0.00000      3.14801         0.002829      0.000000      0.002805
     26.02795      2.37830      1.02490         0.001541      0.000000      0.004523
     28.03726      0.00000      3.14801         0.001534      0.000000      0.003657
     30.04658      2.37830      1.02490         0.001864     -0.000000      0.001306
     32.05589      0.00000      3.14801         0.002163     -0.000000     -0.000655
     34.06521      2.37830      1.02490         0.001802      0.000000     -0.001143
     36.07452      0.00000      3.14801         0.001085      0.000000     -0.001016
     38.08384      2.37830      1.02490         0.000466     -0.000000     -0.000288
     40.09315      0.00000      3.14801         0.000157      0.000000      0.000481
     64.20493      0.00000      3.14801        -0.004734      0.000000     -0.008326
     44.11178      0.00000      3.14801        -0.000048     -0.000000      0.000964
     46.12110      2.37830      1.02490        -0.000157      0.000000      0.000481
     48.13041      0.00000      3.14801        -0.000466     -0.000000     -0.000288
     52.14904      0.00000      3.14801        -0.001802      0.000000     -0.001143
     66.21425      2.37830      1.02490         0.013514     -0.000000      0.010155
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.004103


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -484.63833770 eV

  energy  without entropy=     -484.63833770  energy(sigma->0) =     -484.63833770
 


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


    POTLOK:  cpu time      0.6291: real time      0.6334


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


 writing wavefunctions
     LOOP+:  cpu time   1963.1699: real time   1979.4097
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   378486. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      76838. kBytes
   fftplans  :      42862. kBytes
   grid      :      74317. kBytes
   one-center:         55. kBytes
   wavefun   :     154414. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2006.818
                            User time (sec):     1951.508
                          System time (sec):       55.311
                         Elapsed time (sec):     2025.284
  
                   Maximum memory used (kb):      878068.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       607081
                          Major page faults:          101
                 Voluntary context switches:         2351
