 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  16:27:48
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.211  0.015-  35 1.09  56 1.16
   2  0.000  0.713  0.015-  38 1.09  52 1.16
   3  0.500  0.739  0.515-  39 1.09  49 1.16
   4  0.000  0.513  0.015-  32 1.09  68 1.16
   5  0.500  0.437  0.515-  34 1.09  65 1.16
   6  0.000  0.412  0.015-  33 1.09  64 1.16
   7  0.500  0.538  0.515-  25 1.09  69 1.16
   8  0.500  0.387  0.515-  40 1.09  63 1.16
   9  0.000  0.362  0.015-  41 1.09  62 1.16
  10  0.000  0.563  0.015-  30 1.09  70 1.16
  11  0.000  0.462  0.015-  43 1.09  66 1.16
  12  0.500  0.337  0.515-  44 1.09  61 1.16
  13  0.500  0.588  0.515-  27 1.09  55 1.16
  14  0.000  0.764  0.015-  48 1.09  67 1.16
  15  0.500  0.236  0.515-  36 1.09  57 1.16
  16  0.500  0.638  0.515-  37 1.09  53 1.16
  17  0.000  0.613  0.015-  29 1.09  71 1.16
  18  0.000  0.663  0.015-  26 1.09  50 1.16
  19  0.000  0.261  0.015-  47 1.09  58 1.16
  20  0.000  0.312  0.015-  45 1.09  60 1.16
  21  0.500  0.487  0.515-  28 1.09  54 1.16
  22  0.500  0.287  0.515-  46 1.09  59 1.16
  23  0.500  0.688  0.515-  31 1.09  51 1.16
  24  0.500  0.789  0.515-  42 1.09  72 1.16
  25  0.500  0.538  0.772-   7 1.09
  26  0.000  0.663  0.272-  18 1.09
  27  0.500  0.588  0.772-  13 1.09
  28  0.500  0.487  0.772-  21 1.09
  29  0.000  0.613  0.272-  17 1.09
  30  0.000  0.563  0.272-  10 1.09
  31  0.500  0.688  0.772-  23 1.09
  32  0.000  0.513  0.272-   4 1.09
  33  0.000  0.412  0.272-   6 1.09
  34  0.500  0.437  0.772-   5 1.09
  35  0.000  0.211  0.272-   1 1.09
  36  0.500  0.236  0.772-  15 1.09
  37  0.500  0.638  0.772-  16 1.09
  38  0.000  0.713  0.272-   2 1.09
  39  0.500  0.739  0.772-   3 1.09
  40  0.500  0.387  0.772-   8 1.09
  41  0.000  0.362  0.272-   9 1.09
  42  0.500  0.789  0.772-  24 1.09
  43  0.000  0.462  0.272-  11 1.09
  44  0.500  0.337  0.772-  12 1.09
  45  0.000  0.312  0.272-  20 1.09
  46  0.500  0.287  0.772-  22 1.09
  47  0.000  0.261  0.272-  19 1.09
  48  0.000  0.764  0.272-  14 1.09
  49  0.500  0.739  0.241-   3 1.16
  50  0.000  0.663  0.741-  18 1.16
  51  0.500  0.688  0.241-  23 1.16
  52  0.000  0.713  0.741-   2 1.16
  53  0.500  0.638  0.241-  16 1.16
  54  0.500  0.487  0.241-  21 1.16
  55  0.500  0.588  0.241-  13 1.16
  56  0.000  0.211  0.741-   1 1.16
  57  0.500  0.236  0.241-  15 1.16
  58  0.000  0.261  0.741-  19 1.16
  59  0.500  0.287  0.241-  22 1.16
  60  0.000  0.312  0.741-  20 1.16
  61  0.500  0.337  0.241-  12 1.16
  62  0.000  0.362  0.741-   9 1.16
  63  0.500  0.387  0.241-   8 1.16
  64  0.000  0.412  0.741-   6 1.16
  65  0.500  0.437  0.241-   5 1.16
  66  0.000  0.462  0.741-  11 1.16
  67  0.000  0.764  0.741-  14 1.16
  68  0.000  0.513  0.741-   4 1.16
  69  0.500  0.538  0.241-   7 1.16
  70  0.000  0.563  0.741-  10 1.16
  71  0.000  0.613  0.741-  17 1.16
  72  0.500  0.789  0.241-  24 1.16
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.0186300621
 B/A-ratio  =     1.0566344663
 C/A-ratio  =    23.5654814215
  
  Lattice vectors:
  
 A1 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,   4.2462230307)
 A3 = (   0.0000000000,  94.7009520679,   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 :    1615.9770

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 94.700952068  0.000000000     0.000000000  0.010559556  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     4.018630062 94.700952068  4.246223031     0.248841019  0.010559556  0.235503409

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.211191119  0.014532289
     0.000000000  0.713467434  0.014532289
     0.500000000  0.738581250  0.514532289
     0.000000000  0.512556908  0.014532289
     0.500000000  0.437215461  0.514532289
     0.000000000  0.412101645  0.014532289
     0.500000000  0.537670724  0.514532289
     0.500000000  0.386987829  0.514532289
     0.000000000  0.361874013  0.014532289
     0.000000000  0.562784539  0.014532289
     0.000000000  0.462329276  0.014532289
     0.500000000  0.336760197  0.514532289
     0.500000000  0.587898355  0.514532289
     0.000000000  0.763695066  0.014532289
     0.500000000  0.236304934  0.514532289
     0.500000000  0.638125987  0.514532289
     0.000000000  0.613012171  0.014532289
     0.000000000  0.663239803  0.014532289
     0.000000000  0.261418750  0.014532289
     0.000000000  0.311646382  0.014532289
     0.500000000  0.487443092  0.514532289
     0.500000000  0.286532566  0.514532289
     0.500000000  0.688353618  0.514532289
     0.500000000  0.788808881  0.514532289
     0.500000000  0.537670724  0.771801134
     0.000000000  0.663239803  0.271801134
     0.500000000  0.587898355  0.771801134
     0.500000000  0.487443092  0.771801134
     0.000000000  0.613012171  0.271801134
     0.000000000  0.562784539  0.271801134
     0.500000000  0.688353618  0.771801134
     0.000000000  0.512556908  0.271801134
     0.000000000  0.412101645  0.271801134
     0.500000000  0.437215461  0.771801134
     0.000000000  0.211191119  0.271801134
     0.500000000  0.236304934  0.771801134
     0.500000000  0.638125987  0.771801134
     0.000000000  0.713467434  0.271801134
     0.500000000  0.738581250  0.771801134
     0.500000000  0.386987829  0.771801134
     0.000000000  0.361874013  0.271801134
     0.500000000  0.788808881  0.771801134
     0.000000000  0.462329276  0.271801134
     0.500000000  0.336760197  0.771801134
     0.000000000  0.311646382  0.271801134
     0.500000000  0.286532566  0.771801134
     0.000000000  0.261418750  0.271801134
     0.000000000  0.763695066  0.271801134
     0.500000000  0.738581250  0.241366530
     0.000000000  0.663239803  0.741366530
     0.500000000  0.688353618  0.241366530
     0.000000000  0.713467434  0.741366530
     0.500000000  0.638125987  0.241366530
     0.500000000  0.487443092  0.241366530
     0.500000000  0.587898355  0.241366530
     0.000000000  0.211191119  0.741366530
     0.500000000  0.236304934  0.241366530
     0.000000000  0.261418750  0.741366530
     0.500000000  0.286532566  0.241366530
     0.000000000  0.311646382  0.741366530
     0.500000000  0.336760197  0.241366530
     0.000000000  0.361874013  0.741366530
     0.500000000  0.386987829  0.241366530
     0.000000000  0.412101645  0.741366530
     0.500000000  0.437215461  0.241366530
     0.000000000  0.462329276  0.741366530
     0.000000000  0.763695066  0.741366530
     0.000000000  0.512556908  0.741366530
     0.500000000  0.537670724  0.241366530
     0.000000000  0.562784539  0.741366530
     0.000000000  0.613012171  0.741366530
     0.500000000  0.788808881  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:    5    1    5

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.010559556  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.047100682     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.049768204  0.010559556  0.047100682

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

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


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    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=  12480
   dimension x,y,z NGX =    40 NGY =  960 NGZ =   42
   dimension x,y,z NGXF=    80 NGYF= 1920 NGZF=   84
   support grid    NGXF=    80 NGYF= 1920 NGZF=   84
   ions per type =              24  24  24
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.85, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 33.71, 32.89 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83231.65 10.39*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     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.               =      22.44       151.46
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.866962  1.638321 10.226459  0.751624
  Thomas-Fermi vector in A             =   1.985427
 
 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 :     1615.98
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 94.700952068  0.000000000     0.000000000  0.010559556  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     4.018630062 94.700952068  4.246223031     0.248841019  0.010559556  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1615.98
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 94.700952068  0.000000000     0.000000000  0.010559556  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.00000000  0.04710068       0.080
   0.04976820  0.00000000  0.04710068       0.160
   0.09953641  0.00000000  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.04976820  0.00000000  0.09420136       0.160
   0.09953641  0.00000000  0.09420136       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.00000000  0.20000000       0.080
   0.20000000  0.00000000  0.20000000       0.160
   0.40000000  0.00000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.20000000  0.00000000  0.40000000       0.160
   0.40000000  0.00000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.21119112  0.01453229
   0.00000000  0.71346743  0.01453229
   0.50000000  0.73858125  0.51453229
   0.00000000  0.51255691  0.01453229
   0.50000000  0.43721546  0.51453229
   0.00000000  0.41210164  0.01453229
   0.50000000  0.53767072  0.51453229
   0.50000000  0.38698783  0.51453229
   0.00000000  0.36187401  0.01453229
   0.00000000  0.56278454  0.01453229
   0.00000000  0.46232928  0.01453229
   0.50000000  0.33676020  0.51453229
   0.50000000  0.58789836  0.51453229
   0.00000000  0.76369507  0.01453229
   0.50000000  0.23630493  0.51453229
   0.50000000  0.63812599  0.51453229
   0.00000000  0.61301217  0.01453229
   0.00000000  0.66323980  0.01453229
   0.00000000  0.26141875  0.01453229
   0.00000000  0.31164638  0.01453229
   0.50000000  0.48744309  0.51453229
   0.50000000  0.28653257  0.51453229
   0.50000000  0.68835362  0.51453229
   0.50000000  0.78880888  0.51453229
   0.50000000  0.53767072  0.77180113
   0.00000000  0.66323980  0.27180113
   0.50000000  0.58789836  0.77180113
   0.50000000  0.48744309  0.77180113
   0.00000000  0.61301217  0.27180113
   0.00000000  0.56278454  0.27180113
   0.50000000  0.68835362  0.77180113
   0.00000000  0.51255691  0.27180113
   0.00000000  0.41210164  0.27180113
   0.50000000  0.43721546  0.77180113
   0.00000000  0.21119112  0.27180113
   0.50000000  0.23630493  0.77180113
   0.50000000  0.63812599  0.77180113
   0.00000000  0.71346743  0.27180113
   0.50000000  0.73858125  0.77180113
   0.50000000  0.38698783  0.77180113
   0.00000000  0.36187401  0.27180113
   0.50000000  0.78880888  0.77180113
   0.00000000  0.46232928  0.27180113
   0.50000000  0.33676020  0.77180113
   0.00000000  0.31164638  0.27180113
   0.50000000  0.28653257  0.77180113
   0.00000000  0.26141875  0.27180113
   0.00000000  0.76369507  0.27180113
   0.50000000  0.73858125  0.24136653
   0.00000000  0.66323980  0.74136653
   0.50000000  0.68835362  0.24136653
   0.00000000  0.71346743  0.74136653
   0.50000000  0.63812599  0.24136653
   0.50000000  0.48744309  0.24136653
   0.50000000  0.58789836  0.24136653
   0.00000000  0.21119112  0.74136653
   0.50000000  0.23630493  0.24136653
   0.00000000  0.26141875  0.74136653
   0.50000000  0.28653257  0.24136653
   0.00000000  0.31164638  0.74136653
   0.50000000  0.33676020  0.24136653
   0.00000000  0.36187401  0.74136653
   0.50000000  0.38698783  0.24136653
   0.00000000  0.41210164  0.74136653
   0.50000000  0.43721546  0.24136653
   0.00000000  0.46232928  0.74136653
   0.00000000  0.76369507  0.74136653
   0.00000000  0.51255691  0.74136653
   0.50000000  0.53767072  0.24136653
   0.00000000  0.56278454  0.74136653
   0.00000000  0.61301217  0.74136653
   0.50000000  0.78880888  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000 20.00000000  0.06170734
   0.00000000 67.56604528  0.06170734
   2.00931503 69.94434754  2.18481886
   0.00000000 48.53962717  0.06170734
   2.00931503 41.40472037  2.18481886
   0.00000000 39.02641811  0.06170734
   2.00931503 50.91792943  2.18481886
   2.00931503 36.64811585  2.18481886
   0.00000000 34.26981358  0.06170734
   0.00000000 53.29623169  0.06170734
   0.00000000 43.78302264  0.06170734
   2.00931503 31.89151132  2.18481886
   2.00931503 55.67453396  2.18481886
   0.00000000 72.32264980  0.06170734
   2.00931503 22.37830226  2.18481886
   2.00931503 60.43113848  2.18481886
   0.00000000 58.05283622  0.06170734
   0.00000000 62.80944075  0.06170734
   0.00000000 24.75660453  0.06170734
   0.00000000 29.51320906  0.06170734
   2.00931503 46.16132490  2.18481886
   2.00931503 27.13490679  2.18481886
   2.00931503 65.18774301  2.18481886
   2.00931503 74.70095207  2.18481886
   2.00931503 50.91792943  3.27723975
   0.00000000 62.80944075  1.15412824
   2.00931503 55.67453396  3.27723975
   2.00931503 46.16132490  3.27723975
   0.00000000 58.05283622  1.15412824
   0.00000000 53.29623169  1.15412824
   2.00931503 65.18774301  3.27723975
   0.00000000 48.53962717  1.15412824
   0.00000000 39.02641811  1.15412824
   2.00931503 41.40472037  3.27723975
   0.00000000 20.00000000  1.15412824
   2.00931503 22.37830226  3.27723975
   2.00931503 60.43113848  3.27723975
   0.00000000 67.56604528  1.15412824
   2.00931503 69.94434754  3.27723975
   2.00931503 36.64811585  3.27723975
   0.00000000 34.26981358  1.15412824
   2.00931503 74.70095207  3.27723975
   0.00000000 43.78302264  1.15412824
   2.00931503 31.89151132  3.27723975
   0.00000000 29.51320906  1.15412824
   2.00931503 27.13490679  3.27723975
   0.00000000 24.75660453  1.15412824
   0.00000000 72.32264980  1.15412824
   2.00931503 69.94434754  1.02489612
   0.00000000 62.80944075  3.14800763
   2.00931503 65.18774301  1.02489612
   0.00000000 67.56604528  3.14800763
   2.00931503 60.43113848  1.02489612
   2.00931503 46.16132490  1.02489612
   2.00931503 55.67453396  1.02489612
   0.00000000 20.00000000  3.14800763
   2.00931503 22.37830226  1.02489612
   0.00000000 24.75660453  3.14800763
   2.00931503 27.13490679  1.02489612
   0.00000000 29.51320906  3.14800763
   2.00931503 31.89151132  1.02489612
   0.00000000 34.26981358  3.14800763
   2.00931503 36.64811585  1.02489612
   0.00000000 39.02641811  3.14800763
   2.00931503 41.40472037  1.02489612
   0.00000000 43.78302264  3.14800763
   0.00000000 72.32264980  3.14800763
   0.00000000 48.53962717  3.14800763
   2.00931503 50.91792943  1.02489612
   0.00000000 53.29623169  3.14800763
   0.00000000 58.05283622  3.14800763
   2.00931503 74.70095207  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   99137
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:   99162
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:   99270
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:   99105
 k-point   5 :   0.2000 0.0000 0.2000  plane waves:   99072
 k-point   6 :   0.4000 0.0000 0.2000  plane waves:   99161
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:   98920
 k-point   8 :   0.2000 0.0000 0.4000  plane waves:   98882
 k-point   9 :   0.4000 0.0000 0.4000  plane waves:   99070

 maximum and minimum number of plane-waves per node :     24826    24716

 maximum number of plane-waves:     99270
 maximum index in each direction: 
   IXMAX=    9   IYMAX=  231   IZMAX=   10
   IXMIN=  -10   IYMIN= -231   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   353781. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      71447. kBytes
   fftplans  :      39836. kBytes
   grid      :      68812. kBytes
   one-center:         55. kBytes
   wavefun   :     143631. kBytes
 
     INWAV:  cpu time      6.3154: real time      6.3532
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY =463   NGZ = 21
  (NGX  = 80   NGY  =***   NGZ  = 84)
  gives a total of 184737 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          862 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.151
 Maximum number of real-space cells 7x 1x 7
 Maximum number of reciprocal cells 1x19x 1

    FEWALD:  cpu time      0.0028: real time      0.0028


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




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


    POTLOK:  cpu time      0.5832: real time      0.5865
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     49.4740: real time     49.8454
       DOS:  cpu time      0.0013: real time      0.0016
    CHARGE:  cpu time      2.0623: real time      2.0796
    MIXING:  cpu time      0.0197: real time      0.0199
    --------------------------------------------
      LOOP:  cpu time     52.1469: real time     52.5395

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) :-0.5233666E+03  (-0.1673810E+02)
 number of electron     240.0000005 magnetization 
 augmentation part        8.1891847 magnetization 

 Broyden mixing:
  rms(total) = 0.40719E+01    rms(broyden)= 0.40719E+01
  rms(prec ) = 0.40845E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384199.43286253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       813.06687949
  PAW double counting   =      7574.13133027    -7616.59375470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3271.59095493
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -523.36660314 eV

  energy without entropy =     -523.36660314  energy(sigma->0) =     -523.36660314


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




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


    POTLOK:  cpu time      0.5898: real time      0.5940
    SETDIJ:  cpu time      0.0055: real time      0.0057
     EDDAV:  cpu time     49.2013: real time     49.5813
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.0628: real time      2.0783
    MIXING:  cpu time      0.0200: real time      0.0201
    --------------------------------------------
      LOOP:  cpu time     51.8799: real time     52.2798

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.3629227E+02  (-0.7220784E+01)
 number of electron     240.0000003 magnetization 
 augmentation part        7.4361226 magnetization 

 Broyden mixing:
  rms(total) = 0.22201E+01    rms(broyden)= 0.22201E+01
  rms(prec ) = 0.22244E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4569
  1.4569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384577.95798392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       837.94652346
  PAW double counting   =     12010.82365092   -12057.94154411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2876.99773954
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -487.07433395 eV

  energy without entropy =     -487.07433395  energy(sigma->0) =     -487.07433395


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




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


    POTLOK:  cpu time      0.5837: real time      0.5874
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     50.5148: real time     50.9021
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      2.0565: real time      2.0709
    MIXING:  cpu time      0.0202: real time      0.0202
    --------------------------------------------
      LOOP:  cpu time     53.1827: real time     53.5883

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) : 0.6992546E+01  (-0.2367161E+01)
 number of electron     240.0000004 magnetization 
 augmentation part        7.3607498 magnetization 

 Broyden mixing:
  rms(total) = 0.97780E+00    rms(broyden)= 0.97780E+00
  rms(prec ) = 0.97878E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5252
  0.9883  2.0621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384773.99162651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       851.43484139
  PAW double counting   =     17249.38240400   -17299.19183438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2684.76833197
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -480.08178822 eV

  energy without entropy =     -480.08178822  energy(sigma->0) =     -480.08178822


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




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


    POTLOK:  cpu time      0.5847: real time      0.5879
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     53.4627: real time     53.8794
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.0595: real time      2.0739
    MIXING:  cpu time      0.0208: real time      0.0209
    --------------------------------------------
      LOOP:  cpu time     56.1337: real time     56.5681

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) : 0.1862554E+00  (-0.3351014E+00)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1018836 magnetization 

 Broyden mixing:
  rms(total) = 0.30230E+00    rms(broyden)= 0.30230E+00
  rms(prec ) = 0.30279E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4754
  2.1203  0.8896  1.4164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384838.68048362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.30201953
  PAW double counting   =     20777.68965308   -20828.42498485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2623.83449618
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.89553278 eV

  energy without entropy =     -479.89553278  energy(sigma->0) =     -479.89553278


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




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


    POTLOK:  cpu time      0.5868: real time      0.5906
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     51.5190: real time     51.9322
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.0620: real time      2.0768
    MIXING:  cpu time      0.0215: real time      0.0216
    --------------------------------------------
      LOOP:  cpu time     54.1954: real time     54.6272

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) : 0.5572408E-01  (-0.3541164E-01)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0917310 magnetization 

 Broyden mixing:
  rms(total) = 0.91366E-01    rms(broyden)= 0.91366E-01
  rms(prec ) = 0.91615E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4866
  2.2897  0.9981  1.0777  1.5809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384826.73649125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.69743595
  PAW double counting   =     21500.33515993   -21550.63197338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2635.55669920
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.83980870 eV

  energy without entropy =     -479.83980870  energy(sigma->0) =     -479.83980870


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




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


    POTLOK:  cpu time      0.5876: real time      0.5913
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     56.8017: real time     57.2559
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.0503: real time      2.0676
    MIXING:  cpu time      0.0218: real time      0.0219
    --------------------------------------------
      LOOP:  cpu time     59.4673: real time     59.9426

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) :-0.5389738E-02  (-0.4034777E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1153375 magnetization 

 Broyden mixing:
  rms(total) = 0.36541E-01    rms(broyden)= 0.36541E-01
  rms(prec ) = 0.36841E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4326
  2.2474  1.5826  1.5826  0.8751  0.8751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384828.41694142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.80739280
  PAW double counting   =     21736.77292336   -21786.89582009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2634.16551234
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84519843 eV

  energy without entropy =     -479.84519843  energy(sigma->0) =     -479.84519843


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




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


    POTLOK:  cpu time      0.5906: real time      0.5942
    SETDIJ:  cpu time      0.0052: real time      0.0053
     EDDAV:  cpu time     54.1246: real time     54.5911
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.0557: real time      2.0704
    MIXING:  cpu time      0.0207: real time      0.0208
    --------------------------------------------
      LOOP:  cpu time     56.7974: real time     57.2824

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) :-0.4333816E-03  (-0.3154692E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1100188 magnetization 

 Broyden mixing:
  rms(total) = 0.19068E-01    rms(broyden)= 0.19068E-01
  rms(prec ) = 0.19513E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5717
  2.6695  2.3046  1.4514  0.9284  0.9284  1.1480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384832.26599438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.96526108
  PAW double counting   =     21698.92773831   -21749.02283475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2630.50256133
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84563182 eV

  energy without entropy =     -479.84563182  energy(sigma->0) =     -479.84563182


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




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


    POTLOK:  cpu time      0.5887: real time      0.5923
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     53.4907: real time     53.9264
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.0563: real time      2.0705
    MIXING:  cpu time      0.0216: real time      0.0217
    --------------------------------------------
      LOOP:  cpu time     56.1636: real time     56.6172

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) : 0.4439347E-04  (-0.1244664E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1089623 magnetization 

 Broyden mixing:
  rms(total) = 0.41218E-02    rms(broyden)= 0.41217E-02
  rms(prec ) = 0.55547E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5119
  2.6521  2.3252  1.4337  1.4337  0.9261  0.9261  0.8863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384836.26021451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.05921872
  PAW double counting   =     21686.83828245   -21736.87467660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2626.66095674
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84558742 eV

  energy without entropy =     -479.84558742  energy(sigma->0) =     -479.84558742


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




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


    POTLOK:  cpu time      0.5892: real time      0.5924
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     55.7435: real time     56.1898
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.0466: real time      2.0621
    MIXING:  cpu time      0.0223: real time      0.0224
    --------------------------------------------
      LOOP:  cpu time     58.4073: real time     58.8724

 eigenvalue-minimisations  :  3672
 total energy-change (2. order) : 0.3014596E-03  (-0.2640676E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1096338 magnetization 

 Broyden mixing:
  rms(total) = 0.35473E-02    rms(broyden)= 0.35473E-02
  rms(prec ) = 0.50374E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4535
  2.6671  2.3782  1.5698  1.5698  0.9187  0.9187  0.8812  0.7246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384837.72628704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.05908731
  PAW double counting   =     21684.62595579   -21734.66469487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2625.19210641
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84528596 eV

  energy without entropy =     -479.84528596  energy(sigma->0) =     -479.84528596


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




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


    POTLOK:  cpu time      0.5895: real time      0.5929
    SETDIJ:  cpu time      0.0052: real time      0.0053
     EDDAV:  cpu time     54.6060: real time     55.0365
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.0568: real time      2.0727
    MIXING:  cpu time      0.0226: real time      0.0229
    --------------------------------------------
      LOOP:  cpu time     57.2807: real time     57.7309

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) : 0.4206397E-03  (-0.4927621E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1096394 magnetization 

 Broyden mixing:
  rms(total) = 0.26765E-02    rms(broyden)= 0.26765E-02
  rms(prec ) = 0.43396E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5989
  3.3043  2.5720  2.2636  1.3859  1.2864  0.9457  0.9457  0.8433  0.8433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384839.88606144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.07035036
  PAW double counting   =     21679.76693034   -21729.80954574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2623.03929810
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84486532 eV

  energy without entropy =     -479.84486532  energy(sigma->0) =     -479.84486532


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




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


    POTLOK:  cpu time      0.5861: real time      0.5947
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     54.6749: real time     55.1303
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.0435: real time      2.0577
    MIXING:  cpu time      0.0246: real time      0.0247
    --------------------------------------------
      LOOP:  cpu time     57.3354: real time     57.8137

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) : 0.9613592E-03  (-0.2953003E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1094108 magnetization 

 Broyden mixing:
  rms(total) = 0.26588E-02    rms(broyden)= 0.26588E-02
  rms(prec ) = 0.40335E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5895
  3.5978  2.5907  2.3264  1.4754  1.4754  0.9122  0.9168  0.9168  0.8419  0.8419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384845.50922521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09559510
  PAW double counting   =     21674.79372527   -21724.84422274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2617.43253563
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84390396 eV

  energy without entropy =     -479.84390396  energy(sigma->0) =     -479.84390396


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




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


    POTLOK:  cpu time      0.5977: real time      0.6015
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     55.1018: real time     55.5511
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.0512: real time      2.0686
    MIXING:  cpu time      0.0234: real time      0.0236
    --------------------------------------------
      LOOP:  cpu time     57.7800: real time     58.2508

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) : 0.5193149E-03  (-0.3318017E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1090957 magnetization 

 Broyden mixing:
  rms(total) = 0.21014E-02    rms(broyden)= 0.21014E-02
  rms(prec ) = 0.34537E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7734
  5.3501  2.6510  2.3631  2.0500  1.4767  1.0206  1.0206  0.9519  0.9519  0.8360
  0.8360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384849.83196871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10036776
  PAW double counting   =     21677.23897174   -21727.28952685
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2613.11398784
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84338465 eV

  energy without entropy =     -479.84338465  energy(sigma->0) =     -479.84338465


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




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


    POTLOK:  cpu time      0.5913: real time      0.5959
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     59.5564: real time     60.0189
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.0523: real time      2.0672
    MIXING:  cpu time      0.0235: real time      0.0236
    --------------------------------------------
      LOOP:  cpu time     62.2295: real time     62.7116

 eigenvalue-minimisations  :  3968
 total energy-change (2. order) : 0.9403901E-03  (-0.3277053E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1092008 magnetization 

 Broyden mixing:
  rms(total) = 0.15066E-02    rms(broyden)= 0.15066E-02
  rms(prec ) = 0.27771E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0106
  8.1302  2.8849  2.5490  2.2703  1.4082  1.4082  0.9095  0.9095  1.0206  0.9422
  0.8476  0.8476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384857.56877776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09592589
  PAW double counting   =     21679.35321151   -21729.39909381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2605.37646934
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84244426 eV

  energy without entropy =     -479.84244426  energy(sigma->0) =     -479.84244426


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




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


    POTLOK:  cpu time      0.5907: real time      0.5947
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     55.2595: real time     55.6841
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.0587: real time      2.0737
    MIXING:  cpu time      0.0246: real time      0.0247
    --------------------------------------------
      LOOP:  cpu time     57.9395: real time     58.3832

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) : 0.5775972E-03  (-0.5572672E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1094161 magnetization 

 Broyden mixing:
  rms(total) = 0.20025E-02    rms(broyden)= 0.20025E-02
  rms(prec ) = 0.28878E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9143
  8.3038  2.9663  2.5428  2.2049  1.4295  1.4295  1.1029  0.9580  0.9580  0.9055
  0.8612  0.8612  0.3628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384862.58185363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09315353
  PAW double counting   =     21680.87608038   -21730.91894158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2600.36306462
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84186666 eV

  energy without entropy =     -479.84186666  energy(sigma->0) =     -479.84186666


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




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


    POTLOK:  cpu time      0.5908: real time      0.5941
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     55.0301: real time     55.6139
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.0437: real time      2.0582
    MIXING:  cpu time      0.0251: real time      0.0252
    --------------------------------------------
      LOOP:  cpu time     57.6955: real time     58.2972

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) : 0.8706011E-04  (-0.1146886E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1090614 magnetization 

 Broyden mixing:
  rms(total) = 0.15985E-02    rms(broyden)= 0.15985E-02
  rms(prec ) = 0.25015E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0763
  9.8438  2.9322  2.4937  2.3499  1.8564  1.8564  1.3495  1.2262  0.9447  0.9447
  0.8617  0.8617  0.7736  0.7736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384866.06964815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10136144
  PAW double counting   =     21681.47417970   -21731.51899758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2596.88143426
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84177960 eV

  energy without entropy =     -479.84177960  energy(sigma->0) =     -479.84177960


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




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


    POTLOK:  cpu time      0.5906: real time      0.5941
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     66.7633: real time     67.3220
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.0504: real time      2.0666
    MIXING:  cpu time      0.0263: real time      0.0264
    --------------------------------------------
      LOOP:  cpu time     69.4365: real time     70.0150

 eigenvalue-minimisations  :  4624
 total energy-change (2. order) : 0.2284418E-03  (-0.8445619E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1089009 magnetization 

 Broyden mixing:
  rms(total) = 0.13588E-02    rms(broyden)= 0.13588E-02
  rms(prec ) = 0.21571E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2270
 12.4885  3.5278  2.5348  2.4649  1.8635  1.8635  1.3331  1.2545  0.9743  0.9743
  0.9094  0.9094  0.8052  0.8052  0.6972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384872.31266137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10470397
  PAW double counting   =     21678.81722872   -21728.86140525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2590.64217648
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84155116 eV

  energy without entropy =     -479.84155116  energy(sigma->0) =     -479.84155116


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




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


    POTLOK:  cpu time      0.5901: real time      0.5934
    SETDIJ:  cpu time      0.0052: real time      0.0053
     EDDAV:  cpu time     54.3922: real time     54.8110
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.0496: real time      2.0644
    MIXING:  cpu time      0.0264: real time      0.0265
    --------------------------------------------
      LOOP:  cpu time     57.0652: real time     57.5022

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) : 0.1661570E-03  (-0.1653720E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1088665 magnetization 

 Broyden mixing:
  rms(total) = 0.17529E-02    rms(broyden)= 0.17529E-02
  rms(prec ) = 0.22977E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0906
 12.5133  3.5253  2.5398  2.4586  1.8591  1.8591  1.3143  1.2743  0.9741  0.9741
  0.9090  0.9090  0.8061  0.8061  0.6949  0.0321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384876.81252019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10610607
  PAW double counting   =     21678.57704518   -21728.62099307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2586.14378225
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84138500 eV

  energy without entropy =     -479.84138500  energy(sigma->0) =     -479.84138500


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




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


    POTLOK:  cpu time      0.5891: real time      0.5928
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     53.9053: real time     54.3566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.0515: real time      2.0672
    MIXING:  cpu time      0.0264: real time      0.0266
    --------------------------------------------
      LOOP:  cpu time     56.5782: real time     57.0490

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.4659705E-06  (-0.1991106E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1088681 magnetization 

 Broyden mixing:
  rms(total) = 0.17343E-02    rms(broyden)= 0.17343E-02
  rms(prec ) = 0.22631E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0083
 12.5705  3.5578  2.5371  2.5371  2.0274  1.6349  1.3248  1.2542  1.0055  1.0055
  0.9209  0.9209  0.8017  0.8017  0.6954  0.2727  0.2727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384877.22014321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10473637
  PAW double counting   =     21678.63665364   -21728.68021361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2585.73517792
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84138547 eV

  energy without entropy =     -479.84138547  energy(sigma->0) =     -479.84138547


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




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


    POTLOK:  cpu time      0.5911: real time      0.5953
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     52.6423: real time     53.0968
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.0448: real time      2.0591
    MIXING:  cpu time      0.0275: real time      0.0276
    --------------------------------------------
      LOOP:  cpu time     55.3119: real time     55.7850

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) :-0.1055738E-04  (-0.1185953E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1089113 magnetization 

 Broyden mixing:
  rms(total) = 0.14261E-02    rms(broyden)= 0.14261E-02
  rms(prec ) = 0.19674E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3612
 16.0134  5.7274  2.8579  2.4109  2.2182  1.6126  1.6126  1.3622  1.3622  0.8374
  0.8374  0.9627  0.9627  0.9416  0.8635  0.6916  0.6916  0.5355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384879.66261808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10622912
  PAW double counting   =     21677.10508439   -21727.14943513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2583.29341558
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84139603 eV

  energy without entropy =     -479.84139603  energy(sigma->0) =     -479.84139603


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




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


    POTLOK:  cpu time      0.5888: real time      0.5925
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     63.4290: real time     63.9474
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.0526: real time      2.0698
    MIXING:  cpu time      0.0277: real time      0.0279
    --------------------------------------------
      LOOP:  cpu time     66.1037: real time     66.6432

 eigenvalue-minimisations  :  4240
 total energy-change (2. order) : 0.1554519E-03  (-0.1281870E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1089600 magnetization 

 Broyden mixing:
  rms(total) = 0.10944E-02    rms(broyden)= 0.10944E-02
  rms(prec ) = 0.15411E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3885
 17.0978  6.4075  2.9529  2.4053  2.2451  1.6503  1.6503  1.3208  1.3208  1.1170
  1.1170  0.9477  0.9477  0.8461  0.8461  0.7566  0.7566  0.4980  0.4980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384887.14062928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10482072
  PAW double counting   =     21676.80295989   -21726.84708200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2575.81406916
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84124057 eV

  energy without entropy =     -479.84124057  energy(sigma->0) =     -479.84124057


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




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


    POTLOK:  cpu time      0.5929: real time      0.5974
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     54.5831: real time     55.0102
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.0440: real time      2.0608
    MIXING:  cpu time      0.0283: real time      0.0288
    --------------------------------------------
      LOOP:  cpu time     57.2540: real time     57.7030

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) : 0.3112362E-04  (-0.1328629E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1090156 magnetization 

 Broyden mixing:
  rms(total) = 0.14050E-02    rms(broyden)= 0.14050E-02
  rms(prec ) = 0.16923E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3961
 18.0674  6.9768  2.9309  2.4215  2.1087  2.1087  1.3803  1.3803  1.3996  1.1783
  1.1783  0.9529  0.9529  0.8645  0.8645  0.7370  0.7370  0.5835  0.5835  0.5152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384890.68696849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10340207
  PAW double counting   =     21676.97319865   -21727.01719582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2572.26640511
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84120945 eV

  energy without entropy =     -479.84120945  energy(sigma->0) =     -479.84120945


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




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


    POTLOK:  cpu time      0.5862: real time      0.5938
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     55.0013: real time     55.4469
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.0583: real time      2.0726
    MIXING:  cpu time      0.0296: real time      0.0298
    --------------------------------------------
      LOOP:  cpu time     57.6812: real time     58.1490

 eigenvalue-minimisations  :  3568
 total energy-change (2. order) : 0.5423222E-05  (-0.1669544E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1091078 magnetization 

 Broyden mixing:
  rms(total) = 0.87984E-03    rms(broyden)= 0.87982E-03
  rms(prec ) = 0.12285E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3235
 18.1236  7.0156  2.9048  2.4547  2.1929  1.8929  1.4805  1.4805  1.3837  1.2086
  1.2086  0.9541  0.9541  0.8548  0.8548  0.7452  0.7452  0.6816  0.6816  0.4881
  0.4881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384892.50887549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10363572
  PAW double counting   =     21677.36665573   -21727.41012100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2570.44525824
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84120403 eV

  energy without entropy =     -479.84120403  energy(sigma->0) =     -479.84120403


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




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


    POTLOK:  cpu time      0.5883: real time      0.5943
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     53.8420: real time     54.2752
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.0413: real time      2.0559
    MIXING:  cpu time      0.0329: real time      0.0331
    --------------------------------------------
      LOOP:  cpu time     56.5104: real time     56.9644

 eigenvalue-minimisations  :  3512
 total energy-change (2. order) :-0.1578442E-04  (-0.5935715E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1090065 magnetization 

 Broyden mixing:
  rms(total) = 0.88224E-03    rms(broyden)= 0.88221E-03
  rms(prec ) = 0.12079E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4604
 20.4904  7.4039  2.9177  2.4816  2.4816  2.2612  1.6977  1.6977  1.3817  1.3817
  0.9386  0.9386  0.9572  0.9572  0.9471  0.9165  0.9165  0.7814  0.7814  0.6543
  0.5719  0.5719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384893.47675508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10567295
  PAW double counting   =     21677.65365334   -21727.69744921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2569.47910107
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84121981 eV

  energy without entropy =     -479.84121981  energy(sigma->0) =     -479.84121981


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




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


    POTLOK:  cpu time      0.5930: real time      0.5964
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     54.5967: real time     55.0645
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.0537: real time      2.0679
    MIXING:  cpu time      0.0317: real time      0.0319
    --------------------------------------------
      LOOP:  cpu time     57.2810: real time     57.7666

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.1022985E-04  (-0.5838413E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1089797 magnetization 

 Broyden mixing:
  rms(total) = 0.76938E-03    rms(broyden)= 0.76938E-03
  rms(prec ) = 0.10548E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6524
 23.5003  9.3349  3.6943  2.7707  2.5677  2.1902  1.8062  1.4339  1.4339  1.5078
  1.1012  1.1012  0.9696  0.9696  0.7421  0.7421  0.8873  0.8873  0.7827  0.7827
  0.6714  0.5646  0.5646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384896.79862569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10624820
  PAW double counting   =     21678.33184378   -21728.37516025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2566.15827487
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84120958 eV

  energy without entropy =     -479.84120958  energy(sigma->0) =     -479.84120958


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




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


    POTLOK:  cpu time      0.5899: real time      0.5947
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     53.9132: real time     54.3544
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.0434: real time      2.0578
    MIXING:  cpu time      0.0335: real time      0.0337
    --------------------------------------------
      LOOP:  cpu time     56.5858: real time     57.0465

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.8743991E-05  (-0.2717171E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1089930 magnetization 

 Broyden mixing:
  rms(total) = 0.65226E-03    rms(broyden)= 0.65225E-03
  rms(prec ) = 0.92143E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7540
 25.9924  9.7950  4.6158  2.8927  2.5344  2.0610  2.0610  1.6504  1.6504  1.3545
  1.2652  0.7115  0.7115  0.9876  0.9876  0.9652  0.9652  0.8215  0.8215  0.7490
  0.7490  0.6210  0.5658  0.5658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384898.96371984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10695289
  PAW double counting   =     21678.24924089   -21728.29273080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2563.99370323
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84120084 eV

  energy without entropy =     -479.84120084  energy(sigma->0) =     -479.84120084


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




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


    POTLOK:  cpu time      0.5886: real time      0.5925
    SETDIJ:  cpu time      0.0052: real time      0.0053
     EDDAV:  cpu time     53.9142: real time     54.3327
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.0539: real time      2.0679
    MIXING:  cpu time      0.0351: real time      0.0353
    --------------------------------------------
      LOOP:  cpu time     56.5976: real time     57.0340

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) : 0.9930478E-05  (-0.1724156E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1089761 magnetization 

 Broyden mixing:
  rms(total) = 0.90134E-03    rms(broyden)= 0.90133E-03
  rms(prec ) = 0.10619E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9524
 29.3930 11.2704  5.8476  2.9256  2.4901  2.3060  1.9671  1.9671  1.2667  1.2667
  1.2988  1.2988  0.8528  0.8528  0.9032  0.9032  0.9538  0.9538  0.8879  0.8879
  0.7646  0.7646  0.6557  0.5660  0.5660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384901.80561570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10998164
  PAW double counting   =     21678.43940852   -21728.48351291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2561.15421171
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84119091 eV

  energy without entropy =     -479.84119091  energy(sigma->0) =     -479.84119091


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




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


    POTLOK:  cpu time      0.5909: real time      0.5949
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     54.4313: real time     54.8720
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.0408: real time      2.0587
    MIXING:  cpu time      0.0364: real time      0.0366
    --------------------------------------------
      LOOP:  cpu time     57.1053: real time     57.5682

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) : 0.6719831E-05  (-0.3888336E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1089346 magnetization 

 Broyden mixing:
  rms(total) = 0.61619E-03    rms(broyden)= 0.61618E-03
  rms(prec ) = 0.79015E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8746
 29.6608 11.3385  6.0144  2.9291  2.5064  2.3014  2.0341  2.0341  1.3058  1.3058
  1.1516  1.1516  0.9019  0.9019  0.9407  0.9407  0.9585  0.9585  0.8834  0.8834
  0.7682  0.7682  0.6561  0.5651  0.5651  0.3145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384903.58683753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.11072729
  PAW double counting   =     21678.34933391   -21728.39337151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2559.37379561
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84118419 eV

  energy without entropy =     -479.84118419  energy(sigma->0) =     -479.84118419


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




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


    POTLOK:  cpu time      0.5864: real time      0.5909
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     53.3340: real time     53.7571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.0470: real time      2.0632
    MIXING:  cpu time      0.0382: real time      0.0387
    --------------------------------------------
      LOOP:  cpu time     56.0113: real time     56.4558

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.1480261E-04  (-0.1002947E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1089168 magnetization 

 Broyden mixing:
  rms(total) = 0.98977E-03    rms(broyden)= 0.98974E-03
  rms(prec ) = 0.10967E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8170
 30.0744 11.4662  6.0903  2.9076  2.4808  2.3264  2.0457  2.0457  1.2006  1.2006
  1.3103  1.2401  0.8928  0.8928  0.9375  0.9375  0.9684  0.9684  0.8865  0.8865
  0.7628  0.7628  0.6541  0.5663  0.5663  0.4939  0.4939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384904.14822818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.11064150
  PAW double counting   =     21678.43896695   -21728.48284715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2558.81249136
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84119899 eV

  energy without entropy =     -479.84119899  energy(sigma->0) =     -479.84119899


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




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


    POTLOK:  cpu time      0.5872: real time      0.5905
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     53.4792: real time     53.9033
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.0439: real time      2.0602
    MIXING:  cpu time      0.0419: real time      0.0422
    --------------------------------------------
      LOOP:  cpu time     56.1579: real time     56.6019

 eigenvalue-minimisations  :  3488
 total energy-change (2. order) :-0.6067512E-05  (-0.1019554E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1089158 magnetization 

 Broyden mixing:
  rms(total) = 0.10053E-02    rms(broyden)= 0.10053E-02
  rms(prec ) = 0.11067E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7583
 30.3122 11.5719  6.1544  2.9005  2.4942  2.3478  2.0242  2.0242  1.2701  1.2701
  1.2771  1.2771  0.6934  0.6934  0.8604  0.8604  0.9260  0.9260  0.9570  0.9570
  0.8764  0.8764  0.7614  0.7614  0.6497  0.5656  0.5656  0.3783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384904.49679463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.11088012
  PAW double counting   =     21678.20099116   -21728.24497034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2558.46407062
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84120506 eV

  energy without entropy =     -479.84120506  energy(sigma->0) =     -479.84120506


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




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


    POTLOK:  cpu time      0.5867: real time      0.5904
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     43.4130: real time     43.7528
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     44.0057: real time     44.3491

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) :-0.4815629E-06  (-0.2308583E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1089158 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384904.58895218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.11078982
  PAW double counting   =     21678.15288471   -21728.19682921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2558.37185792
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84120554 eV

  energy without entropy =     -479.84120554  energy(sigma->0) =     -479.84120554


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




 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 -57.9124       2 -57.9363       3 -57.9357       4 -57.9469       5 -57.9512
       6 -57.9517       7 -57.9489       8 -57.9488       9 -57.9435      10 -57.9512
      11 -57.9489      12 -57.9383      13 -57.9517      14 -57.9339      15 -57.9339
      16 -57.9435      17 -57.9488      18 -57.9383      19 -57.9357      20 -57.9360
      21 -57.9469      22 -57.9363      23 -57.9360      24 -57.9124      25 -41.6203
      26 -41.6107      27 -41.6239      28 -41.6182      29 -41.6214      30 -41.6230
      31 -41.6082      32 -41.6182      33 -41.6239      34 -41.6230      35 -41.6436
      36 -41.6025      37 -41.6159      38 -41.6078      39 -41.6064      40 -41.6214
      41 -41.6159      42 -41.6436      43 -41.6203      44 -41.6107      45 -41.6082
      46 -41.6078      47 -41.6064      48 -41.6025      49 -71.5261      50 -71.5284
      51 -71.5261      52 -71.5265      53 -71.5337      54 -71.5372      55 -71.5418
      56 -71.5320      57 -71.5244      58 -71.5261      59 -71.5265      60 -71.5261
      61 -71.5284      62 -71.5337      63 -71.5389      64 -71.5418      65 -71.5413
      66 -71.5391      67 -71.5244      68 -71.5372      69 -71.5391      70 -71.5413
      71 -71.5389      72 -71.5320
 
 
 
 E-fermi :  -5.9346     XC(G=0):  -4.6030     alpha+bet : -3.1890

 Fermi energy:        -5.9345769555

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8531      2.00000
      2     -20.8467      2.00000
      3     -20.8369      2.00000
      4     -20.8301      2.00000
      5     -20.8212      2.00000
      6     -20.8098      2.00000
      7     -20.7969      2.00000
      8     -20.7829      2.00000
      9     -20.7679      2.00000
     10     -20.7520      2.00000
     11     -20.7357      2.00000
     12     -20.7191      2.00000
     13     -20.7026      2.00000
     14     -20.6864      2.00000
     15     -20.6708      2.00000
     16     -20.6561      2.00000
     17     -20.6424      2.00000
     18     -20.6301      2.00000
     19     -20.6192      2.00000
     20     -20.6088      2.00000
     21     -20.6032      2.00000
     22     -20.5977      2.00000
     23     -20.5882      2.00000
     24     -20.5880      2.00000
     25     -11.8650      2.00000
     26     -11.8647      2.00000
     27     -11.8619      2.00000
     28     -11.8614      2.00000
     29     -11.8582      2.00000
     30     -11.8549      2.00000
     31     -11.8521      2.00000
     32     -11.8512      2.00000
     33     -11.8510      2.00000
     34     -11.8502      2.00000
     35     -11.8490      2.00000
     36     -11.8465      2.00000
     37     -11.8432      2.00000
     38     -11.8392      2.00000
     39     -11.8347      2.00000
     40     -11.8301      2.00000
     41     -11.8250      2.00000
     42     -11.8205      2.00000
     43     -11.8167      2.00000
     44     -11.8107      2.00000
     45     -11.8083      2.00000
     46     -11.8076      2.00000
     47     -11.7985      2.00000
     48     -11.7985      2.00000
     49      -7.9961      2.00000
     50      -7.9960      2.00000
     51      -7.9831      2.00000
     52      -7.9830      2.00000
     53      -7.9657      2.00000
     54      -7.9656      2.00000
     55      -7.9494      2.00000
     56      -7.9480      2.00000
     57      -7.9272      2.00000
     58      -7.9266      2.00000
     59      -7.9065      2.00000
     60      -7.9061      2.00000
     61      -7.8927      2.00000
     62      -7.8718      2.00000
     63      -7.8453      2.00000
     64      -7.8166      2.00000
     65      -7.7870      2.00000
     66      -7.7579      2.00000
     67      -7.7300      2.00000
     68      -7.7044      2.00000
     69      -7.6842      2.00000
     70      -7.6645      2.00000
     71      -7.6503      2.00000
     72      -7.6465      2.00000
     73      -7.3348      2.00000
     74      -7.3027      2.00000
     75      -7.2583      2.00000
     76      -7.2061      2.00000
     77      -7.1430      2.00000
     78      -7.0745      2.00000
     79      -7.0021      2.00000
     80      -6.9271      2.00000
     81      -6.9148      2.00000
     82      -6.9018      2.00000
     83      -6.8840      2.00000
     84      -6.8653      2.00000
     85      -6.8507      2.00000
     86      -6.8391      2.00000
     87      -6.8079      2.00000
     88      -6.7738      2.00000
     89      -6.7724      2.00000
     90      -6.7331      2.00000
     91      -6.6974      2.00000
     92      -6.6902      2.00000
     93      -6.6445      2.00000
     94      -6.6223      2.00000
     95      -6.5967      2.00000
     96      -6.5492      2.00000
     97      -6.5475      2.00000
     98      -6.4977      2.00000
     99      -6.4788      2.00000
    100      -6.4481      2.00000
    101      -6.4118      2.00000
    102      -6.3996      2.00000
    103      -6.3529      2.00000
    104      -6.3488      2.00000
    105      -6.3087      2.00000
    106      -6.2903      2.00000
    107      -6.2678      2.00000
    108      -6.2371      2.00000
    109      -6.2307      2.00000
    110      -6.1985      2.00000
    111      -6.1895      2.00000
    112      -6.1729      2.00000
    113      -6.1494      2.00000
    114      -6.1484      2.00000
    115      -6.1334      2.00000
    116      -6.1283      2.00000
    117      -6.1151      2.00000
    118      -6.0858      2.00000
    119      -6.0664      2.00000
    120      -6.0587      2.00000
    121       1.2497      0.00000
    122       1.2664      0.00000
    123       1.2894      0.00000
    124       1.3165      0.00000
    125       1.3547      0.00000
    126       1.4013      0.00000
    127       1.4563      0.00000
    128       1.5199      0.00000
    129       1.5918      0.00000
    130       1.6716      0.00000
    131       1.7510      0.00000
    132       1.7585      0.00000
    133       1.7661      0.00000
    134       1.7871      0.00000
    135       1.8104      0.00000
    136       1.8427      0.00000
    137       1.8513      0.00000
    138       1.8814      0.00000
    139       1.9256      0.00000
    140       1.9487      0.00000
    141       1.9751      0.00000
    142       2.0295      0.00000
    143       2.0481      0.00000
    144       2.0880      0.00000
    145       2.1443      0.00000
    146       2.1499      0.00000
    147       2.2142      0.00000
    148       2.2252      0.00000
    149       2.2801      0.00000
    150       2.2843      0.00000
    151       2.3201      0.00000
    152       2.3465      0.00000
    153       2.3674      0.00000
    154       2.4128      0.00000
    155       2.4234      0.00000
    156       2.4772      0.00000
    157       2.5257      0.00000
    158       2.5398      0.00000
    159       2.5431      0.00000
    160       2.5966      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8199      2.00000
      2     -20.8144      2.00000
      3     -20.8053      2.00000
      4     -20.7994      2.00000
      5     -20.7922      2.00000
      6     -20.7828      2.00000
      7     -20.7721      2.00000
      8     -20.7605      2.00000
      9     -20.7482      2.00000
     10     -20.7352      2.00000
     11     -20.7218      2.00000
     12     -20.7083      2.00000
     13     -20.6949      2.00000
     14     -20.6818      2.00000
     15     -20.6692      2.00000
     16     -20.6574      2.00000
     17     -20.6464      2.00000
     18     -20.6367      2.00000
     19     -20.6283      2.00000
     20     -20.6194      2.00000
     21     -20.6154      2.00000
     22     -20.6122      2.00000
     23     -20.6025      2.00000
     24     -20.6024      2.00000
     25     -11.8474      2.00000
     26     -11.8466      2.00000
     27     -11.8419      2.00000
     28     -11.8386      2.00000
     29     -11.8351      2.00000
     30     -11.8331      2.00000
     31     -11.8322      2.00000
     32     -11.8307      2.00000
     33     -11.8285      2.00000
     34     -11.8259      2.00000
     35     -11.8228      2.00000
     36     -11.8193      2.00000
     37     -11.8157      2.00000
     38     -11.8121      2.00000
     39     -11.8086      2.00000
     40     -11.8057      2.00000
     41     -11.8026      2.00000
     42     -11.7994      2.00000
     43     -11.7988      2.00000
     44     -11.7968      2.00000
     45     -11.7913      2.00000
     46     -11.7913      2.00000
     47     -11.7851      2.00000
     48     -11.7851      2.00000
     49      -7.9235      2.00000
     50      -7.9233      2.00000
     51      -7.9166      2.00000
     52      -7.9164      2.00000
     53      -7.9086      2.00000
     54      -7.9069      2.00000
     55      -7.9052      2.00000
     56      -7.9021      2.00000
     57      -7.8985      2.00000
     58      -7.8964      2.00000
     59      -7.8919      2.00000
     60      -7.8816      2.00000
     61      -7.8675      2.00000
     62      -7.8507      2.00000
     63      -7.8322      2.00000
     64      -7.8126      2.00000
     65      -7.7925      2.00000
     66      -7.7729      2.00000
     67      -7.7539      2.00000
     68      -7.7362      2.00000
     69      -7.7233      2.00000
     70      -7.7103      2.00000
     71      -7.6989      2.00000
     72      -7.6973      2.00000
     73      -7.3057      2.00000
     74      -7.3056      2.00000
     75      -7.2857      2.00000
     76      -7.2835      2.00000
     77      -7.2586      2.00000
     78      -7.2550      2.00000
     79      -7.2312      2.00000
     80      -7.2289      2.00000
     81      -7.1964      2.00000
     82      -7.1571      2.00000
     83      -7.1122      2.00000
     84      -7.0646      2.00000
     85      -7.0145      2.00000
     86      -6.9639      2.00000
     87      -6.9209      2.00000
     88      -6.9120      2.00000
     89      -6.8632      2.00000
     90      -6.8512      2.00000
     91      -6.7946      2.00000
     92      -6.7844      2.00000
     93      -6.7235      2.00000
     94      -6.7140      2.00000
     95      -6.6504      2.00000
     96      -6.6430      2.00000
     97      -6.5780      2.00000
     98      -6.5727      2.00000
     99      -6.5074      2.00000
    100      -6.5044      2.00000
    101      -6.4401      2.00000
    102      -6.4396      2.00000
    103      -6.3799      2.00000
    104      -6.3764      2.00000
    105      -6.3272      2.00000
    106      -6.3200      2.00000
    107      -6.2915      2.00000
    108      -6.2589      2.00000
    109      -6.2168      2.00000
    110      -6.1819      2.00000
    111      -6.1598      2.00000
    112      -6.1517      2.00000
    113      -6.1305      2.00000
    114      -6.1252      2.00000
    115      -6.1024      2.00000
    116      -6.1000      2.00000
    117      -6.0840      2.00000
    118      -6.0821      2.00000
    119      -6.0766      2.00000
    120      -6.0758      2.00000
    121       1.2581      0.00000
    122       1.2581      0.00000
    123       1.2781      0.00000
    124       1.2784      0.00000
    125       1.3052      0.00000
    126       1.3076      0.00000
    127       1.3367      0.00000
    128       1.3403      0.00000
    129       1.3751      0.00000
    130       1.3773      0.00000
    131       1.4083      0.00000
    132       1.4511      0.00000
    133       1.5061      0.00000
    134       1.5678      0.00000
    135       1.6346      0.00000
    136       1.6613      0.00000
    137       1.7112      0.00000
    138       1.7181      0.00000
    139       1.7927      0.00000
    140       1.7937      0.00000
    141       1.8758      0.00000
    142       1.8815      0.00000
    143       1.9652      0.00000
    144       1.9721      0.00000
    145       2.0572      0.00000
    146       2.0643      0.00000
    147       2.1496      0.00000
    148       2.1563      0.00000
    149       2.2406      0.00000
    150       2.2456      0.00000
    151       2.3276      0.00000
    152       2.3305      0.00000
    153       2.4037      0.00000
    154       2.4093      0.00000
    155       2.4523      0.00000
    156       2.4867      0.00000
    157       2.5552      0.00000
    158       2.6197      0.00000
    159       2.6785      0.00000
    160       2.7350      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.7415      2.00000
      2     -20.7388      2.00000
      3     -20.7322      2.00000
      4     -20.7277      2.00000
      5     -20.7243      2.00000
      6     -20.7209      2.00000
      7     -20.7163      2.00000
      8     -20.7112      2.00000
      9     -20.7061      2.00000
     10     -20.7008      2.00000
     11     -20.6954      2.00000
     12     -20.6901      2.00000
     13     -20.6850      2.00000
     14     -20.6801      2.00000
     15     -20.6754      2.00000
     16     -20.6717      2.00000
     17     -20.6683      2.00000
     18     -20.6637      2.00000
     19     -20.6627      2.00000
     20     -20.6616      2.00000
     21     -20.6537      2.00000
     22     -20.6537      2.00000
     23     -20.6447      2.00000
     24     -20.6447      2.00000
     25     -11.8113      2.00000
     26     -11.8083      2.00000
     27     -11.8014      2.00000
     28     -11.7977      2.00000
     29     -11.7959      2.00000
     30     -11.7936      2.00000
     31     -11.7900      2.00000
     32     -11.7884      2.00000
     33     -11.7863      2.00000
     34     -11.7863      2.00000
     35     -11.7825      2.00000
     36     -11.7807      2.00000
     37     -11.7785      2.00000
     38     -11.7774      2.00000
     39     -11.7741      2.00000
     40     -11.7735      2.00000
     41     -11.7717      2.00000
     42     -11.7716      2.00000
     43     -11.7694      2.00000
     44     -11.7694      2.00000
     45     -11.7630      2.00000
     46     -11.7630      2.00000
     47     -11.7612      2.00000
     48     -11.7612      2.00000
     49      -7.9014      2.00000
     50      -7.8918      2.00000
     51      -7.8786      2.00000
     52      -7.8666      2.00000
     53      -7.8501      2.00000
     54      -7.8305      2.00000
     55      -7.8278      2.00000
     56      -7.8273      2.00000
     57      -7.8245      2.00000
     58      -7.8240      2.00000
     59      -7.8191      2.00000
     60      -7.8149      2.00000
     61      -7.8126      2.00000
     62      -7.8111      2.00000
     63      -7.8094      2.00000
     64      -7.8073      2.00000
     65      -7.8002      2.00000
     66      -7.7913      2.00000
     67      -7.7883      2.00000
     68      -7.7799      2.00000
     69      -7.7737      2.00000
     70      -7.7714      2.00000
     71      -7.7383      2.00000
     72      -7.7382      2.00000
     73      -7.5510      2.00000
     74      -7.5501      2.00000
     75      -7.5170      2.00000
     76      -7.5143      2.00000
     77      -7.4711      2.00000
     78      -7.4669      2.00000
     79      -7.4166      2.00000
     80      -7.4125      2.00000
     81      -7.3505      2.00000
     82      -7.3479      2.00000
     83      -7.2773      2.00000
     84      -7.2769      2.00000
     85      -7.2003      2.00000
     86      -7.1979      2.00000
     87      -7.1188      2.00000
     88      -7.1136      2.00000
     89      -7.0336      2.00000
     90      -7.0254      2.00000
     91      -6.9470      2.00000
     92      -6.9329      2.00000
     93      -6.8522      2.00000
     94      -6.8499      2.00000
     95      -6.7674      2.00000
     96      -6.7556      2.00000
     97      -6.6842      2.00000
     98      -6.6688      2.00000
     99      -6.6179      2.00000
    100      -6.5659      2.00000
    101      -6.4950      2.00000
    102      -6.4692      2.00000
    103      -6.4164      2.00000
    104      -6.4065      2.00000
    105      -6.3452      2.00000
    106      -6.3406      2.00000
    107      -6.2808      2.00000
    108      -6.2790      2.00000
    109      -6.2242      2.00000
    110      -6.2232      2.00000
    111      -6.1759      2.00000
    112      -6.1753      2.00000
    113      -6.1371      2.00000
    114      -6.1368      2.00000
    115      -6.1036      2.00000
    116      -6.1035      2.00000
    117      -6.0815      2.00000
    118      -6.0815      2.00000
    119      -6.0723      2.00000
    120      -6.0723      2.00000
    121       0.9910      0.00000
    122       0.9910      0.00000
    123       1.0161      0.00000
    124       1.0162      0.00000
    125       1.0524      0.00000
    126       1.0529      0.00000
    127       1.0973      0.00000
    128       1.0982      0.00000
    129       1.1569      0.00000
    130       1.1584      0.00000
    131       1.2272      0.00000
    132       1.2292      0.00000
    133       1.3068      0.00000
    134       1.3092      0.00000
    135       1.3939      0.00000
    136       1.3973      0.00000
    137       1.4872      0.00000
    138       1.4897      0.00000
    139       1.5745      0.00000
    140       1.5840      0.00000
    141       1.6618      0.00000
    142       1.7340      0.00000
    143       1.8151      0.00000
    144       1.8343      0.00000
    145       1.8867      0.00000
    146       1.9243      0.00000
    147       2.0107      0.00000
    148       2.1001      0.00000
    149       2.1920      0.00000
    150       2.2768      0.00000
    151       2.3402      0.00000
    152       2.3521      0.00000
    153       2.4184      0.00000
    154       2.4331      0.00000
    155       2.5045      0.00000
    156       2.5148      0.00000
    157       2.5857      0.00000
    158       2.5942      0.00000
    159       2.6589      0.00000
    160       2.6643      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -20.8115      2.00000
      2     -20.8058      2.00000
      3     -20.7968      2.00000
      4     -20.7907      2.00000
      5     -20.7834      2.00000
      6     -20.7739      2.00000
      7     -20.7630      2.00000
      8     -20.7514      2.00000
      9     -20.7389      2.00000
     10     -20.7258      2.00000
     11     -20.7123      2.00000
     12     -20.6987      2.00000
     13     -20.6852      2.00000
     14     -20.6720      2.00000
     15     -20.6594      2.00000
     16     -20.6476      2.00000
     17     -20.6366      2.00000
     18     -20.6269      2.00000
     19     -20.6185      2.00000
     20     -20.6097      2.00000
     21     -20.6056      2.00000
     22     -20.6025      2.00000
     23     -20.5927      2.00000
     24     -20.5927      2.00000
     25     -12.1178      2.00000
     26     -12.1177      2.00000
     27     -12.1160      2.00000
     28     -12.1157      2.00000
     29     -12.1108      2.00000
     30     -12.1101      2.00000
     31     -12.1073      2.00000
     32     -12.1064      2.00000
     33     -12.1059      2.00000
     34     -12.1056      2.00000
     35     -12.1045      2.00000
     36     -12.1022      2.00000
     37     -12.1004      2.00000
     38     -12.0999      2.00000
     39     -12.0982      2.00000
     40     -12.0955      2.00000
     41     -12.0943      2.00000
     42     -12.0933      2.00000
     43     -12.0920      2.00000
     44     -12.0873      2.00000
     45     -12.0844      2.00000
     46     -12.0841      2.00000
     47     -12.0755      2.00000
     48     -12.0755      2.00000
     49      -7.5685      2.00000
     50      -7.5685      2.00000
     51      -7.5553      2.00000
     52      -7.5553      2.00000
     53      -7.5376      2.00000
     54      -7.5374      2.00000
     55      -7.5195      2.00000
     56      -7.5189      2.00000
     57      -7.4949      2.00000
     58      -7.4940      2.00000
     59      -7.4670      2.00000
     60      -7.4664      2.00000
     61      -7.4391      2.00000
     62      -7.4390      2.00000
     63      -7.4196      2.00000
     64      -7.4020      2.00000
     65      -7.3780      2.00000
     66      -7.3531      2.00000
     67      -7.3280      2.00000
     68      -7.3045      2.00000
     69      -7.2856      2.00000
     70      -7.2668      2.00000
     71      -7.2530      2.00000
     72      -7.2493      2.00000
     73      -7.1940      2.00000
     74      -7.1539      2.00000
     75      -7.1043      2.00000
     76      -7.0501      2.00000
     77      -6.9898      2.00000
     78      -6.9271      2.00000
     79      -6.8630      2.00000
     80      -6.8147      2.00000
     81      -6.8031      2.00000
     82      -6.7983      2.00000
     83      -6.7871      2.00000
     84      -6.7711      2.00000
     85      -6.7487      2.00000
     86      -6.7338      2.00000
     87      -6.7219      2.00000
     88      -6.6916      2.00000
     89      -6.6703      2.00000
     90      -6.6582      2.00000
     91      -6.6219      2.00000
     92      -6.6084      2.00000
     93      -6.5835      2.00000
     94      -6.5488      2.00000
     95      -6.5435      2.00000
     96      -6.5026      2.00000
     97      -6.4920      2.00000
     98      -6.4615      2.00000
     99      -6.4385      2.00000
    100      -6.4209      2.00000
    101      -6.3888      2.00000
    102      -6.3814      2.00000
    103      -6.3437      2.00000
    104      -6.3432      2.00000
    105      -6.3084      2.00000
    106      -6.3021      2.00000
    107      -6.2759      2.00000
    108      -6.2656      2.00000
    109      -6.2467      2.00000
    110      -6.2339      2.00000
    111      -6.2213      2.00000
    112      -6.2073      2.00000
    113      -6.2020      2.00000
    114      -6.1869      2.00000
    115      -6.1836      2.00000
    116      -6.1706      2.00000
    117      -6.1683      2.00000
    118      -6.1675      2.00000
    119      -6.1558      2.00000
    120      -6.1527      2.00000
    121       1.1180      0.00000
    122       1.1191      0.00000
    123       1.1212      0.00000
    124       1.1265      0.00000
    125       1.1312      0.00000
    126       1.1362      0.00000
    127       1.1413      0.00000
    128       1.1541      0.00000
    129       1.1831      0.00000
    130       1.2243      0.00000
    131       1.2773      0.00000
    132       1.3421      0.00000
    133       1.4181      0.00000
    134       1.5047      0.00000
    135       1.5998      0.00000
    136       1.6005      0.00000
    137       1.6103      0.00000
    138       1.6248      0.00000
    139       1.6390      0.00000
    140       1.6595      0.00000
    141       1.6848      0.00000
    142       1.7041      0.00000
    143       1.7146      0.00000
    144       1.7487      0.00000
    145       1.7873      0.00000
    146       1.8134      0.00000
    147       1.8301      0.00000
    148       1.8767      0.00000
    149       1.9260      0.00000
    150       1.9265      0.00000
    151       1.9788      0.00000
    152       2.0328      0.00000
    153       2.0386      0.00000
    154       2.0877      0.00000
    155       2.1432      0.00000
    156       2.1478      0.00000
    157       2.1965      0.00000
    158       2.2471      0.00000
    159       2.2486      0.00000
    160       2.2986      0.00000

 k-point     5 :       0.2000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -20.7826      2.00000
      2     -20.7778      2.00000
      3     -20.7693      2.00000
      4     -20.7639      2.00000
      5     -20.7581      2.00000
      6     -20.7503      2.00000
      7     -20.7413      2.00000
      8     -20.7316      2.00000
      9     -20.7214      2.00000
     10     -20.7107      2.00000
     11     -20.6996      2.00000
     12     -20.6885      2.00000
     13     -20.6775      2.00000
     14     -20.6669      2.00000
     15     -20.6567      2.00000
     16     -20.6472      2.00000
     17     -20.6384      2.00000
     18     -20.6307      2.00000
     19     -20.6245      2.00000
     20     -20.6169      2.00000
     21     -20.6135      2.00000
     22     -20.6122      2.00000
     23     -20.6023      2.00000
     24     -20.6023      2.00000
     25     -12.0943      2.00000
     26     -12.0942      2.00000
     27     -12.0913      2.00000
     28     -12.0909      2.00000
     29     -12.0886      2.00000
     30     -12.0865      2.00000
     31     -12.0843      2.00000
     32     -12.0824      2.00000
     33     -12.0823      2.00000
     34     -12.0821      2.00000
     35     -12.0804      2.00000
     36     -12.0795      2.00000
     37     -12.0784      2.00000
     38     -12.0776      2.00000
     39     -12.0762      2.00000
     40     -12.0743      2.00000
     41     -12.0742      2.00000
     42     -12.0722      2.00000
     43     -12.0697      2.00000
     44     -12.0697      2.00000
     45     -12.0641      2.00000
     46     -12.0641      2.00000
     47     -12.0597      2.00000
     48     -12.0597      2.00000
     49      -7.5105      2.00000
     50      -7.5105      2.00000
     51      -7.4995      2.00000
     52      -7.4994      2.00000
     53      -7.4851      2.00000
     54      -7.4848      2.00000
     55      -7.4727      2.00000
     56      -7.4723      2.00000
     57      -7.4591      2.00000
     58      -7.4575      2.00000
     59      -7.4488      2.00000
     60      -7.4461      2.00000
     61      -7.4422      2.00000
     62      -7.4358      2.00000
     63      -7.4224      2.00000
     64      -7.4061      2.00000
     65      -7.3890      2.00000
     66      -7.3719      2.00000
     67      -7.3548      2.00000
     68      -7.3382      2.00000
     69      -7.3258      2.00000
     70      -7.3130      2.00000
     71      -7.3017      2.00000
     72      -7.3001      2.00000
     73      -7.1617      2.00000
     74      -7.1606      2.00000
     75      -7.1417      2.00000
     76      -7.1394      2.00000
     77      -7.1180      2.00000
     78      -7.1125      2.00000
     79      -7.1002      2.00000
     80      -7.0755      2.00000
     81      -7.0410      2.00000
     82      -7.0034      2.00000
     83      -6.9642      2.00000
     84      -6.9246      2.00000
     85      -6.8837      2.00000
     86      -6.8431      2.00000
     87      -6.8166      2.00000
     88      -6.7997      2.00000
     89      -6.7653      2.00000
     90      -6.7483      2.00000
     91      -6.7073      2.00000
     92      -6.6928      2.00000
     93      -6.6486      2.00000
     94      -6.6352      2.00000
     95      -6.5892      2.00000
     96      -6.5779      2.00000
     97      -6.5312      2.00000
     98      -6.5221      2.00000
     99      -6.4755      2.00000
    100      -6.4688      2.00000
    101      -6.4230      2.00000
    102      -6.4193      2.00000
    103      -6.3748      2.00000
    104      -6.3733      2.00000
    105      -6.3332      2.00000
    106      -6.3315      2.00000
    107      -6.3065      2.00000
    108      -6.2892      2.00000
    109      -6.2588      2.00000
    110      -6.2361      2.00000
    111      -6.2240      2.00000
    112      -6.2146      2.00000
    113      -6.2020      2.00000
    114      -6.1968      2.00000
    115      -6.1815      2.00000
    116      -6.1796      2.00000
    117      -6.1684      2.00000
    118      -6.1666      2.00000
    119      -6.1646      2.00000
    120      -6.1636      2.00000
    121       1.1015      0.00000
    122       1.1016      0.00000
    123       1.1156      0.00000
    124       1.1166      0.00000
    125       1.1333      0.00000
    126       1.1369      0.00000
    127       1.1523      0.00000
    128       1.1582      0.00000
    129       1.1787      0.00000
    130       1.1857      0.00000
    131       1.2101      0.00000
    132       1.2122      0.00000
    133       1.2282      0.00000
    134       1.2593      0.00000
    135       1.3086      0.00000
    136       1.3518      0.00000
    137       1.3689      0.00000
    138       1.3871      0.00000
    139       1.4307      0.00000
    140       1.4331      0.00000
    141       1.4875      0.00000
    142       1.4969      0.00000
    143       1.5523      0.00000
    144       1.5654      0.00000
    145       1.6241      0.00000
    146       1.6366      0.00000
    147       1.7003      0.00000
    148       1.7103      0.00000
    149       1.7778      0.00000
    150       1.7849      0.00000
    151       1.8531      0.00000
    152       1.8590      0.00000
    153       1.9247      0.00000
    154       1.9256      0.00000
    155       1.9701      0.00000
    156       1.9926      0.00000
    157       2.0511      0.00000
    158       2.1104      0.00000
    159       2.1675      0.00000
    160       2.2195      0.00000

 k-point     6 :       0.4000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -20.7158      2.00000
      2     -20.7136      2.00000
      3     -20.7075      2.00000
      4     -20.7032      2.00000
      5     -20.6998      2.00000
      6     -20.6971      2.00000
      7     -20.6934      2.00000
      8     -20.6891      2.00000
      9     -20.6848      2.00000
     10     -20.6805      2.00000
     11     -20.6761      2.00000
     12     -20.6718      2.00000
     13     -20.6677      2.00000
     14     -20.6638      2.00000
     15     -20.6600      2.00000
     16     -20.6572      2.00000
     17     -20.6552      2.00000
     18     -20.6511      2.00000
     19     -20.6493      2.00000
     20     -20.6492      2.00000
     21     -20.6414      2.00000
     22     -20.6414      2.00000
     23     -20.6311      2.00000
     24     -20.6311      2.00000
     25     -12.0666      2.00000
     26     -12.0638      2.00000
     27     -12.0571      2.00000
     28     -12.0563      2.00000
     29     -12.0537      2.00000
     30     -12.0532      2.00000
     31     -12.0513      2.00000
     32     -12.0496      2.00000
     33     -12.0473      2.00000
     34     -12.0465      2.00000
     35     -12.0435      2.00000
     36     -12.0431      2.00000
     37     -12.0408      2.00000
     38     -12.0403      2.00000
     39     -12.0360      2.00000
     40     -12.0358      2.00000
     41     -12.0339      2.00000
     42     -12.0336      2.00000
     43     -12.0319      2.00000
     44     -12.0318      2.00000
     45     -12.0245      2.00000
     46     -12.0245      2.00000
     47     -12.0232      2.00000
     48     -12.0232      2.00000
     49      -7.4828      2.00000
     50      -7.4749      2.00000
     51      -7.4664      2.00000
     52      -7.4663      2.00000
     53      -7.4636      2.00000
     54      -7.4574      2.00000
     55      -7.4573      2.00000
     56      -7.4545      2.00000
     57      -7.4461      2.00000
     58      -7.4459      2.00000
     59      -7.4418      2.00000
     60      -7.4384      2.00000
     61      -7.4368      2.00000
     62      -7.4298      2.00000
     63      -7.4288      2.00000
     64      -7.4263      2.00000
     65      -7.4242      2.00000
     66      -7.4190      2.00000
     67      -7.4161      2.00000
     68      -7.4112      2.00000
     69      -7.4086      2.00000
     70      -7.4017      2.00000
     71      -7.3505      2.00000
     72      -7.3459      2.00000
     73      -7.3225      2.00000
     74      -7.3176      2.00000
     75      -7.2898      2.00000
     76      -7.2872      2.00000
     77      -7.2566      2.00000
     78      -7.2427      2.00000
     79      -7.2163      2.00000
     80      -7.1939      2.00000
     81      -7.1674      2.00000
     82      -7.1429      2.00000
     83      -7.1094      2.00000
     84      -7.0884      2.00000
     85      -7.0445      2.00000
     86      -7.0298      2.00000
     87      -6.9749      2.00000
     88      -6.9670      2.00000
     89      -6.9021      2.00000
     90      -6.9009      2.00000
     91      -6.8354      2.00000
     92      -6.8219      2.00000
     93      -6.7636      2.00000
     94      -6.7534      2.00000
     95      -6.6880      2.00000
     96      -6.6842      2.00000
     97      -6.6231      2.00000
     98      -6.6132      2.00000
     99      -6.5716      2.00000
    100      -6.5377      2.00000
    101      -6.4821      2.00000
    102      -6.4638      2.00000
    103      -6.4232      2.00000
    104      -6.4159      2.00000
    105      -6.3709      2.00000
    106      -6.3678      2.00000
    107      -6.3249      2.00000
    108      -6.3241      2.00000
    109      -6.2856      2.00000
    110      -6.2852      2.00000
    111      -6.2530      2.00000
    112      -6.2529      2.00000
    113      -6.2281      2.00000
    114      -6.2280      2.00000
    115      -6.2060      2.00000
    116      -6.2059      2.00000
    117      -6.1915      2.00000
    118      -6.1914      2.00000
    119      -6.1871      2.00000
    120      -6.1871      2.00000
    121       0.8551      0.00000
    122       0.8551      0.00000
    123       0.8691      0.00000
    124       0.8694      0.00000
    125       0.8880      0.00000
    126       0.8888      0.00000
    127       0.9085      0.00000
    128       0.9098      0.00000
    129       0.9375      0.00000
    130       0.9387      0.00000
    131       0.9720      0.00000
    132       0.9722      0.00000
    133       1.0084      0.00000
    134       1.0116      0.00000
    135       1.0472      0.00000
    136       1.0542      0.00000
    137       1.0827      0.00000
    138       1.0921      0.00000
    139       1.1127      0.00000
    140       1.1576      0.00000
    141       1.2059      0.00000
    142       1.2554      0.00000
    143       1.2977      0.00000
    144       1.3236      0.00000
    145       1.4983      0.00000
    146       1.5339      0.00000
    147       1.5807      0.00000
    148       1.6369      0.00000
    149       1.7028      0.00000
    150       1.7720      0.00000
    151       1.8417      0.00000
    152       1.8979      0.00000
    153       1.9188      0.00000
    154       1.9395      0.00000
    155       1.9862      0.00000
    156       1.9942      0.00000
    157       2.0551      0.00000
    158       2.0554      0.00000
    159       2.1168      0.00000
    160       2.1178      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -20.7180      2.00000
      2     -20.7151      2.00000
      3     -20.7083      2.00000
      4     -20.7038      2.00000
      5     -20.7003      2.00000
      6     -20.6965      2.00000
      7     -20.6916      2.00000
      8     -20.6863      2.00000
      9     -20.6809      2.00000
     10     -20.6755      2.00000
     11     -20.6699      2.00000
     12     -20.6645      2.00000
     13     -20.6593      2.00000
     14     -20.6544      2.00000
     15     -20.6498      2.00000
     16     -20.6461      2.00000
     17     -20.6430      2.00000
     18     -20.6384      2.00000
     19     -20.6374      2.00000
     20     -20.6367      2.00000
     21     -20.6286      2.00000
     22     -20.6286      2.00000
     23     -20.6190      2.00000
     24     -20.6190      2.00000
     25     -12.4748      2.00000
     26     -12.4748      2.00000
     27     -12.4721      2.00000
     28     -12.4721      2.00000
     29     -12.4655      2.00000
     30     -12.4654      2.00000
     31     -12.4618      2.00000
     32     -12.4614      2.00000
     33     -12.4599      2.00000
     34     -12.4587      2.00000
     35     -12.4571      2.00000
     36     -12.4555      2.00000
     37     -12.4551      2.00000
     38     -12.4531      2.00000
     39     -12.4504      2.00000
     40     -12.4482      2.00000
     41     -12.4473      2.00000
     42     -12.4472      2.00000
     43     -12.4449      2.00000
     44     -12.4446      2.00000
     45     -12.4385      2.00000
     46     -12.4385      2.00000
     47     -12.4359      2.00000
     48     -12.4359      2.00000
     49      -6.9512      2.00000
     50      -6.9512      2.00000
     51      -6.9414      2.00000
     52      -6.9412      2.00000
     53      -6.9282      2.00000
     54      -6.9276      2.00000
     55      -6.9164      2.00000
     56      -6.9151      2.00000
     57      -6.9007      2.00000
     58      -6.8975      2.00000
     59      -6.8819      2.00000
     60      -6.8780      2.00000
     61      -6.8628      2.00000
     62      -6.8619      2.00000
     63      -6.8467      2.00000
     64      -6.8254      2.00000
     65      -6.8008      2.00000
     66      -6.7748      2.00000
     67      -6.7482      2.00000
     68      -6.7223      2.00000
     69      -6.6966      2.00000
     70      -6.6897      2.00000
     71      -6.6729      2.00000
     72      -6.6691      2.00000
     73      -6.6515      2.00000
     74      -6.6472      2.00000
     75      -6.6325      2.00000
     76      -6.6097      2.00000
     77      -6.5813      2.00000
     78      -6.5701      2.00000
     79      -6.5629      2.00000
     80      -6.5523      2.00000
     81      -6.5502      2.00000
     82      -6.5444      2.00000
     83      -6.5337      2.00000
     84      -6.5206      2.00000
     85      -6.5188      2.00000
     86      -6.5060      2.00000
     87      -6.4903      2.00000
     88      -6.4884      2.00000
     89      -6.4739      2.00000
     90      -6.4601      2.00000
     91      -6.4569      2.00000
     92      -6.4403      2.00000
     93      -6.4397      2.00000
     94      -6.4336      2.00000
     95      -6.4250      2.00000
     96      -6.4229      2.00000
     97      -6.4104      2.00000
     98      -6.4071      2.00000
     99      -6.4065      2.00000
    100      -6.3911      2.00000
    101      -6.3905      2.00000
    102      -6.3895      2.00000
    103      -6.3767      2.00000
    104      -6.3754      2.00000
    105      -6.3740      2.00000
    106      -6.3636      2.00000
    107      -6.3599      2.00000
    108      -6.3589      2.00000
    109      -6.3518      2.00000
    110      -6.3484      2.00000
    111      -6.3475      2.00000
    112      -6.3457      2.00000
    113      -6.3452      2.00000
    114      -6.3418      2.00000
    115      -6.3336      2.00000
    116      -6.3247      2.00000
    117      -6.3208      2.00000
    118      -6.3187      2.00000
    119      -6.3082      2.00000
    120      -6.3082      2.00000
    121       0.7265      0.00000
    122       0.7289      0.00000
    123       0.7436      0.00000
    124       0.7531      0.00000
    125       0.7702      0.00000
    126       0.7868      0.00000
    127       0.8131      0.00000
    128       0.8318      0.00000
    129       0.8720      0.00000
    130       0.8868      0.00000
    131       0.9444      0.00000
    132       0.9471      0.00000
    133       1.0079      0.00000
    134       1.0288      0.00000
    135       1.0673      0.00000
    136       1.1135      0.00000
    137       1.1227      0.00000
    138       1.1406      0.00000
    139       1.2224      0.00000
    140       1.3239      0.00000
    141       1.4212      0.00000
    142       1.4641      0.00000
    143       1.4646      0.00000
    144       1.4695      0.00000
    145       1.4715      0.00000
    146       1.4783      0.00000
    147       1.4792      0.00000
    148       1.4831      0.00000
    149       1.4864      0.00000
    150       1.4886      0.00000
    151       1.4926      0.00000
    152       1.5028      0.00000
    153       1.5115      0.00000
    154       1.5181      0.00000
    155       1.5392      0.00000
    156       1.5613      0.00000
    157       1.5816      0.00000
    158       1.5895      0.00000
    159       1.6183      0.00000
    160       1.6250      0.00000

 k-point     8 :       0.2000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -20.7010      2.00000
      2     -20.6987      2.00000
      3     -20.6924      2.00000
      4     -20.6881      2.00000
      5     -20.6848      2.00000
      6     -20.6818      2.00000
      7     -20.6780      2.00000
      8     -20.6736      2.00000
      9     -20.6691      2.00000
     10     -20.6647      2.00000
     11     -20.6602      2.00000
     12     -20.6558      2.00000
     13     -20.6517      2.00000
     14     -20.6478      2.00000
     15     -20.6441      2.00000
     16     -20.6413      2.00000
     17     -20.6395      2.00000
     18     -20.6356      2.00000
     19     -20.6336      2.00000
     20     -20.6335      2.00000
     21     -20.6258      2.00000
     22     -20.6258      2.00000
     23     -20.6150      2.00000
     24     -20.6150      2.00000
     25     -12.4429      2.00000
     26     -12.4429      2.00000
     27     -12.4423      2.00000
     28     -12.4423      2.00000
     29     -12.4390      2.00000
     30     -12.4389      2.00000
     31     -12.4381      2.00000
     32     -12.4379      2.00000
     33     -12.4350      2.00000
     34     -12.4345      2.00000
     35     -12.4338      2.00000
     36     -12.4337      2.00000
     37     -12.4318      2.00000
     38     -12.4318      2.00000
     39     -12.4293      2.00000
     40     -12.4293      2.00000
     41     -12.4268      2.00000
     42     -12.4268      2.00000
     43     -12.4254      2.00000
     44     -12.4254      2.00000
     45     -12.4231      2.00000
     46     -12.4231      2.00000
     47     -12.4203      2.00000
     48     -12.4203      2.00000
     49      -6.9398      2.00000
     50      -6.9398      2.00000
     51      -6.9288      2.00000
     52      -6.9287      2.00000
     53      -6.9142      2.00000
     54      -6.9138      2.00000
     55      -6.9005      2.00000
     56      -6.8996      2.00000
     57      -6.8818      2.00000
     58      -6.8803      2.00000
     59      -6.8605      2.00000
     60      -6.8585      2.00000
     61      -6.8388      2.00000
     62      -6.8346      2.00000
     63      -6.8168      2.00000
     64      -6.8125      2.00000
     65      -6.7969      2.00000
     66      -6.7965      2.00000
     67      -6.7904      2.00000
     68      -6.7834      2.00000
     69      -6.7767      2.00000
     70      -6.7725      2.00000
     71      -6.7630      2.00000
     72      -6.7599      2.00000
     73      -6.7501      2.00000
     74      -6.7419      2.00000
     75      -6.7343      2.00000
     76      -6.7284      2.00000
     77      -6.7237      2.00000
     78      -6.7165      2.00000
     79      -6.6969      2.00000
     80      -6.6755      2.00000
     81      -6.6531      2.00000
     82      -6.6315      2.00000
     83      -6.6155      2.00000
     84      -6.6047      2.00000
     85      -6.5895      2.00000
     86      -6.5672      2.00000
     87      -6.5425      2.00000
     88      -6.5406      2.00000
     89      -6.5200      2.00000
     90      -6.5177      2.00000
     91      -6.4959      2.00000
     92      -6.4943      2.00000
     93      -6.4738      2.00000
     94      -6.4735      2.00000
     95      -6.4573      2.00000
     96      -6.4536      2.00000
     97      -6.4515      2.00000
     98      -6.4499      2.00000
     99      -6.4481      2.00000
    100      -6.4403      2.00000
    101      -6.4399      2.00000
    102      -6.4313      2.00000
    103      -6.4147      2.00000
    104      -6.4035      2.00000
    105      -6.3987      2.00000
    106      -6.3960      2.00000
    107      -6.3954      2.00000
    108      -6.3934      2.00000
    109      -6.3890      2.00000
    110      -6.3872      2.00000
    111      -6.3856      2.00000
    112      -6.3819      2.00000
    113      -6.3799      2.00000
    114      -6.3764      2.00000
    115      -6.3757      2.00000
    116      -6.3741      2.00000
    117      -6.3713      2.00000
    118      -6.3700      2.00000
    119      -6.3620      2.00000
    120      -6.3618      2.00000
    121       0.8806      0.00000
    122       0.8811      0.00000
    123       0.8887      0.00000
    124       0.8915      0.00000
    125       0.8990      0.00000
    126       0.9055      0.00000
    127       0.9169      0.00000
    128       0.9291      0.00000
    129       0.9365      0.00000
    130       0.9538      0.00000
    131       0.9629      0.00000
    132       0.9771      0.00000
    133       0.9966      0.00000
    134       0.9981      0.00000
    135       1.0154      0.00000
    136       1.0241      0.00000
    137       1.0289      0.00000
    138       1.0347      0.00000
    139       1.0560      0.00000
    140       1.0696      0.00000
    141       1.0962      0.00000
    142       1.1147      0.00000
    143       1.1170      0.00000
    144       1.1220      0.00000
    145       1.1297      0.00000
    146       1.1310      0.00000
    147       1.1483      0.00000
    148       1.1564      0.00000
    149       1.1820      0.00000
    150       1.1847      0.00000
    151       1.2184      0.00000
    152       1.2184      0.00000
    153       1.2517      0.00000
    154       1.2521      0.00000
    155       1.2747      0.00000
    156       1.3024      0.00000
    157       1.3388      0.00000
    158       1.3757      0.00000
    159       1.4158      0.00000
    160       1.4502      0.00000

 k-point     9 :       0.4000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -20.6659      2.00000
      2     -20.6650      2.00000
      3     -20.6606      2.00000
      4     -20.6578      2.00000
      5     -20.6547      2.00000
      6     -20.6524      2.00000
      7     -20.6507      2.00000
      8     -20.6493      2.00000
      9     -20.6477      2.00000
     10     -20.6459      2.00000
     11     -20.6444      2.00000
     12     -20.6437      2.00000
     13     -20.6423      2.00000
     14     -20.6402      2.00000
     15     -20.6402      2.00000
     16     -20.6395      2.00000
     17     -20.6355      2.00000
     18     -20.6355      2.00000
     19     -20.6309      2.00000
     20     -20.6309      2.00000
     21     -20.6281      2.00000
     22     -20.6281      2.00000
     23     -20.6093      2.00000
     24     -20.6093      2.00000
     25     -12.4156      2.00000
     26     -12.4149      2.00000
     27     -12.4128      2.00000
     28     -12.4121      2.00000
     29     -12.4061      2.00000
     30     -12.4053      2.00000
     31     -12.4022      2.00000
     32     -12.4016      2.00000
     33     -12.3997      2.00000
     34     -12.3995      2.00000
     35     -12.3965      2.00000
     36     -12.3964      2.00000
     37     -12.3941      2.00000
     38     -12.3941      2.00000
     39     -12.3890      2.00000
     40     -12.3889      2.00000
     41     -12.3866      2.00000
     42     -12.3864      2.00000
     43     -12.3852      2.00000
     44     -12.3852      2.00000
     45     -12.3773      2.00000
     46     -12.3773      2.00000
     47     -12.3764      2.00000
     48     -12.3764      2.00000
     49      -7.0275      2.00000
     50      -7.0275      2.00000
     51      -7.0163      2.00000
     52      -7.0163      2.00000
     53      -7.0017      2.00000
     54      -7.0015      2.00000
     55      -6.9884      2.00000
     56      -6.9881      2.00000
     57      -6.9719      2.00000
     58      -6.9717      2.00000
     59      -6.9553      2.00000
     60      -6.9550      2.00000
     61      -6.9426      2.00000
     62      -6.9390      2.00000
     63      -6.9323      2.00000
     64      -6.9282      2.00000
     65      -6.9251      2.00000
     66      -6.9197      2.00000
     67      -6.9100      2.00000
     68      -6.8982      2.00000
     69      -6.8898      2.00000
     70      -6.8882      2.00000
     71      -6.8526      2.00000
     72      -6.8526      2.00000
     73      -6.7224      2.00000
     74      -6.7223      2.00000
     75      -6.7103      2.00000
     76      -6.7096      2.00000
     77      -6.6956      2.00000
     78      -6.6933      2.00000
     79      -6.6797      2.00000
     80      -6.6779      2.00000
     81      -6.6610      2.00000
     82      -6.6592      2.00000
     83      -6.6474      2.00000
     84      -6.6387      2.00000
     85      -6.6184      2.00000
     86      -6.5980      2.00000
     87      -6.5847      2.00000
     88      -6.5826      2.00000
     89      -6.5757      2.00000
     90      -6.5613      2.00000
     91      -6.5503      2.00000
     92      -6.5408      2.00000
     93      -6.5326      2.00000
     94      -6.5230      2.00000
     95      -6.5214      2.00000
     96      -6.5208      2.00000
     97      -6.5139      2.00000
     98      -6.5116      2.00000
     99      -6.5101      2.00000
    100      -6.5091      2.00000
    101      -6.4999      2.00000
    102      -6.4989      2.00000
    103      -6.4902      2.00000
    104      -6.4899      2.00000
    105      -6.4870      2.00000
    106      -6.4799      2.00000
    107      -6.4768      2.00000
    108      -6.4725      2.00000
    109      -6.4683      2.00000
    110      -6.4645      2.00000
    111      -6.4612      2.00000
    112      -6.4571      2.00000
    113      -6.4569      2.00000
    114      -6.4515      2.00000
    115      -6.4501      2.00000
    116      -6.4466      2.00000
    117      -6.4441      2.00000
    118      -6.4418      2.00000
    119      -6.4332      2.00000
    120      -6.4320      2.00000
    121       0.5287      0.00000
    122       0.5432      0.00000
    123       0.5592      0.00000
    124       0.5808      0.00000
    125       0.6097      0.00000
    126       0.6117      0.00000
    127       0.6204      0.00000
    128       0.6312      0.00000
    129       0.6467      0.00000
    130       0.6468      0.00000
    131       0.6689      0.00000
    132       0.6765      0.00000
    133       0.6989      0.00000
    134       0.7047      0.00000
    135       0.7319      0.00000
    136       0.7324      0.00000
    137       0.7586      0.00000
    138       0.7612      0.00000
    139       0.7858      0.00000
    140       0.7885      0.00000
    141       0.8057      0.00000
    142       0.8076      0.00000
    143       0.8146      0.00000
    144       0.8153      0.00000
    145       1.1117      0.00000
    146       1.1189      0.00000
    147       1.1248      0.00000
    148       1.1299      0.00000
    149       1.1425      0.00000
    150       1.1585      0.00000
    151       1.1785      0.00000
    152       1.2044      0.00000
    153       1.2339      0.00000
    154       1.2641      0.00000
    155       1.2694      0.00000
    156       1.2828      0.00000
    157       1.3020      0.00000
    158       1.3052      0.00000
    159       1.3296      0.00000
    160       1.3386      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
 10.208  13.574  -0.000  -0.005  -0.000   0.000   0.018   0.000
 13.574  18.050  -0.000  -0.006  -0.000   0.000   0.025   0.000
 -0.000  -0.000  -4.321   0.000   0.000   8.452  -0.000  -0.000
 -0.005  -0.006   0.000  -4.351  -0.000  -0.000   8.498   0.000
 -0.000  -0.000   0.000  -0.000  -4.321  -0.000   0.000   8.452
  0.000   0.000   8.452  -0.000  -0.000 -18.667   0.000   0.000
  0.018   0.025  -0.000   8.498   0.000   0.000 -18.733  -0.000
  0.000   0.000  -0.000   0.000   8.452   0.000  -0.000 -18.667
 total augmentation occupancy for first ion, spin component:           1
  8.587  -3.840  -0.003  -1.186   0.000  -0.000  -0.224   0.000
 -3.840   1.841   0.002   0.762   0.000   0.000   0.136   0.000
 -0.003   0.002   1.180  -0.001   0.000   0.073  -0.000   0.000
 -1.186   0.762  -0.001   2.362   0.000  -0.000   0.247   0.000
  0.000   0.000   0.000   0.000   1.183   0.000   0.000   0.073
 -0.000   0.000   0.073  -0.000   0.000   0.005  -0.000   0.000
 -0.224   0.136  -0.000   0.247   0.000  -0.000   0.030   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.005


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


    CHARGE:  cpu time      2.0491: real time      2.0647
    FORLOC:  cpu time      0.2382: real time      0.2392
    FORNL :  cpu time     12.6080: real time     12.7008
    STRESS:  cpu time     51.8809: real time     52.3043
    FORCOR:  cpu time      0.7287: real time      0.7358
    FORHAR:  cpu time      0.3755: real time      0.3777
    MIXING:  cpu time      0.0424: real time      0.0427
    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)   -4.82021

 E6    (eV) :    -3.6074
 E8    (eV) :    -1.2128
 % E8        : 25.16
    FORVDW:  cpu time      0.5381: real time      0.5409

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   158.69469   158.69469   158.69469
  Ewald  376952.98590************384348.42717     0.00000     0.00000     0.00000
  Hartree381422.93454************383582.99281    -0.00000    -0.00000    -0.00000
  E(xc)    -940.44677  -939.91800  -904.67349     0.00000    -0.00000     0.00000
  Local  ************762459.41167************    -0.00000     0.00000    -0.00000
  n-local  -334.52251  -334.59690  -463.06524    -0.00000     0.00000    -0.22825
  augment    14.33262    14.38269    12.80877    -0.00000     0.00000     0.00000
  Kinetic  4201.83736  4200.93738  3467.96636     0.00000     0.00000    -0.20940
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.14014    -5.82216    -5.35688    -0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06725     0.15942    -0.08345     0.00000     0.00000     0.00000
  in kB      -0.06667     0.15806    -0.08274     0.00000     0.00000     0.00000
  external pressure =        0.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1615.98
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 94.700952068  0.000000000     0.000000000  0.010559556  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     4.018630062 94.700952068  4.246223031     0.248841019  0.010559556  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.796E-15 0.193E+04 -.137E+03   0.570E-14 -.193E+04 0.144E+03   0.207E-18 -.484E-01 -.671E+01   0.606E-14 -.109E-01 0.576E-03
   0.205E-14 -.143E+04 -.133E+03   0.586E-14 0.143E+04 0.140E+03   0.436E-18 0.188E-04 -.686E+01   -.123E-13 0.443E-02 -.120E-02
   0.383E-13 -.160E+04 -.133E+03   -.146E-14 0.160E+04 0.140E+03   0.901E-18 -.178E-03 -.686E+01   -.212E-13 0.878E-02 0.224E-02
   0.903E-15 -.843E+02 -.133E+03   0.734E-14 0.843E+02 0.140E+03   -.108E-17 0.164E-03 -.686E+01   -.383E-14 -.316E-02 -.601E-03
   0.424E-13 0.421E+03 -.133E+03   0.115E-14 -.421E+03 0.140E+03   -.677E-18 -.388E-03 -.686E+01   0.416E-14 0.507E-02 -.131E-02
   -.250E-15 0.590E+03 -.133E+03   0.470E-14 -.590E+03 0.140E+03   0.403E-18 -.442E-04 -.686E+01   0.566E-14 -.279E-02 -.201E-02
   0.416E-13 -.253E+03 -.133E+03   -.135E-14 0.253E+03 0.140E+03   -.544E-18 0.404E-03 -.686E+01   -.119E-13 -.705E-02 -.821E-03
   0.466E-13 0.758E+03 -.133E+03   0.367E-15 -.758E+03 0.140E+03   0.695E-18 0.461E-03 -.686E+01   -.417E-14 -.122E-01 -.275E-02
   0.126E-14 0.927E+03 -.133E+03   0.607E-14 -.927E+03 0.140E+03   0.625E-18 0.821E-03 -.686E+01   0.135E-13 -.156E-01 -.286E-02
   0.640E-15 -.421E+03 -.133E+03   0.368E-14 0.421E+03 0.140E+03   -.576E-18 0.388E-03 -.686E+01   -.213E-13 -.507E-02 -.131E-02
   0.674E-15 0.253E+03 -.133E+03   0.503E-14 -.253E+03 0.140E+03   -.334E-18 -.404E-03 -.686E+01   -.431E-14 0.705E-02 -.821E-03
   0.382E-13 0.110E+04 -.133E+03   -.217E-14 -.110E+04 0.140E+03   0.698E-18 0.725E-03 -.686E+01   -.337E-14 -.103E-01 -.372E-02
   0.396E-13 -.590E+03 -.133E+03   0.123E-14 0.590E+03 0.140E+03   0.428E-18 0.442E-04 -.686E+01   -.212E-13 0.279E-02 -.201E-02
   0.367E-15 -.177E+04 -.133E+03   0.428E-14 0.177E+04 0.140E+03   0.934E-19 0.387E-03 -.686E+01   -.996E-14 0.105E-01 0.435E-02
   0.396E-13 0.177E+04 -.133E+03   -.456E-15 -.177E+04 0.140E+03   0.298E-18 -.387E-03 -.686E+01   0.351E-14 -.105E-01 0.435E-02
   0.441E-13 -.927E+03 -.133E+03   0.590E-15 0.927E+03 0.140E+03   0.674E-18 -.821E-03 -.686E+01   -.329E-13 0.156E-01 -.286E-02
   0.514E-14 -.758E+03 -.133E+03   0.568E-14 0.758E+03 0.140E+03   -.494E-19 -.461E-03 -.686E+01   -.132E-13 0.122E-01 -.275E-02
   0.232E-14 -.110E+04 -.133E+03   0.513E-14 0.110E+04 0.140E+03   0.498E-18 -.725E-03 -.686E+01   -.135E-13 0.103E-01 -.372E-02
   0.190E-14 0.160E+04 -.133E+03   0.553E-14 -.160E+04 0.140E+03   -.128E-17 0.178E-03 -.686E+01   0.101E-13 -.878E-02 0.224E-02
   0.465E-14 0.126E+04 -.133E+03   0.585E-14 -.126E+04 0.140E+03   0.697E-18 0.209E-03 -.686E+01   0.123E-13 -.458E-02 -.363E-02
   0.398E-13 0.843E+02 -.133E+03   -.437E-14 -.843E+02 0.140E+03   0.128E-17 -.164E-03 -.686E+01   -.136E-13 0.316E-02 -.601E-03
   0.354E-13 0.143E+04 -.133E+03   -.278E-14 -.143E+04 0.140E+03   0.615E-18 -.188E-04 -.686E+01   0.178E-15 -.443E-02 -.120E-02
   0.376E-13 -.126E+04 -.133E+03   0.139E-14 0.126E+04 0.140E+03   0.789E-19 -.209E-03 -.686E+01   -.292E-13 0.458E-02 -.363E-02
   0.416E-13 -.193E+04 -.137E+03   -.273E-14 0.193E+04 0.144E+03   0.346E-18 0.484E-01 -.671E+01   -.131E-13 0.109E-01 0.576E-03
   0.647E-14 -.632E+02 -.325E+02   -.386E-14 0.632E+02 0.385E+02   0.199E-19 0.157E-03 -.603E+01   -.163E-14 -.185E-02 0.333E-05
   0.927E-15 -.274E+03 -.325E+02   -.104E-13 0.274E+03 0.385E+02   0.150E-20 -.172E-03 -.603E+01   -.113E-14 0.280E-02 -.609E-03
   0.622E-14 -.147E+03 -.325E+02   -.525E-14 0.147E+03 0.385E+02   -.300E-20 -.579E-04 -.603E+01   -.275E-14 0.635E-03 -.115E-03
   0.740E-14 0.211E+02 -.325E+02   -.425E-14 -.211E+02 0.385E+02   -.786E-20 -.739E-04 -.603E+01   -.190E-14 0.822E-03 0.271E-05
   0.111E-14 -.190E+03 -.325E+02   -.107E-13 0.190E+03 0.385E+02   0.538E-20 -.220E-03 -.603E+01   -.174E-14 0.311E-02 -.376E-03
   0.254E-16 -.105E+03 -.325E+02   -.111E-13 0.105E+03 0.385E+02   -.113E-19 0.998E-04 -.603E+01   -.329E-14 -.138E-02 -.185E-04
   0.562E-14 -.316E+03 -.325E+02   -.545E-14 0.316E+03 0.385E+02   -.819E-20 -.827E-04 -.603E+01   -.435E-14 0.110E-02 -.494E-03
   0.617E-16 -.211E+02 -.325E+02   -.113E-13 0.211E+02 0.385E+02   -.631E-20 0.739E-04 -.603E+01   -.568E-15 -.822E-03 0.271E-05
   -.855E-15 0.147E+03 -.325E+02   -.103E-13 -.147E+03 0.385E+02   0.135E-20 0.579E-04 -.603E+01   0.108E-14 -.635E-03 -.115E-03
   0.757E-14 0.105E+03 -.325E+02   -.397E-14 -.105E+03 0.385E+02   -.109E-19 -.998E-04 -.603E+01   0.113E-14 0.138E-02 -.185E-04
   -.705E-15 0.483E+03 -.331E+02   -.656E-14 -.483E+03 0.392E+02   0.117E-19 -.202E-01 -.602E+01   0.869E-15 -.289E-02 0.202E-03
   0.677E-14 0.442E+03 -.325E+02   -.398E-14 -.442E+03 0.385E+02   0.330E-20 0.700E-03 -.603E+01   -.916E-16 -.258E-02 0.483E-03
   0.728E-14 -.232E+03 -.325E+02   -.429E-14 0.232E+03 0.385E+02   0.125E-19 -.274E-03 -.603E+01   -.495E-14 0.414E-02 -.435E-03
   -.369E-15 -.358E+03 -.325E+02   -.112E-13 0.358E+03 0.385E+02   -.917E-20 -.754E-04 -.603E+01   -.140E-14 0.841E-03 -.170E-05
   0.606E-14 -.400E+03 -.325E+02   -.341E-14 0.400E+03 0.385E+02   0.128E-19 -.126E-03 -.603E+01   -.223E-14 0.195E-02 0.192E-03
   0.710E-14 0.190E+03 -.325E+02   -.538E-14 -.190E+03 0.385E+02   -.505E-21 0.220E-03 -.603E+01   -.113E-15 -.311E-02 -.376E-03
   -.427E-15 0.232E+03 -.325E+02   -.102E-13 -.232E+03 0.385E+02   0.305E-20 0.274E-03 -.603E+01   0.251E-14 -.414E-02 -.435E-03
   0.692E-14 -.483E+03 -.331E+02   -.257E-14 0.483E+03 0.392E+02   0.294E-20 0.202E-01 -.602E+01   -.255E-14 0.289E-02 0.202E-03
   0.414E-15 0.632E+02 -.325E+02   -.112E-13 -.632E+02 0.385E+02   -.177E-19 -.157E-03 -.603E+01   -.465E-15 0.185E-02 0.333E-05
   0.636E-14 0.274E+03 -.325E+02   -.591E-14 -.274E+03 0.385E+02   0.366E-20 0.172E-03 -.603E+01   -.144E-14 -.280E-02 -.609E-03
   -.164E-15 0.316E+03 -.325E+02   -.985E-14 -.316E+03 0.385E+02   0.150E-20 0.827E-04 -.603E+01   0.176E-14 -.110E-02 -.494E-03
   0.483E-14 0.358E+03 -.325E+02   -.390E-14 -.358E+03 0.385E+02   -.863E-20 0.754E-04 -.603E+01   -.357E-15 -.841E-03 -.170E-05
   -.862E-16 0.400E+03 -.325E+02   -.112E-13 -.400E+03 0.385E+02   0.630E-20 0.126E-03 -.603E+01   0.102E-14 -.195E-02 0.192E-03
   0.172E-15 -.442E+03 -.325E+02   -.109E-13 0.442E+03 0.385E+02   -.734E-20 -.700E-03 -.603E+01   -.880E-15 0.258E-02 0.483E-03
   0.576E-13 -.200E+04 0.141E+03   0.120E-13 0.200E+04 -.179E+03   0.106E-17 -.212E-02 0.372E+02   -.450E-13 0.122E-01 -.105E-02
   0.244E-14 -.137E+04 0.141E+03   -.632E-14 0.137E+04 -.179E+03   0.128E-17 -.298E-02 0.372E+02   -.175E-13 0.123E-01 0.404E-02
   0.679E-13 -.158E+04 0.141E+03   0.149E-13 0.158E+04 -.179E+03   0.770E-18 -.115E-02 0.372E+02   -.422E-13 0.589E-02 0.378E-02
   0.296E-15 -.179E+04 0.141E+03   -.119E-14 0.179E+04 -.179E+03   0.104E-17 -.874E-03 0.372E+02   -.206E-13 0.653E-02 0.980E-03
   0.804E-13 -.116E+04 0.141E+03   0.677E-14 0.116E+04 -.179E+03   -.168E-17 -.429E-02 0.372E+02   -.527E-13 0.189E-01 0.310E-02
   0.714E-13 0.105E+03 0.141E+03   0.117E-13 -.105E+03 -.179E+03   0.154E-17 -.832E-03 0.372E+02   -.285E-13 0.391E-02 0.500E-03
   0.698E-13 -.737E+03 0.141E+03   0.153E-13 0.737E+03 -.179E+03   -.365E-18 -.502E-03 0.372E+02   -.368E-13 0.355E-02 0.199E-02
   -.652E-14 0.241E+04 0.145E+03   -.271E-14 -.241E+04 -.183E+03   -.675E-18 0.116E+00 0.373E+02   -.904E-15 -.138E-01 0.847E-03
   0.722E-13 0.221E+04 0.141E+03   0.110E-13 -.221E+04 -.178E+03   0.103E-18 -.205E-02 0.372E+02   -.855E-14 -.139E-01 -.295E-02
   -.728E-15 0.200E+04 0.141E+03   -.100E-14 -.200E+04 -.179E+03   0.217E-18 0.212E-02 0.372E+02   -.152E-14 -.122E-01 -.105E-02
   0.648E-13 0.179E+04 0.141E+03   0.146E-13 -.179E+04 -.179E+03   0.120E-17 0.874E-03 0.372E+02   -.242E-13 -.653E-02 0.980E-03
   -.148E-14 0.158E+04 0.141E+03   -.102E-15 -.158E+04 -.179E+03   0.253E-18 0.115E-02 0.372E+02   0.278E-14 -.589E-02 0.378E-02
   0.701E-13 0.137E+04 0.141E+03   0.717E-14 -.137E+04 -.179E+03   0.533E-18 0.298E-02 0.372E+02   -.239E-13 -.123E-01 0.404E-02
   -.232E-14 0.116E+04 0.141E+03   -.176E-14 -.116E+04 -.179E+03   -.913E-18 0.429E-02 0.372E+02   0.675E-14 -.189E-01 0.310E-02
   0.802E-13 0.948E+03 0.141E+03   0.821E-14 -.948E+03 -.179E+03   -.777E-18 0.313E-02 0.372E+02   -.183E-13 -.151E-01 0.320E-02
   -.456E-14 0.737E+03 0.141E+03   -.167E-14 -.737E+03 -.179E+03   -.491E-18 0.502E-03 0.372E+02   -.435E-14 -.355E-02 0.199E-02
   0.729E-13 0.527E+03 0.141E+03   0.156E-13 -.527E+03 -.179E+03   0.861E-18 -.152E-02 0.372E+02   -.779E-14 0.622E-02 0.116E-02
   -.119E-14 0.316E+03 0.141E+03   -.202E-14 -.316E+03 -.179E+03   0.942E-18 -.192E-02 0.372E+02   -.149E-13 0.871E-02 0.694E-03
   0.303E-14 -.221E+04 0.141E+03   -.557E-15 0.221E+04 -.178E+03   -.969E-18 0.205E-02 0.372E+02   -.344E-13 0.139E-01 -.295E-02
   -.187E-14 -.105E+03 0.141E+03   -.172E-14 0.105E+03 -.179E+03   0.475E-18 0.832E-03 0.372E+02   -.838E-14 -.391E-02 0.500E-03
   0.685E-13 -.316E+03 0.141E+03   0.160E-13 0.316E+03 -.179E+03   -.122E-18 0.192E-02 0.372E+02   -.264E-13 -.871E-02 0.694E-03
   -.191E-14 -.527E+03 0.141E+03   -.156E-14 0.527E+03 -.179E+03   -.798E-18 0.152E-02 0.372E+02   -.380E-13 -.622E-02 0.116E-02
   0.276E-14 -.948E+03 0.141E+03   -.543E-14 0.948E+03 -.179E+03   0.204E-18 -.313E-02 0.372E+02   -.253E-13 0.151E-01 0.320E-02
   0.730E-13 -.241E+04 0.145E+03   0.824E-14 0.241E+04 -.183E+03   -.727E-18 -.116E+00 0.373E+02   -.452E-13 0.138E-01 0.847E-03
 -----------------------------------------------------------------------------------------------
   0.142E-11 0.638E-10 -.585E+03   -.751E-14 0.364E-11 -.256E-12   0.740E-17 -.278E-16 0.585E+03   -.713E-12 0.882E-10 0.679E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     20.00000      0.06171         0.000000     -0.005607     -0.062287
      0.00000     67.56605      0.06171        -0.000000     -0.000287      0.000205
      2.00932     69.94435      2.18482         0.000000     -0.001040     -0.002004
      0.00000     48.53963      0.06171         0.000000     -0.000065     -0.000088
      2.00932     41.40472      2.18482         0.000000      0.000091      0.000090
      0.00000     39.02642      0.06171        -0.000000     -0.000079      0.000492
      2.00932     50.91793      2.18482         0.000000     -0.000142     -0.000057
      2.00932     36.64812      2.18482         0.000000     -0.000267      0.001174
      0.00000     34.26981      0.06171        -0.000000     -0.000349      0.001597
      0.00000     53.29623      0.06171         0.000000     -0.000091      0.000090
      0.00000     43.78302      0.06171         0.000000      0.000142     -0.000057
      2.00932     31.89151      2.18482         0.000000     -0.000218      0.002334
      2.00932     55.67453      2.18482        -0.000000      0.000079      0.000492
      0.00000     72.32265      0.06171         0.000000     -0.006201     -0.001114
      2.00932     22.37830      2.18482         0.000000      0.006201     -0.001114
      2.00932     60.43114      2.18482        -0.000000      0.000349      0.001597
      0.00000     58.05284      0.06171         0.000000      0.000267      0.001174
      0.00000     62.80944      0.06171         0.000000      0.000218      0.002334
      0.00000     24.75660      0.06171         0.000000      0.001040     -0.002004
      0.00000     29.51321      0.06171         0.000000      0.000029      0.002152
      2.00932     46.16132      2.18482         0.000000      0.000065     -0.000088
      2.00932     27.13491      2.18482        -0.000000      0.000287      0.000205
      2.00932     65.18774      2.18482         0.000000     -0.000029      0.002152
      2.00932     74.70095      2.18482         0.000000      0.005607     -0.062287
      2.00932     50.91793      3.27724         0.000000     -0.000268      0.000399
      0.00000     62.80944      1.15413        -0.000000      0.000487      0.000744
      2.00932     55.67453      3.27724         0.000000      0.000062      0.000228
      2.00932     46.16132      3.27724         0.000000      0.000112      0.000467
      0.00000     58.05284      1.15413        -0.000000      0.000459      0.000330
      0.00000     53.29623      1.15413         0.000000     -0.000229      0.000287
      2.00932     65.18774      3.27724        -0.000000      0.000124      0.000692
      0.00000     48.53963      1.15413         0.000000     -0.000112      0.000467
      0.00000     39.02642      1.15413        -0.000000     -0.000062      0.000228
      2.00932     41.40472      3.27724         0.000000      0.000229      0.000287
      0.00000     20.00000      1.15413         0.000000     -0.000139      0.040433
      2.00932     22.37830      3.27724         0.000000      0.001119      0.000298
      2.00932     60.43114      3.27724        -0.000000      0.000669      0.000540
      0.00000     67.56605      1.15413         0.000000     -0.000036      0.000353
      2.00932     69.94435      3.27724         0.000000     -0.000133      0.000248
      2.00932     36.64812      3.27724        -0.000000     -0.000459      0.000330
      0.00000     34.26981      1.15413        -0.000000     -0.000669      0.000540
      2.00932     74.70095      3.27724         0.000000      0.000139      0.040433
      0.00000     43.78302      1.15413         0.000000      0.000268      0.000399
      2.00932     31.89151      3.27724         0.000000     -0.000487      0.000744
      0.00000     29.51321      1.15413        -0.000000     -0.000124      0.000692
      2.00932     27.13491      3.27724         0.000000      0.000036      0.000353
      0.00000     24.75660      1.15413         0.000000      0.000133      0.000248
      0.00000     72.32265      1.15413         0.000000     -0.001119      0.000298
      2.00932     69.94435      1.02490         0.000000     -0.001660      0.001506
      0.00000     62.80944      3.14801        -0.000000     -0.000747     -0.002946
      2.00932     65.18774      1.02490        -0.000000     -0.000418     -0.002731
      0.00000     67.56605      3.14801        -0.000000     -0.000595     -0.000509
      2.00932     60.43114      1.02490         0.000000     -0.001055     -0.002028
      2.00932     46.16132      1.02490         0.000000     -0.000179     -0.000422
      2.00932     55.67453      1.02490        -0.000000     -0.000097     -0.000549
      0.00000     20.00000      3.14801        -0.000000     -0.016489      0.020441
      2.00932     22.37830      1.02490        -0.000000      0.006912      0.001632
      0.00000     24.75660      3.14801         0.000000      0.001660      0.001506
      2.00932     27.13491      1.02490         0.000000      0.000595     -0.000509
      0.00000     29.51321      3.14801        -0.000000      0.000418     -0.002731
      2.00932     31.89151      1.02490        -0.000000      0.000747     -0.002946
      0.00000     34.26981      3.14801         0.000000      0.001055     -0.002028
      2.00932     36.64812      1.02490        -0.000000      0.000768     -0.001320
      0.00000     39.02642      3.14801        -0.000000      0.000097     -0.000549
      2.00932     41.40472      1.02490        -0.000000     -0.000371     -0.000263
      0.00000     43.78302      3.14801        -0.000000     -0.000424     -0.000325
      0.00000     72.32265      3.14801        -0.000000     -0.006912      0.001632
      0.00000     48.53963      3.14801         0.000000      0.000179     -0.000422
      2.00932     50.91793      1.02490        -0.000000      0.000424     -0.000325
      0.00000     53.29623      3.14801        -0.000000      0.000371     -0.000263
      0.00000     58.05284      3.14801        -0.000000     -0.000768     -0.001320
      2.00932     74.70095      1.02490        -0.000000      0.016489      0.020441
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.006660


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -484.66141472 eV

  energy  without entropy=     -484.66141472  energy(sigma->0) =     -484.66141472
 


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


    POTLOK:  cpu time      0.5938: real time      0.5982


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


 writing wavefunctions
     LOOP+:  cpu time   1800.7781: real time   1815.3380
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   353781. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      71447. kBytes
   fftplans  :      39836. kBytes
   grid      :      68812. kBytes
   one-center:         55. kBytes
   wavefun   :     143631. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1840.251
                            User time (sec):     1787.584
                          System time (sec):       52.667
                         Elapsed time (sec):     1856.987
  
                   Maximum memory used (kb):      870380.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       559868
                          Major page faults:          126
                 Voluntary context switches:         2576
