 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  16:58:52
 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 = -5
   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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 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 =    -5;   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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  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      6.4854: real time      6.5425
 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:
 number of electron     240.0000004 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      0.5984: real time      0.6017
    SETDIJ:  cpu time      0.0074: real time      0.0076
     EDDAV:  cpu time     51.0088: real time     51.4169
 BZINTS: Fermi energy:   -6.010471;  240.000000 electrons
         Band energy:-0.255845E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      2.0846: real time      2.0991
    MIXING:  cpu time      0.0235: real time      0.0237
    --------------------------------------------
      LOOP:  cpu time     53.7287: real time     54.1550

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.4798412E+03  (-0.2923113E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1089132 magnetization 

 Broyden mixing:
  rms(total) = 0.15820E-02    rms(broyden)= 0.15820E-02
  rms(prec ) = 0.16571E-02
  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   =   -384904.50815557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.11045312
  PAW double counting   =     21678.11317903   -21728.15711453
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2558.45234222
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84122091 eV

  energy without entropy =     -479.84122091  energy(sigma->0) =     -479.84122091


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




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


    POTLOK:  cpu time      0.5917: real time      0.5950
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     52.6284: real time     53.0434
 BZINTS: Fermi energy:   -6.010300;  240.000000 electrons
         Band energy:-0.255835E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      2.0803: real time      2.0970
    MIXING:  cpu time      0.0193: real time      0.0194
    --------------------------------------------
      LOOP:  cpu time     55.3307: real time     55.7659

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.5353140E-06  (-0.2299770E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1089612 magnetization 

 Broyden mixing:
  rms(total) = 0.83034E-03    rms(broyden)= 0.83033E-03
  rms(prec ) = 0.95202E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3264
  1.3264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384904.60593514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10943695
  PAW double counting   =     21678.11484424   -21728.15859436
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2558.35373239
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84122145 eV

  energy without entropy =     -479.84122145  energy(sigma->0) =     -479.84122145


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




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


    POTLOK:  cpu time      0.5876: real time      0.5913
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     51.6014: real time     52.0208
 BZINTS: Fermi energy:   -6.009897;  240.000000 electrons
         Band energy:-0.255821E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      2.0757: real time      2.0910
    MIXING:  cpu time      0.0200: real time      0.0201
    --------------------------------------------
      LOOP:  cpu time     54.2961: real time     54.7346

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) :-0.6467908E-05  (-0.6248406E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1089721 magnetization 

 Broyden mixing:
  rms(total) = 0.36146E-03    rms(broyden)= 0.36145E-03
  rms(prec ) = 0.57351E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2868
  1.2868  1.2868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384904.75305537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10907978
  PAW double counting   =     21678.12077810   -21728.16447088
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2558.20631880
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84122792 eV

  energy without entropy =     -479.84122792  energy(sigma->0) =     -479.84122792


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




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


    POTLOK:  cpu time      0.7413: real time      0.7455
    SETDIJ:  cpu time      0.0173: real time      0.0174
     EDDAV:  cpu time     50.1986: real time     50.6113
 BZINTS: Fermi energy:   -6.009467;  240.000000 electrons
         Band energy:-0.255806E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      2.0825: real time      2.0967
    MIXING:  cpu time      0.0211: real time      0.0212
    --------------------------------------------
      LOOP:  cpu time     53.0659: real time     53.4972

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) :-0.8671341E-05  (-0.3827308E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1089745 magnetization 

 Broyden mixing:
  rms(total) = 0.30377E-03    rms(broyden)= 0.30377E-03
  rms(prec ) = 0.52972E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1615
  0.9410  1.2718  1.2718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384904.89533570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10907166
  PAW double counting   =     21678.12448883   -21728.16819166
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2558.06402898
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84123659 eV

  energy without entropy =     -479.84123659  energy(sigma->0) =     -479.84123659


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




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


    POTLOK:  cpu time      0.5910: real time      0.5946
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     41.7819: real time     42.1177
 BZINTS: Fermi energy:   -6.009181;  240.000000 electrons
         Band energy:-0.255796E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      2.0732: real time      2.0874
    MIXING:  cpu time      0.0233: real time      0.0234
    --------------------------------------------
      LOOP:  cpu time     44.4803: real time     44.8340

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) :-0.5698759E-05  (-0.1578523E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1089730 magnetization 

 Broyden mixing:
  rms(total) = 0.26638E-03    rms(broyden)= 0.26638E-03
  rms(prec ) = 0.50422E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2819
  1.6563  0.8976  1.2869  1.2869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384904.99835198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10914485
  PAW double counting   =     21678.08935060   -21728.13307196
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2557.96107305
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84124229 eV

  energy without entropy =     -479.84124229  energy(sigma->0) =     -479.84124229


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




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


    POTLOK:  cpu time      0.5870: real time      0.5904
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     40.3599: real time     40.6817
 BZINTS: Fermi energy:   -6.008463;  240.000000 electrons
         Band energy:-0.255777E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0052: real time      0.0052
    CHARGE:  cpu time      2.0693: real time      2.0862
    MIXING:  cpu time      0.0219: real time      0.0222
    --------------------------------------------
      LOOP:  cpu time     43.0486: real time     43.3911

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) :-0.9932737E-05  (-0.2705952E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1089695 magnetization 

 Broyden mixing:
  rms(total) = 0.22708E-03    rms(broyden)= 0.22708E-03
  rms(prec ) = 0.47485E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3823
  1.8143  1.8143  1.1797  1.0516  1.0516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384905.19368052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10907008
  PAW double counting   =     21678.04871612   -21728.09244252
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2557.76567464
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84125222 eV

  energy without entropy =     -479.84125222  energy(sigma->0) =     -479.84125222


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




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


    POTLOK:  cpu time      0.5910: real time      0.5953
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     42.1033: real time     42.4817
 BZINTS: Fermi energy:   -6.006939;  240.000000 electrons
         Band energy:-0.255739E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0052: real time      0.0052
    CHARGE:  cpu time      2.0680: real time      2.0859
    MIXING:  cpu time      0.0211: real time      0.0212
    --------------------------------------------
      LOOP:  cpu time     44.7938: real time     45.1947

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.1655828E-04  (-0.4751874E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1089702 magnetization 

 Broyden mixing:
  rms(total) = 0.21416E-03    rms(broyden)= 0.21416E-03
  rms(prec ) = 0.45164E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5309
  2.9486  1.9707  1.1746  1.1746  0.9585  0.9585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384905.56456059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10901468
  PAW double counting   =     21678.00183232   -21728.04556466
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2557.39474978
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84126878 eV

  energy without entropy =     -479.84126878  energy(sigma->0) =     -479.84126878


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




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


    POTLOK:  cpu time      0.5891: real time      0.5936
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     46.8573: real time     47.2113
 BZINTS: Fermi energy:   -6.004287;  240.000000 electrons
         Band energy:-0.255677E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0052: real time      0.0052
    CHARGE:  cpu time      2.0824: real time      2.0962
    MIXING:  cpu time      0.0212: real time      0.0213
    --------------------------------------------
      LOOP:  cpu time     49.5605: real time     49.9330

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.2208040E-04  (-0.1902120E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1089705 magnetization 

 Broyden mixing:
  rms(total) = 0.21220E-03    rms(broyden)= 0.21220E-03
  rms(prec ) = 0.42470E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7019
  3.7128  2.3412  1.4690  1.4690  1.0604  0.9305  0.9305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384906.18574074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10904528
  PAW double counting   =     21677.98438889   -21728.02813634
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2556.77360721
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84129086 eV

  energy without entropy =     -479.84129086  energy(sigma->0) =     -479.84129086


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




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


    POTLOK:  cpu time      0.5951: real time      0.5986
    SETDIJ:  cpu time      0.0162: real time      0.0163
     EDDAV:  cpu time     51.0754: real time     51.4664
 BZINTS: Fermi energy:   -5.998784;  240.000000 electrons
         Band energy:-0.255552E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0052: real time      0.0053
    CHARGE:  cpu time      2.0714: real time      2.0851
    MIXING:  cpu time      0.0221: real time      0.0223
    --------------------------------------------
      LOOP:  cpu time     53.7855: real time     54.1940

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) :-0.2807538E-04  (-0.3601059E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1089783 magnetization 

 Broyden mixing:
  rms(total) = 0.27928E-03    rms(broyden)= 0.27928E-03
  rms(prec ) = 0.42139E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2078
  7.9471  2.5442  1.7041  1.2289  1.2289  0.9573  1.0261  1.0261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384907.44269110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10910849
  PAW double counting   =     21678.07699073   -21728.12073826
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2555.51674805
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84131893 eV

  energy without entropy =     -479.84131893  energy(sigma->0) =     -479.84131893


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




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


    POTLOK:  cpu time      0.5927: real time      0.5962
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     54.1241: real time     54.5577
 BZINTS: Fermi energy:   -5.994290;  240.000000 electrons
         Band energy:-0.255448E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      2.0645: real time      2.0890
    MIXING:  cpu time      0.0219: real time      0.0220
    --------------------------------------------
      LOOP:  cpu time     56.8136: real time     57.2754

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) :-0.9779775E-05  (-0.1169841E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1089803 magnetization 

 Broyden mixing:
  rms(total) = 0.29151E-03    rms(broyden)= 0.29151E-03
  rms(prec ) = 0.40462E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0891
  8.6322  2.6514  1.7523  1.2790  1.2790  1.0072  1.0072  0.9564  0.2371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384908.48280629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10902112
  PAW double counting   =     21678.10047146   -21728.14420606
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2554.47656819
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84132871 eV

  energy without entropy =     -479.84132871  energy(sigma->0) =     -479.84132871


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




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


    POTLOK:  cpu time      0.5957: real time      0.5992
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     52.1241: real time     52.5295
 BZINTS: Fermi energy:   -5.992966;  240.000000 electrons
         Band energy:-0.255415E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      2.0754: real time      2.0894
    MIXING:  cpu time      0.0232: real time      0.0233
    --------------------------------------------
      LOOP:  cpu time     54.8290: real time     55.2519

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) :-0.5595208E-05  (-0.1445698E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1089669 magnetization 

 Broyden mixing:
  rms(total) = 0.42536E-03    rms(broyden)= 0.42534E-03
  rms(prec ) = 0.50427E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8794
  8.6034  2.6511  1.7474  1.2811  1.2811  1.0087  1.0087  0.9575  0.2092  0.0453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384908.80833568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10898277
  PAW double counting   =     21678.07871711   -21728.12244443
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2554.15101334
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84133431 eV

  energy without entropy =     -479.84133431  energy(sigma->0) =     -479.84133431


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




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


    POTLOK:  cpu time      0.5971: real time      0.6004
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     39.5886: real time     39.8870
 BZINTS: Fermi energy:   -5.993135;  240.000000 electrons
         Band energy:-0.255415E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time     40.1961: real time     40.4978

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) :-0.2273155E-06  (-0.1336413E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1089669 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.69468729
  Ewald energy   TEWEN  =    375837.79769558
  -Hartree energ DENC   =   -384908.80873029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10897906
  PAW double counting   =     21678.07783709   -21728.12156378
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2554.15061587
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.84133454 eV

  energy without entropy =     -479.84133454  energy(sigma->0) =     -479.84133454


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




 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 -57.9021       2 -57.9244       3 -57.9245       4 -57.9289       5 -57.9213
       6 -57.9202       7 -57.9255       8 -57.9228       9 -57.9264      10 -57.9213
      11 -57.9255      12 -57.9277      13 -57.9202      14 -57.9237      15 -57.9237
      16 -57.9264      17 -57.9228      18 -57.9277      19 -57.9245      20 -57.9260
      21 -57.9289      22 -57.9244      23 -57.9260      24 -57.9021      25 -41.5971
      26 -41.5987      27 -41.5919      28 -41.6003      29 -41.5945      30 -41.5931
      31 -41.5970      32 -41.6003      33 -41.5919      34 -41.5931      35 -41.6331
      36 -41.5936      37 -41.5977      38 -41.5955      39 -41.5956      40 -41.5945
      41 -41.5977      42 -41.6331      43 -41.5971      44 -41.5987      45 -41.5970
      46 -41.5955      47 -41.5956      48 -41.5936      49 -71.5148      50 -71.5180
      51 -71.5163      52 -71.5148      53 -71.5167      54 -71.5191      55 -71.5106
      56 -71.5214      57 -71.5138      58 -71.5148      59 -71.5148      60 -71.5163
      61 -71.5180      62 -71.5167      63 -71.5131      64 -71.5106      65 -71.5117
      66 -71.5157      67 -71.5138      68 -71.5191      69 -71.5157      70 -71.5117
      71 -71.5131      72 -71.5214
 
 
 
 E-fermi :  -5.9931     XC(G=0):  -4.6015     alpha+bet : -3.1890

 Fermi energy:        -5.9931352554

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8301      2.00000
      2     -20.8267      2.00000
      3     -20.8221      2.00000
      4     -20.8123      2.00000
      5     -20.8042      2.00000
      6     -20.7928      2.00000
      7     -20.7798      2.00000
      8     -20.7658      2.00000
      9     -20.7506      2.00000
     10     -20.7347      2.00000
     11     -20.7184      2.00000
     12     -20.7018      2.00000
     13     -20.6853      2.00000
     14     -20.6691      2.00000
     15     -20.6535      2.00000
     16     -20.6387      2.00000
     17     -20.6250      2.00000
     18     -20.6126      2.00000
     19     -20.6018      2.00000
     20     -20.5929      2.00000
     21     -20.5833      2.00000
     22     -20.5789      2.00000
     23     -20.5740      2.00000
     24     -20.5714      2.00000
     25     -11.8417      2.00000
     26     -11.8412      2.00000
     27     -11.8412      2.00000
     28     -11.8401      2.00000
     29     -11.8400      2.00000
     30     -11.8382      2.00000
     31     -11.8379      2.00000
     32     -11.8378      2.00000
     33     -11.8354      2.00000
     34     -11.8346      2.00000
     35     -11.8327      2.00000
     36     -11.8295      2.00000
     37     -11.8260      2.00000
     38     -11.8219      2.00000
     39     -11.8173      2.00000
     40     -11.8124      2.00000
     41     -11.8073      2.00000
     42     -11.8026      2.00000
     43     -11.7981      2.00000
     44     -11.7942      2.00000
     45     -11.7890      2.00000
     46     -11.7877      2.00000
     47     -11.7846      2.00000
     48     -11.7833      2.00000
     49      -7.9736      2.00000
     50      -7.9735      2.00000
     51      -7.9646      2.00000
     52      -7.9644      2.00000
     53      -7.9511      2.00000
     54      -7.9506      2.00000
     55      -7.9301      2.00000
     56      -7.9296      2.00000
     57      -7.9111      2.00000
     58      -7.9085      2.00000
     59      -7.8910      2.00000
     60      -7.8855      2.00000
     61      -7.8765      2.00000
     62      -7.8559      2.00000
     63      -7.8289      2.00000
     64      -7.7999      2.00000
     65      -7.7701      2.00000
     66      -7.7408      2.00000
     67      -7.7132      2.00000
     68      -7.6884      2.00000
     69      -7.6647      2.00000
     70      -7.6485      2.00000
     71      -7.6346      2.00000
     72      -7.6264      2.00000
     73      -7.3130      2.00000
     74      -7.2853      2.00000
     75      -7.2432      2.00000
     76      -7.1875      2.00000
     77      -7.1262      2.00000
     78      -7.0576      2.00000
     79      -6.9850      2.00000
     80      -6.9099      2.00000
     81      -6.8923      2.00000
     82      -6.8833      2.00000
     83      -6.8692      2.00000
     84      -6.8465      2.00000
     85      -6.8334      2.00000
     86      -6.8221      2.00000
     87      -6.7910      2.00000
     88      -6.7565      2.00000
     89      -6.7553      2.00000
     90      -6.7158      2.00000
     91      -6.6801      2.00000
     92      -6.6729      2.00000
     93      -6.6272      2.00000
     94      -6.6050      2.00000
     95      -6.5794      2.00000
     96      -6.5319      2.00000
     97      -6.5302      2.00000
     98      -6.4804      2.00000
     99      -6.4615      2.00000
    100      -6.4309      2.00000
    101      -6.3944      2.00000
    102      -6.3823      2.00000
    103      -6.3355      2.00000
    104      -6.3314      2.00000
    105      -6.2913      2.00000
    106      -6.2729      2.00000
    107      -6.2505      2.00000
    108      -6.2197      2.00000
    109      -6.2138      2.00000
    110      -6.1820      2.00000
    111      -6.1724      2.00000
    112      -6.1532      2.00000
    113      -6.1336      2.00000
    114      -6.1314      2.00000
    115      -6.1172      2.00000
    116      -6.1077      2.00000
    117      -6.0955      2.00000
    118      -6.0701      2.00000
    119      -6.0495      2.00000
    120      -6.0376      2.00000
    121       1.2719      0.00000
    122       1.2842      0.00000
    123       1.3041      0.00000
    124       1.3350      0.00000
    125       1.3711      0.00000
    126       1.4178      0.00000
    127       1.4730      0.00000
    128       1.5365      0.00000
    129       1.6084      0.00000
    130       1.6879      0.00000
    131       1.7734      0.00000
    132       1.7744      0.00000
    133       1.7845      0.00000
    134       1.8019      0.00000
    135       1.8292      0.00000
    136       1.8597      0.00000
    137       1.8667      0.00000
    138       1.8983      0.00000
    139       1.9427      0.00000
    140       1.9630      0.00000
    141       1.9924      0.00000
    142       2.0469      0.00000
    143       2.0600      0.00000
    144       2.1054      0.00000
    145       2.1499      0.00000
    146       2.1672      0.00000
    147       2.2196      0.00000
    148       2.2316      0.00000
    149       2.2756      0.00000
    150       2.2974      0.00000
    151       2.3371      0.00000
    152       2.3619      0.00000
    153       2.3638      0.00000
    154       2.4297      0.00000
    155       2.4328      0.00000
    156       2.4939      0.00000
    157       2.5333      0.00000
    158       2.5433      0.00000
    159       2.5559      0.00000
    160       2.6132      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.7968      2.00000
      2     -20.7940      2.00000
      3     -20.7903      2.00000
      4     -20.7817      2.00000
      5     -20.7752      2.00000
      6     -20.7658      2.00000
      7     -20.7550      2.00000
      8     -20.7434      2.00000
      9     -20.7309      2.00000
     10     -20.7179      2.00000
     11     -20.7045      2.00000
     12     -20.6910      2.00000
     13     -20.6775      2.00000
     14     -20.6644      2.00000
     15     -20.6518      2.00000
     16     -20.6400      2.00000
     17     -20.6289      2.00000
     18     -20.6191      2.00000
     19     -20.6105      2.00000
     20     -20.6037      2.00000
     21     -20.5957      2.00000
     22     -20.5927      2.00000
     23     -20.5889      2.00000
     24     -20.5868      2.00000
     25     -11.8238      2.00000
     26     -11.8231      2.00000
     27     -11.8230      2.00000
     28     -11.8212      2.00000
     29     -11.8211      2.00000
     30     -11.8180      2.00000
     31     -11.8162      2.00000
     32     -11.8145      2.00000
     33     -11.8114      2.00000
     34     -11.8086      2.00000
     35     -11.8052      2.00000
     36     -11.8016      2.00000
     37     -11.7979      2.00000
     38     -11.7942      2.00000
     39     -11.7906      2.00000
     40     -11.7871      2.00000
     41     -11.7838      2.00000
     42     -11.7814      2.00000
     43     -11.7788      2.00000
     44     -11.7773      2.00000
     45     -11.7742      2.00000
     46     -11.7741      2.00000
     47     -11.7719      2.00000
     48     -11.7716      2.00000
     49      -7.9005      2.00000
     50      -7.9004      2.00000
     51      -7.8961      2.00000
     52      -7.8961      2.00000
     53      -7.8916      2.00000
     54      -7.8907      2.00000
     55      -7.8846      2.00000
     56      -7.8835      2.00000
     57      -7.8814      2.00000
     58      -7.8808      2.00000
     59      -7.8774      2.00000
     60      -7.8661      2.00000
     61      -7.8515      2.00000
     62      -7.8345      2.00000
     63      -7.8158      2.00000
     64      -7.7960      2.00000
     65      -7.7758      2.00000
     66      -7.7559      2.00000
     67      -7.7371      2.00000
     68      -7.7207      2.00000
     69      -7.7039      2.00000
     70      -7.6934      2.00000
     71      -7.6840      2.00000
     72      -7.6785      2.00000
     73      -7.2839      2.00000
     74      -7.2830      2.00000
     75      -7.2676      2.00000
     76      -7.2658      2.00000
     77      -7.2438      2.00000
     78      -7.2394      2.00000
     79      -7.2117      2.00000
     80      -7.2096      2.00000
     81      -7.1801      2.00000
     82      -7.1409      2.00000
     83      -7.0963      2.00000
     84      -7.0488      2.00000
     85      -6.9987      2.00000
     86      -6.9479      2.00000
     87      -6.8994      2.00000
     88      -6.8958      2.00000
     89      -6.8448      2.00000
     90      -6.8344      2.00000
     91      -6.7780      2.00000
     92      -6.7668      2.00000
     93      -6.7057      2.00000
     94      -6.6969      2.00000
     95      -6.6330      2.00000
     96      -6.6258      2.00000
     97      -6.5606      2.00000
     98      -6.5555      2.00000
     99      -6.4899      2.00000
    100      -6.4875      2.00000
    101      -6.4225      2.00000
    102      -6.4223      2.00000
    103      -6.3631      2.00000
    104      -6.3587      2.00000
    105      -6.3113      2.00000
    106      -6.3009      2.00000
    107      -6.2738      2.00000
    108      -6.2424      2.00000
    109      -6.2003      2.00000
    110      -6.1654      2.00000
    111      -6.1395      2.00000
    112      -6.1362      2.00000
    113      -6.1104      2.00000
    114      -6.1062      2.00000
    115      -6.0871      2.00000
    116      -6.0841      2.00000
    117      -6.0669      2.00000
    118      -6.0661      2.00000
    119      -6.0555      2.00000
    120      -6.0552      2.00000
    121       1.2802      0.00000
    122       1.2804      0.00000
    123       1.2957      0.00000
    124       1.2968      0.00000
    125       1.3206      0.00000
    126       1.3220      0.00000
    127       1.3549      0.00000
    128       1.3599      0.00000
    129       1.3902      0.00000
    130       1.3978      0.00000
    131       1.4240      0.00000
    132       1.4665      0.00000
    133       1.5217      0.00000
    134       1.5835      0.00000
    135       1.6503      0.00000
    136       1.6820      0.00000
    137       1.7281      0.00000
    138       1.7358      0.00000
    139       1.8091      0.00000
    140       1.8108      0.00000
    141       1.8935      0.00000
    142       1.8980      0.00000
    143       1.9822      0.00000
    144       1.9889      0.00000
    145       2.0739      0.00000
    146       2.0811      0.00000
    147       2.1662      0.00000
    148       2.1729      0.00000
    149       2.2564      0.00000
    150       2.2629      0.00000
    151       2.3434      0.00000
    152       2.3463      0.00000
    153       2.4194      0.00000
    154       2.4244      0.00000
    155       2.4714      0.00000
    156       2.4997      0.00000
    157       2.5676      0.00000
    158       2.6314      0.00000
    159       2.6866      0.00000
    160       2.7487      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.7181      2.00000
      2     -20.7167      2.00000
      3     -20.7155      2.00000
      4     -20.7102      2.00000
      5     -20.7079      2.00000
      6     -20.7038      2.00000
      7     -20.6989      2.00000
      8     -20.6941      2.00000
      9     -20.6887      2.00000
     10     -20.6833      2.00000
     11     -20.6779      2.00000
     12     -20.6724      2.00000
     13     -20.6672      2.00000
     14     -20.6622      2.00000
     15     -20.6575      2.00000
     16     -20.6533      2.00000
     17     -20.6492      2.00000
     18     -20.6460      2.00000
     19     -20.6428      2.00000
     20     -20.6418      2.00000
     21     -20.6375      2.00000
     22     -20.6367      2.00000
     23     -20.6345      2.00000
     24     -20.6345      2.00000
     25     -11.7880      2.00000
     26     -11.7871      2.00000
     27     -11.7861      2.00000
     28     -11.7830      2.00000
     29     -11.7817      2.00000
     30     -11.7766      2.00000
     31     -11.7730      2.00000
     32     -11.7692      2.00000
     33     -11.7648      2.00000
     34     -11.7648      2.00000
     35     -11.7633      2.00000
     36     -11.7626      2.00000
     37     -11.7608      2.00000
     38     -11.7583      2.00000
     39     -11.7570      2.00000
     40     -11.7567      2.00000
     41     -11.7529      2.00000
     42     -11.7525      2.00000
     43     -11.7512      2.00000
     44     -11.7509      2.00000
     45     -11.7487      2.00000
     46     -11.7484      2.00000
     47     -11.7474      2.00000
     48     -11.7472      2.00000
     49      -7.8786      2.00000
     50      -7.8726      2.00000
     51      -7.8637      2.00000
     52      -7.8482      2.00000
     53      -7.8329      2.00000
     54      -7.8134      2.00000
     55      -7.8045      2.00000
     56      -7.8034      2.00000
     57      -7.8028      2.00000
     58      -7.8014      2.00000
     59      -7.8009      2.00000
     60      -7.8001      2.00000
     61      -7.7979      2.00000
     62      -7.7969      2.00000
     63      -7.7919      2.00000
     64      -7.7918      2.00000
     65      -7.7843      2.00000
     66      -7.7753      2.00000
     67      -7.7704      2.00000
     68      -7.7632      2.00000
     69      -7.7541      2.00000
     70      -7.7523      2.00000
     71      -7.7274      2.00000
     72      -7.7273      2.00000
     73      -7.5295      2.00000
     74      -7.5283      2.00000
     75      -7.4998      2.00000
     76      -7.4966      2.00000
     77      -7.4557      2.00000
     78      -7.4513      2.00000
     79      -7.3980      2.00000
     80      -7.3939      2.00000
     81      -7.3337      2.00000
     82      -7.3309      2.00000
     83      -7.2603      2.00000
     84      -7.2598      2.00000
     85      -7.1830      2.00000
     86      -7.1807      2.00000
     87      -7.1015      2.00000
     88      -7.0963      2.00000
     89      -7.0164      2.00000
     90      -7.0079      2.00000
     91      -6.9297      2.00000
     92      -6.9157      2.00000
     93      -6.8344      2.00000
     94      -6.8331      2.00000
     95      -6.7506      2.00000
     96      -6.7379      2.00000
     97      -6.6679      2.00000
     98      -6.6499      2.00000
     99      -6.6004      2.00000
    100      -6.5493      2.00000
    101      -6.4784      2.00000
    102      -6.4505      2.00000
    103      -6.3985      2.00000
    104      -6.3897      2.00000
    105      -6.3275      2.00000
    106      -6.3238      2.00000
    107      -6.2637      2.00000
    108      -6.2615      2.00000
    109      -6.2071      2.00000
    110      -6.2063      2.00000
    111      -6.1590      2.00000
    112      -6.1585      2.00000
    113      -6.1174      2.00000
    114      -6.1172      2.00000
    115      -6.0881      2.00000
    116      -6.0879      2.00000
    117      -6.0648      2.00000
    118      -6.0647      2.00000
    119      -6.0512      2.00000
    120      -6.0512      2.00000
    121       1.0131      0.00000
    122       1.0131      0.00000
    123       1.0339      0.00000
    124       1.0341      0.00000
    125       1.0672      0.00000
    126       1.0678      0.00000
    127       1.1162      0.00000
    128       1.1172      0.00000
    129       1.1737      0.00000
    130       1.1752      0.00000
    131       1.2441      0.00000
    132       1.2460      0.00000
    133       1.3237      0.00000
    134       1.3265      0.00000
    135       1.4115      0.00000
    136       1.4142      0.00000
    137       1.5047      0.00000
    138       1.5067      0.00000
    139       1.5937      0.00000
    140       1.5996      0.00000
    141       1.6789      0.00000
    142       1.7498      0.00000
    143       1.8316      0.00000
    144       1.8541      0.00000
    145       1.9072      0.00000
    146       1.9403      0.00000
    147       2.0264      0.00000
    148       2.1168      0.00000
    149       2.2081      0.00000
    150       2.2932      0.00000
    151       2.3609      0.00000
    152       2.3681      0.00000
    153       2.4360      0.00000
    154       2.4497      0.00000
    155       2.5210      0.00000
    156       2.5322      0.00000
    157       2.6025      0.00000
    158       2.6099      0.00000
    159       2.6750      0.00000
    160       2.6799      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -20.7884      2.00000
      2     -20.7855      2.00000
      3     -20.7818      2.00000
      4     -20.7731      2.00000
      5     -20.7664      2.00000
      6     -20.7569      2.00000
      7     -20.7460      2.00000
      8     -20.7343      2.00000
      9     -20.7216      2.00000
     10     -20.7085      2.00000
     11     -20.6950      2.00000
     12     -20.6813      2.00000
     13     -20.6678      2.00000
     14     -20.6546      2.00000
     15     -20.6420      2.00000
     16     -20.6301      2.00000
     17     -20.6191      2.00000
     18     -20.6092      2.00000
     19     -20.6007      2.00000
     20     -20.5940      2.00000
     21     -20.5860      2.00000
     22     -20.5830      2.00000
     23     -20.5792      2.00000
     24     -20.5772      2.00000
     25     -12.0956      2.00000
     26     -12.0956      2.00000
     27     -12.0941      2.00000
     28     -12.0940      2.00000
     29     -12.0926      2.00000
     30     -12.0922      2.00000
     31     -12.0916      2.00000
     32     -12.0914      2.00000
     33     -12.0876      2.00000
     34     -12.0871      2.00000
     35     -12.0867      2.00000
     36     -12.0844      2.00000
     37     -12.0833      2.00000
     38     -12.0833      2.00000
     39     -12.0808      2.00000
     40     -12.0806      2.00000
     41     -12.0801      2.00000
     42     -12.0772      2.00000
     43     -12.0736      2.00000
     44     -12.0706      2.00000
     45     -12.0658      2.00000
     46     -12.0647      2.00000
     47     -12.0619      2.00000
     48     -12.0608      2.00000
     49      -7.5461      2.00000
     50      -7.5460      2.00000
     51      -7.5369      2.00000
     52      -7.5367      2.00000
     53      -7.5228      2.00000
     54      -7.5226      2.00000
     55      -7.5007      2.00000
     56      -7.5002      2.00000
     57      -7.4776      2.00000
     58      -7.4773      2.00000
     59      -7.4505      2.00000
     60      -7.4488      2.00000
     61      -7.4233      2.00000
     62      -7.4193      2.00000
     63      -7.4025      2.00000
     64      -7.3860      2.00000
     65      -7.3615      2.00000
     66      -7.3363      2.00000
     67      -7.3114      2.00000
     68      -7.2886      2.00000
     69      -7.2661      2.00000
     70      -7.2507      2.00000
     71      -7.2372      2.00000
     72      -7.2291      2.00000
     73      -7.1726      2.00000
     74      -7.1366      2.00000
     75      -7.0887      2.00000
     76      -7.0320      2.00000
     77      -6.9730      2.00000
     78      -6.9101      2.00000
     79      -6.8458      2.00000
     80      -6.7922      2.00000
     81      -6.7843      2.00000
     82      -6.7811      2.00000
     83      -6.7723      2.00000
     84      -6.7525      2.00000
     85      -6.7317      2.00000
     86      -6.7166      2.00000
     87      -6.7050      2.00000
     88      -6.6745      2.00000
     89      -6.6530      2.00000
     90      -6.6409      2.00000
     91      -6.6046      2.00000
     92      -6.5911      2.00000
     93      -6.5661      2.00000
     94      -6.5315      2.00000
     95      -6.5261      2.00000
     96      -6.4853      2.00000
     97      -6.4747      2.00000
     98      -6.4442      2.00000
     99      -6.4212      2.00000
    100      -6.4036      2.00000
    101      -6.3714      2.00000
    102      -6.3641      2.00000
    103      -6.3264      2.00000
    104      -6.3258      2.00000
    105      -6.2910      2.00000
    106      -6.2846      2.00000
    107      -6.2586      2.00000
    108      -6.2482      2.00000
    109      -6.2297      2.00000
    110      -6.2167      2.00000
    111      -6.2049      2.00000
    112      -6.1901      2.00000
    113      -6.1822      2.00000
    114      -6.1674      2.00000
    115      -6.1670      2.00000
    116      -6.1547      2.00000
    117      -6.1521      2.00000
    118      -6.1475      2.00000
    119      -6.1392      2.00000
    120      -6.1321      2.00000
    121       1.1292      0.00000
    122       1.1293      0.00000
    123       1.1455      0.00000
    124       1.1458      0.00000
    125       1.1534      0.00000
    126       1.1540      0.00000
    127       1.1588      0.00000
    128       1.1710      0.00000
    129       1.2005      0.00000
    130       1.2415      0.00000
    131       1.2945      0.00000
    132       1.3592      0.00000
    133       1.4352      0.00000
    134       1.5217      0.00000
    135       1.6175      0.00000
    136       1.6225      0.00000
    137       1.6293      0.00000
    138       1.6396      0.00000
    139       1.6575      0.00000
    140       1.6765      0.00000
    141       1.7017      0.00000
    142       1.7211      0.00000
    143       1.7317      0.00000
    144       1.7659      0.00000
    145       1.8046      0.00000
    146       1.8304      0.00000
    147       1.8474      0.00000
    148       1.8940      0.00000
    149       1.9428      0.00000
    150       1.9438      0.00000
    151       1.9961      0.00000
    152       2.0501      0.00000
    153       2.0552      0.00000
    154       2.1049      0.00000
    155       2.1596      0.00000
    156       2.1637      0.00000
    157       2.2127      0.00000
    158       2.2644      0.00000
    159       2.2657      0.00000
    160       2.3122      0.00000

 k-point     5 :       0.2000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -20.7595      2.00000
      2     -20.7571      2.00000
      3     -20.7541      2.00000
      4     -20.7464      2.00000
      5     -20.7411      2.00000
      6     -20.7333      2.00000
      7     -20.7242      2.00000
      8     -20.7145      2.00000
      9     -20.7041      2.00000
     10     -20.6933      2.00000
     11     -20.6823      2.00000
     12     -20.6711      2.00000
     13     -20.6601      2.00000
     14     -20.6494      2.00000
     15     -20.6392      2.00000
     16     -20.6297      2.00000
     17     -20.6207      2.00000
     18     -20.6129      2.00000
     19     -20.6061      2.00000
     20     -20.6011      2.00000
     21     -20.5943      2.00000
     22     -20.5923      2.00000
     23     -20.5895      2.00000
     24     -20.5880      2.00000
     25     -12.0722      2.00000
     26     -12.0722      2.00000
     27     -12.0711      2.00000
     28     -12.0696      2.00000
     29     -12.0696      2.00000
     30     -12.0676      2.00000
     31     -12.0673      2.00000
     32     -12.0673      2.00000
     33     -12.0652      2.00000
     34     -12.0651      2.00000
     35     -12.0642      2.00000
     36     -12.0626      2.00000
     37     -12.0614      2.00000
     38     -12.0598      2.00000
     39     -12.0580      2.00000
     40     -12.0564      2.00000
     41     -12.0544      2.00000
     42     -12.0536      2.00000
     43     -12.0520      2.00000
     44     -12.0514      2.00000
     45     -12.0490      2.00000
     46     -12.0490      2.00000
     47     -12.0470      2.00000
     48     -12.0468      2.00000
     49      -7.4879      2.00000
     50      -7.4878      2.00000
     51      -7.4806      2.00000
     52      -7.4804      2.00000
     53      -7.4703      2.00000
     54      -7.4698      2.00000
     55      -7.4542      2.00000
     56      -7.4534      2.00000
     57      -7.4406      2.00000
     58      -7.4400      2.00000
     59      -7.4301      2.00000
     60      -7.4264      2.00000
     61      -7.4232      2.00000
     62      -7.4215      2.00000
     63      -7.4073      2.00000
     64      -7.3906      2.00000
     65      -7.3731      2.00000
     66      -7.3554      2.00000
     67      -7.3383      2.00000
     68      -7.3229      2.00000
     69      -7.3067      2.00000
     70      -7.2962      2.00000
     71      -7.2867      2.00000
     72      -7.2811      2.00000
     73      -7.1394      2.00000
     74      -7.1388      2.00000
     75      -7.1246      2.00000
     76      -7.1205      2.00000
     77      -7.1032      2.00000
     78      -7.0953      2.00000
     79      -7.0807      2.00000
     80      -7.0586      2.00000
     81      -7.0245      2.00000
     82      -6.9872      2.00000
     83      -6.9484      2.00000
     84      -6.9091      2.00000
     85      -6.8680      2.00000
     86      -6.8266      2.00000
     87      -6.7952      2.00000
     88      -6.7832      2.00000
     89      -6.7469      2.00000
     90      -6.7315      2.00000
     91      -6.6907      2.00000
     92      -6.6752      2.00000
     93      -6.6308      2.00000
     94      -6.6180      2.00000
     95      -6.5718      2.00000
     96      -6.5606      2.00000
     97      -6.5138      2.00000
     98      -6.5049      2.00000
     99      -6.4580      2.00000
    100      -6.4518      2.00000
    101      -6.4058      2.00000
    102      -6.4015      2.00000
    103      -6.3571      2.00000
    104      -6.3564      2.00000
    105      -6.3170      2.00000
    106      -6.3132      2.00000
    107      -6.2882      2.00000
    108      -6.2726      2.00000
    109      -6.2423      2.00000
    110      -6.2191      2.00000
    111      -6.2043      2.00000
    112      -6.1991      2.00000
    113      -6.1816      2.00000
    114      -6.1777      2.00000
    115      -6.1658      2.00000
    116      -6.1631      2.00000
    117      -6.1516      2.00000
    118      -6.1509      2.00000
    119      -6.1439      2.00000
    120      -6.1437      2.00000
    121       1.1235      0.00000
    122       1.1239      0.00000
    123       1.1331      0.00000
    124       1.1346      0.00000
    125       1.1480      0.00000
    126       1.1515      0.00000
    127       1.1701      0.00000
    128       1.1774      0.00000
    129       1.1955      0.00000
    130       1.2019      0.00000
    131       1.2271      0.00000
    132       1.2287      0.00000
    133       1.2450      0.00000
    134       1.2751      0.00000
    135       1.3248      0.00000
    136       1.3712      0.00000
    137       1.3874      0.00000
    138       1.4047      0.00000
    139       1.4482      0.00000
    140       1.4493      0.00000
    141       1.5057      0.00000
    142       1.5137      0.00000
    143       1.5697      0.00000
    144       1.5825      0.00000
    145       1.6414      0.00000
    146       1.6538      0.00000
    147       1.7175      0.00000
    148       1.7275      0.00000
    149       1.7946      0.00000
    150       1.8027      0.00000
    151       1.8707      0.00000
    152       1.8758      0.00000
    153       1.9421      0.00000
    154       1.9427      0.00000
    155       1.9900      0.00000
    156       2.0083      0.00000
    157       2.0670      0.00000
    158       2.1264      0.00000
    159       2.1833      0.00000
    160       2.2346      0.00000

 k-point     6 :       0.4000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -20.6924      2.00000
      2     -20.6911      2.00000
      3     -20.6903      2.00000
      4     -20.6853      2.00000
      5     -20.6835      2.00000
      6     -20.6802      2.00000
      7     -20.6759      2.00000
      8     -20.6720      2.00000
      9     -20.6674      2.00000
     10     -20.6629      2.00000
     11     -20.6585      2.00000
     12     -20.6540      2.00000
     13     -20.6497      2.00000
     14     -20.6457      2.00000
     15     -20.6419      2.00000
     16     -20.6387      2.00000
     17     -20.6353      2.00000
     18     -20.6329      2.00000
     19     -20.6303      2.00000
     20     -20.6298      2.00000
     21     -20.6260      2.00000
     22     -20.6255      2.00000
     23     -20.6210      2.00000
     24     -20.6210      2.00000
     25     -12.0432      2.00000
     26     -12.0423      2.00000
     27     -12.0413      2.00000
     28     -12.0385      2.00000
     29     -12.0375      2.00000
     30     -12.0331      2.00000
     31     -12.0325      2.00000
     32     -12.0313      2.00000
     33     -12.0297      2.00000
     34     -12.0294      2.00000
     35     -12.0265      2.00000
     36     -12.0248      2.00000
     37     -12.0224      2.00000
     38     -12.0222      2.00000
     39     -12.0196      2.00000
     40     -12.0192      2.00000
     41     -12.0146      2.00000
     42     -12.0144      2.00000
     43     -12.0133      2.00000
     44     -12.0129      2.00000
     45     -12.0103      2.00000
     46     -12.0103      2.00000
     47     -12.0090      2.00000
     48     -12.0090      2.00000
     49      -7.4599      2.00000
     50      -7.4553      2.00000
     51      -7.4487      2.00000
     52      -7.4437      2.00000
     53      -7.4436      2.00000
     54      -7.4381      2.00000
     55      -7.4378      2.00000
     56      -7.4363      2.00000
     57      -7.4305      2.00000
     58      -7.4304      2.00000
     59      -7.4247      2.00000
     60      -7.4199      2.00000
     61      -7.4187      2.00000
     62      -7.4123      2.00000
     63      -7.4102      2.00000
     64      -7.4087      2.00000
     65      -7.4050      2.00000
     66      -7.4029      2.00000
     67      -7.4004      2.00000
     68      -7.3968      2.00000
     69      -7.3895      2.00000
     70      -7.3834      2.00000
     71      -7.3369      2.00000
     72      -7.3324      2.00000
     73      -7.3043      2.00000
     74      -7.2994      2.00000
     75      -7.2725      2.00000
     76      -7.2705      2.00000
     77      -7.2390      2.00000
     78      -7.2258      2.00000
     79      -7.1987      2.00000
     80      -7.1769      2.00000
     81      -7.1500      2.00000
     82      -7.1258      2.00000
     83      -7.0921      2.00000
     84      -7.0713      2.00000
     85      -7.0271      2.00000
     86      -7.0125      2.00000
     87      -6.9574      2.00000
     88      -6.9497      2.00000
     89      -6.8842      2.00000
     90      -6.8839      2.00000
     91      -6.8181      2.00000
     92      -6.8051      2.00000
     93      -6.7472      2.00000
     94      -6.7355      2.00000
     95      -6.6714      2.00000
     96      -6.6660      2.00000
     97      -6.6068      2.00000
     98      -6.5947      2.00000
     99      -6.5536      2.00000
    100      -6.5211      2.00000
    101      -6.4654      2.00000
    102      -6.4451      2.00000
    103      -6.4053      2.00000
    104      -6.3991      2.00000
    105      -6.3533      2.00000
    106      -6.3509      2.00000
    107      -6.3077      2.00000
    108      -6.3065      2.00000
    109      -6.2685      2.00000
    110      -6.2683      2.00000
    111      -6.2361      2.00000
    112      -6.2360      2.00000
    113      -6.2083      2.00000
    114      -6.2082      2.00000
    115      -6.1900      2.00000
    116      -6.1900      2.00000
    117      -6.1750      2.00000
    118      -6.1750      2.00000
    119      -6.1665      2.00000
    120      -6.1665      2.00000
    121       0.8773      0.00000
    122       0.8775      0.00000
    123       0.8871      0.00000
    124       0.8877      0.00000
    125       0.9026      0.00000
    126       0.9036      0.00000
    127       0.9270      0.00000
    128       0.9284      0.00000
    129       0.9541      0.00000
    130       0.9554      0.00000
    131       0.9889      0.00000
    132       0.9889      0.00000
    133       1.0264      0.00000
    134       1.0283      0.00000
    135       1.0634      0.00000
    136       1.0721      0.00000
    137       1.0988      0.00000
    138       1.1130      0.00000
    139       1.1292      0.00000
    140       1.1733      0.00000
    141       1.2237      0.00000
    142       1.2709      0.00000
    143       1.3138      0.00000
    144       1.3443      0.00000
    145       1.5191      0.00000
    146       1.5498      0.00000
    147       1.5959      0.00000
    148       1.6544      0.00000
    149       1.7188      0.00000
    150       1.7885      0.00000
    151       1.8580      0.00000
    152       1.9158      0.00000
    153       1.9386      0.00000
    154       1.9559      0.00000
    155       2.0040      0.00000
    156       2.0099      0.00000
    157       2.0709      0.00000
    158       2.0722      0.00000
    159       2.1325      0.00000
    160       2.1335      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -20.6946      2.00000
      2     -20.6931      2.00000
      3     -20.6918      2.00000
      4     -20.6863      2.00000
      5     -20.6838      2.00000
      6     -20.6794      2.00000
      7     -20.6742      2.00000
      8     -20.6692      2.00000
      9     -20.6635      2.00000
     10     -20.6579      2.00000
     11     -20.6523      2.00000
     12     -20.6468      2.00000
     13     -20.6414      2.00000
     14     -20.6364      2.00000
     15     -20.6318      2.00000
     16     -20.6277      2.00000
     17     -20.6237      2.00000
     18     -20.6206      2.00000
     19     -20.6176      2.00000
     20     -20.6168      2.00000
     21     -20.6126      2.00000
     22     -20.6120      2.00000
     23     -20.6088      2.00000
     24     -20.6088      2.00000
     25     -12.4515      2.00000
     26     -12.4514      2.00000
     27     -12.4507      2.00000
     28     -12.4502      2.00000
     29     -12.4493      2.00000
     30     -12.4486      2.00000
     31     -12.4466      2.00000
     32     -12.4458      2.00000
     33     -12.4427      2.00000
     34     -12.4415      2.00000
     35     -12.4400      2.00000
     36     -12.4383      2.00000
     37     -12.4367      2.00000
     38     -12.4349      2.00000
     39     -12.4336      2.00000
     40     -12.4316      2.00000
     41     -12.4289      2.00000
     42     -12.4279      2.00000
     43     -12.4264      2.00000
     44     -12.4253      2.00000
     45     -12.4249      2.00000
     46     -12.4237      2.00000
     47     -12.4224      2.00000
     48     -12.4212      2.00000
     49      -6.9286      2.00000
     50      -6.9285      2.00000
     51      -6.9225      2.00000
     52      -6.9221      2.00000
     53      -6.9135      2.00000
     54      -6.9127      2.00000
     55      -6.8984      2.00000
     56      -6.8963      2.00000
     57      -6.8833      2.00000
     58      -6.8806      2.00000
     59      -6.8655      2.00000
     60      -6.8603      2.00000
     61      -6.8471      2.00000
     62      -6.8413      2.00000
     63      -6.8303      2.00000
     64      -6.8089      2.00000
     65      -6.7842      2.00000
     66      -6.7582      2.00000
     67      -6.7314      2.00000
     68      -6.7046      2.00000
     69      -6.6814      2.00000
     70      -6.6695      2.00000
     71      -6.6539      2.00000
     72      -6.6527      2.00000
     73      -6.6326      2.00000
     74      -6.6299      2.00000
     75      -6.6162      2.00000
     76      -6.5943      2.00000
     77      -6.5643      2.00000
     78      -6.5471      2.00000
     79      -6.5431      2.00000
     80      -6.5374      2.00000
     81      -6.5333      2.00000
     82      -6.5263      2.00000
     83      -6.5166      2.00000
     84      -6.5035      2.00000
     85      -6.5019      2.00000
     86      -6.4888      2.00000
     87      -6.4731      2.00000
     88      -6.4715      2.00000
     89      -6.4565      2.00000
     90      -6.4433      2.00000
     91      -6.4394      2.00000
     92      -6.4223      2.00000
     93      -6.4206      2.00000
     94      -6.4146      2.00000
     95      -6.4075      2.00000
     96      -6.4054      2.00000
     97      -6.3928      2.00000
     98      -6.3916      2.00000
     99      -6.3890      2.00000
    100      -6.3735      2.00000
    101      -6.3733      2.00000
    102      -6.3732      2.00000
    103      -6.3591      2.00000
    104      -6.3559      2.00000
    105      -6.3543      2.00000
    106      -6.3459      2.00000
    107      -6.3436      2.00000
    108      -6.3423      2.00000
    109      -6.3340      2.00000
    110      -6.3323      2.00000
    111      -6.3317      2.00000
    112      -6.3258      2.00000
    113      -6.3256      2.00000
    114      -6.3238      2.00000
    115      -6.3152      2.00000
    116      -6.3089      2.00000
    117      -6.3011      2.00000
    118      -6.2985      2.00000
    119      -6.2955      2.00000
    120      -6.2940      2.00000
    121       0.7459      0.00000
    122       0.7498      0.00000
    123       0.7584      0.00000
    124       0.7698      0.00000
    125       0.7863      0.00000
    126       0.8032      0.00000
    127       0.8303      0.00000
    128       0.8490      0.00000
    129       0.8888      0.00000
    130       0.9035      0.00000
    131       0.9615      0.00000
    132       0.9639      0.00000
    133       1.0269      0.00000
    134       1.0459      0.00000
    135       1.0827      0.00000
    136       1.1307      0.00000
    137       1.1397      0.00000
    138       1.1622      0.00000
    139       1.2392      0.00000
    140       1.3406      0.00000
    141       1.4401      0.00000
    142       1.4872      0.00000
    143       1.4875      0.00000
    144       1.4905      0.00000
    145       1.4908      0.00000
    146       1.4947      0.00000
    147       1.4957      0.00000
    148       1.5009      0.00000
    149       1.5024      0.00000
    150       1.5043      0.00000
    151       1.5069      0.00000
    152       1.5185      0.00000
    153       1.5268      0.00000
    154       1.5343      0.00000
    155       1.5546      0.00000
    156       1.5775      0.00000
    157       1.5987      0.00000
    158       1.6056      0.00000
    159       1.6342      0.00000
    160       1.6459      0.00000

 k-point     8 :       0.2000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -20.6776      2.00000
      2     -20.6763      2.00000
      3     -20.6754      2.00000
      4     -20.6703      2.00000
      5     -20.6684      2.00000
      6     -20.6649      2.00000
      7     -20.6605      2.00000
      8     -20.6564      2.00000
      9     -20.6517      2.00000
     10     -20.6471      2.00000
     11     -20.6425      2.00000
     12     -20.6380      2.00000
     13     -20.6336      2.00000
     14     -20.6296      2.00000
     15     -20.6259      2.00000
     16     -20.6228      2.00000
     17     -20.6194      2.00000
     18     -20.6172      2.00000
     19     -20.6146      2.00000
     20     -20.6142      2.00000
     21     -20.6105      2.00000
     22     -20.6101      2.00000
     23     -20.6049      2.00000
     24     -20.6049      2.00000
     25     -12.4215      2.00000
     26     -12.4215      2.00000
     27     -12.4195      2.00000
     28     -12.4194      2.00000
     29     -12.4182      2.00000
     30     -12.4182      2.00000
     31     -12.4178      2.00000
     32     -12.4178      2.00000
     33     -12.4153      2.00000
     34     -12.4152      2.00000
     35     -12.4146      2.00000
     36     -12.4146      2.00000
     37     -12.4143      2.00000
     38     -12.4143      2.00000
     39     -12.4129      2.00000
     40     -12.4128      2.00000
     41     -12.4121      2.00000
     42     -12.4121      2.00000
     43     -12.4104      2.00000
     44     -12.4104      2.00000
     45     -12.4097      2.00000
     46     -12.4096      2.00000
     47     -12.4090      2.00000
     48     -12.4088      2.00000
     49      -6.9172      2.00000
     50      -6.9172      2.00000
     51      -6.9101      2.00000
     52      -6.9099      2.00000
     53      -6.8994      2.00000
     54      -6.8990      2.00000
     55      -6.8820      2.00000
     56      -6.8811      2.00000
     57      -6.8649      2.00000
     58      -6.8632      2.00000
     59      -6.8439      2.00000
     60      -6.8408      2.00000
     61      -6.8213      2.00000
     62      -6.8179      2.00000
     63      -6.7996      2.00000
     64      -6.7950      2.00000
     65      -6.7794      2.00000
     66      -6.7769      2.00000
     67      -6.7699      2.00000
     68      -6.7638      2.00000
     69      -6.7601      2.00000
     70      -6.7567      2.00000
     71      -6.7445      2.00000
     72      -6.7411      2.00000
     73      -6.7328      2.00000
     74      -6.7259      2.00000
     75      -6.7173      2.00000
     76      -6.7116      2.00000
     77      -6.7029      2.00000
     78      -6.6995      2.00000
     79      -6.6798      2.00000
     80      -6.6584      2.00000
     81      -6.6363      2.00000
     82      -6.6159      2.00000
     83      -6.6021      2.00000
     84      -6.5912      2.00000
     85      -6.5738      2.00000
     86      -6.5504      2.00000
     87      -6.5254      2.00000
     88      -6.5183      2.00000
     89      -6.5013      2.00000
     90      -6.5004      2.00000
     91      -6.4801      2.00000
     92      -6.4768      2.00000
     93      -6.4559      2.00000
     94      -6.4557      2.00000
     95      -6.4392      2.00000
     96      -6.4343      2.00000
     97      -6.4308      2.00000
     98      -6.4286      2.00000
     99      -6.4282      2.00000
    100      -6.4268      2.00000
    101      -6.4245      2.00000
    102      -6.4143      2.00000
    103      -6.3984      2.00000
    104      -6.3898      2.00000
    105      -6.3855      2.00000
    106      -6.3786      2.00000
    107      -6.3733      2.00000
    108      -6.3721      2.00000
    109      -6.3693      2.00000
    110      -6.3682      2.00000
    111      -6.3662      2.00000
    112      -6.3631      2.00000
    113      -6.3616      2.00000
    114      -6.3608      2.00000
    115      -6.3575      2.00000
    116      -6.3571      2.00000
    117      -6.3566      2.00000
    118      -6.3531      2.00000
    119      -6.3482      2.00000
    120      -6.3450      2.00000
    121       0.8984      0.00000
    122       0.8990      0.00000
    123       0.9055      0.00000
    124       0.9081      0.00000
    125       0.9170      0.00000
    126       0.9237      0.00000
    127       0.9330      0.00000
    128       0.9447      0.00000
    129       0.9550      0.00000
    130       0.9714      0.00000
    131       0.9802      0.00000
    132       0.9947      0.00000
    133       1.0135      0.00000
    134       1.0159      0.00000
    135       1.0342      0.00000
    136       1.0434      0.00000
    137       1.0505      0.00000
    138       1.0511      0.00000
    139       1.0687      0.00000
    140       1.0828      0.00000
    141       1.1118      0.00000
    142       1.1382      0.00000
    143       1.1384      0.00000
    144       1.1399      0.00000
    145       1.1466      0.00000
    146       1.1476      0.00000
    147       1.1656      0.00000
    148       1.1736      0.00000
    149       1.1999      0.00000
    150       1.2018      0.00000
    151       1.2353      0.00000
    152       1.2362      0.00000
    153       1.2675      0.00000
    154       1.2718      0.00000
    155       1.2910      0.00000
    156       1.3186      0.00000
    157       1.3543      0.00000
    158       1.3915      0.00000
    159       1.4307      0.00000
    160       1.4655      0.00000

 k-point     9 :       0.4000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -20.6426      2.00000
      2     -20.6416      2.00000
      3     -20.6414      2.00000
      4     -20.6377      2.00000
      5     -20.6371      2.00000
      6     -20.6357      2.00000
      7     -20.6332      2.00000
      8     -20.6317      2.00000
      9     -20.6296      2.00000
     10     -20.6276      2.00000
     11     -20.6259      2.00000
     12     -20.6242      2.00000
     13     -20.6225      2.00000
     14     -20.6214      2.00000
     15     -20.6201      2.00000
     16     -20.6198      2.00000
     17     -20.6179      2.00000
     18     -20.6178      2.00000
     19     -20.6169      2.00000
     20     -20.6169      2.00000
     21     -20.6140      2.00000
     22     -20.6140      2.00000
     23     -20.5993      2.00000
     24     -20.5993      2.00000
     25     -12.3921      2.00000
     26     -12.3917      2.00000
     27     -12.3910      2.00000
     28     -12.3908      2.00000
     29     -12.3894      2.00000
     30     -12.3891      2.00000
     31     -12.3865      2.00000
     32     -12.3865      2.00000
     33     -12.3825      2.00000
     34     -12.3823      2.00000
     35     -12.3793      2.00000
     36     -12.3793      2.00000
     37     -12.3758      2.00000
     38     -12.3757      2.00000
     39     -12.3726      2.00000
     40     -12.3725      2.00000
     41     -12.3676      2.00000
     42     -12.3675      2.00000
     43     -12.3662      2.00000
     44     -12.3661      2.00000
     45     -12.3633      2.00000
     46     -12.3633      2.00000
     47     -12.3620      2.00000
     48     -12.3620      2.00000
     49      -7.0049      2.00000
     50      -7.0049      2.00000
     51      -6.9975      2.00000
     52      -6.9974      2.00000
     53      -6.9866      2.00000
     54      -6.9865      2.00000
     55      -6.9699      2.00000
     56      -6.9696      2.00000
     57      -6.9544      2.00000
     58      -6.9543      2.00000
     59      -6.9379      2.00000
     60      -6.9373      2.00000
     61      -6.9232      2.00000
     62      -6.9220      2.00000
     63      -6.9139      2.00000
     64      -6.9099      2.00000
     65      -6.9060      2.00000
     66      -6.9039      2.00000
     67      -6.8909      2.00000
     68      -6.8818      2.00000
     69      -6.8723      2.00000
     70      -6.8673      2.00000
     71      -6.8426      2.00000
     72      -6.8426      2.00000
     73      -6.7002      2.00000
     74      -6.6997      2.00000
     75      -6.6925      2.00000
     76      -6.6906      2.00000
     77      -6.6802      2.00000
     78      -6.6778      2.00000
     79      -6.6625      2.00000
     80      -6.6597      2.00000
     81      -6.6438      2.00000
     82      -6.6418      2.00000
     83      -6.6266      2.00000
     84      -6.6217      2.00000
     85      -6.6012      2.00000
     86      -6.5814      2.00000
     87      -6.5732      2.00000
     88      -6.5712      2.00000
     89      -6.5587      2.00000
     90      -6.5429      2.00000
     91      -6.5313      2.00000
     92      -6.5223      2.00000
     93      -6.5133      2.00000
     94      -6.5063      2.00000
     95      -6.5017      2.00000
     96      -6.4993      2.00000
     97      -6.4953      2.00000
     98      -6.4950      2.00000
     99      -6.4915      2.00000
    100      -6.4890      2.00000
    101      -6.4847      2.00000
    102      -6.4834      2.00000
    103      -6.4738      2.00000
    104      -6.4708      2.00000
    105      -6.4677      2.00000
    106      -6.4627      2.00000
    107      -6.4590      2.00000
    108      -6.4547      2.00000
    109      -6.4512      2.00000
    110      -6.4476      2.00000
    111      -6.4439      2.00000
    112      -6.4381      2.00000
    113      -6.4378      2.00000
    114      -6.4353      2.00000
    115      -6.4313      2.00000
    116      -6.4301      2.00000
    117      -6.4299      2.00000
    118      -6.4262      2.00000
    119      -6.4181      2.00000
    120      -6.4130      2.00000
    121       0.5488      0.00000
    122       0.5573      0.00000
    123       0.5736      0.00000
    124       0.5986      0.00000
    125       0.6261      0.00000
    126       0.6324      0.00000
    127       0.6403      0.00000
    128       0.6466      0.00000
    129       0.6640      0.00000
    130       0.6647      0.00000
    131       0.6865      0.00000
    132       0.6936      0.00000
    133       0.7162      0.00000
    134       0.7215      0.00000
    135       0.7488      0.00000
    136       0.7492      0.00000
    137       0.7780      0.00000
    138       0.7806      0.00000
    139       0.8016      0.00000
    140       0.8042      0.00000
    141       0.8228      0.00000
    142       0.8241      0.00000
    143       0.8359      0.00000
    144       0.8362      0.00000
    145       1.1325      0.00000
    146       1.1338      0.00000
    147       1.1388      0.00000
    148       1.1481      0.00000
    149       1.1583      0.00000
    150       1.1757      0.00000
    151       1.1958      0.00000
    152       1.2205      0.00000
    153       1.2494      0.00000
    154       1.2797      0.00000
    155       1.2909      0.00000
    156       1.2992      0.00000
    157       1.3169      0.00000
    158       1.3189      0.00000
    159       1.3462      0.00000
    160       1.3496      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
 10.207  13.573  -0.000  -0.005   0.000   0.000   0.019   0.000
 13.573  18.049  -0.000  -0.006   0.000   0.000   0.025   0.000
 -0.000  -0.000  -4.320   0.000   0.000   8.451  -0.000  -0.000
 -0.005  -0.006   0.000  -4.351   0.000  -0.000   8.497  -0.000
  0.000   0.000   0.000   0.000  -4.320  -0.000  -0.000   8.451
  0.000   0.000   8.451  -0.000  -0.000 -18.665   0.000   0.000
  0.019   0.025  -0.000   8.497  -0.000   0.000 -18.731   0.000
  0.000   0.000  -0.000  -0.000   8.451   0.000   0.000 -18.665
 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      2.0759: real time      2.0913
    FORLOC:  cpu time      0.2367: real time      0.2380
    FORNL :  cpu time     12.6176: real time     12.7082
    STRESS:  cpu time     52.3066: real time     52.7109
    FORCOR:  cpu time      0.7273: real time      0.7317
    FORHAR:  cpu time      0.3775: real time      0.3795
    MIXING:  cpu time      0.0239: real time      0.0241
    OFIELD:  cpu time      0.0002: real time      0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -4.82021

 E6    (eV) :    -3.6074
 E8    (eV) :    -1.2128
 % E8        : 25.16
    FORVDW:  cpu time      0.5382: real time      0.5411

  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
  Hartree381422.24967************383582.31077     0.00000    -0.00000    -0.00000
  E(xc)    -940.44502  -939.91634  -904.67165     0.00000    -0.00000     0.00000
  Local  ************762458.71903************    -0.00000     0.00000     0.00000
  n-local  -334.52403  -334.59827  -463.06849     0.00000    -0.00000    -0.22825
  augment    14.33294    14.38302    12.80899     0.00000    -0.00000    -0.00000
  Kinetic  4201.85312  4200.95199  3467.97962    -0.00000     0.00000    -0.20932
  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      -0.04408     0.18295    -0.07414     0.00000     0.00000     0.00000
  in kB      -0.04370     0.18139    -0.07351     0.00000     0.00000     0.00000
  external pressure =        0.02 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
 -----------------------------------------------------------------------------------------------
   0.199E-14 0.193E+04 -.137E+03   0.570E-14 -.193E+04 0.144E+03   -.237E-18 -.485E-01 -.671E+01   -.527E-14 -.168E-01 0.919E-03
   -.206E-14 -.143E+04 -.133E+03   0.586E-14 0.143E+04 0.140E+03   -.131E-17 -.143E-03 -.686E+01   -.113E-13 0.112E-02 0.307E-03
   0.365E-13 -.160E+04 -.133E+03   -.146E-14 0.160E+04 0.140E+03   0.925E-18 -.171E-03 -.686E+01   -.172E-13 0.128E-03 0.506E-03
   0.236E-14 -.843E+02 -.133E+03   0.734E-14 0.843E+02 0.140E+03   -.352E-18 -.139E-03 -.686E+01   -.105E-13 0.532E-02 0.148E-03
   0.424E-13 0.421E+03 -.133E+03   0.115E-14 -.421E+03 0.140E+03   0.128E-17 0.192E-03 -.686E+01   -.837E-14 -.968E-02 -.128E-02
   0.405E-14 0.590E+03 -.133E+03   0.470E-14 -.590E+03 0.140E+03   -.239E-18 -.503E-05 -.686E+01   -.849E-14 0.322E-02 -.122E-02
   0.466E-13 -.253E+03 -.133E+03   -.135E-14 0.253E+03 0.140E+03   -.110E-17 -.318E-03 -.686E+01   -.126E-13 0.122E-01 -.658E-03
   0.497E-13 0.758E+03 -.133E+03   0.367E-15 -.758E+03 0.140E+03   0.879E-18 -.227E-03 -.686E+01   0.135E-14 0.104E-01 -.704E-03
   -.263E-14 0.927E+03 -.133E+03   0.607E-14 -.927E+03 0.140E+03   -.124E-18 -.147E-03 -.686E+01   0.582E-14 0.744E-02 0.257E-03
   0.199E-14 -.421E+03 -.133E+03   0.368E-14 0.421E+03 0.140E+03   -.129E-17 -.192E-03 -.686E+01   -.692E-14 0.968E-02 -.128E-02
   0.135E-14 0.253E+03 -.133E+03   0.503E-14 -.253E+03 0.140E+03   0.962E-18 0.318E-03 -.686E+01   -.306E-14 -.122E-01 -.658E-03
   0.478E-13 0.110E+04 -.133E+03   -.217E-14 -.110E+04 0.140E+03   -.185E-18 0.776E-04 -.686E+01   -.257E-14 -.108E-02 0.975E-03
   0.419E-13 -.590E+03 -.133E+03   0.123E-14 0.590E+03 0.140E+03   -.562E-18 0.503E-05 -.686E+01   -.381E-14 -.322E-02 -.122E-02
   0.309E-14 -.177E+04 -.133E+03   0.428E-14 0.177E+04 0.140E+03   0.663E-18 0.352E-03 -.686E+01   -.178E-13 0.754E-02 0.422E-03
   0.417E-13 0.177E+04 -.133E+03   -.456E-15 -.177E+04 0.140E+03   -.165E-18 -.352E-03 -.686E+01   -.950E-15 -.754E-02 0.422E-03
   0.479E-13 -.927E+03 -.133E+03   0.590E-15 0.927E+03 0.140E+03   -.392E-18 0.147E-03 -.686E+01   -.189E-13 -.744E-02 0.257E-03
   -.276E-15 -.758E+03 -.133E+03   0.568E-14 0.758E+03 0.140E+03   -.149E-17 0.227E-03 -.686E+01   -.166E-13 -.104E-01 -.704E-03
   0.623E-15 -.110E+04 -.133E+03   0.513E-14 0.110E+04 0.140E+03   0.607E-18 -.776E-04 -.686E+01   -.133E-13 0.108E-02 0.975E-03
   -.185E-14 0.160E+04 -.133E+03   0.553E-14 -.160E+04 0.140E+03   -.127E-17 0.171E-03 -.686E+01   -.544E-14 -.128E-03 0.506E-03
   0.151E-14 0.126E+04 -.133E+03   0.585E-14 -.126E+04 0.140E+03   0.530E-18 0.157E-03 -.686E+01   -.159E-14 -.573E-02 0.706E-03
   0.433E-13 0.843E+02 -.133E+03   -.437E-14 -.843E+02 0.140E+03   -.273E-18 0.139E-03 -.686E+01   -.328E-14 -.532E-02 0.148E-03
   0.390E-13 0.143E+04 -.133E+03   -.278E-14 -.143E+04 0.140E+03   0.115E-17 0.143E-03 -.686E+01   -.270E-14 -.112E-02 0.307E-03
   0.397E-13 -.126E+04 -.133E+03   0.139E-14 0.126E+04 0.140E+03   -.203E-18 -.157E-03 -.686E+01   -.145E-13 0.573E-02 0.706E-03
   0.406E-13 -.193E+04 -.137E+03   -.273E-14 0.193E+04 0.144E+03   0.191E-18 0.485E-01 -.671E+01   -.135E-13 0.168E-01 0.919E-03
   0.768E-14 -.632E+02 -.325E+02   -.386E-14 0.632E+02 0.385E+02   0.165E-19 -.220E-03 -.603E+01   -.266E-15 0.297E-02 -.126E-03
   -.971E-16 -.274E+03 -.325E+02   -.104E-13 0.274E+03 0.385E+02   0.136E-20 -.184E-05 -.603E+01   0.175E-15 0.302E-03 0.330E-03
   0.710E-14 -.147E+03 -.325E+02   -.525E-14 0.147E+03 0.385E+02   -.697E-20 0.409E-04 -.603E+01   0.167E-14 -.736E-03 -.414E-03
   0.670E-14 0.211E+02 -.325E+02   -.425E-14 -.211E+02 0.385E+02   0.583E-20 0.903E-04 -.603E+01   0.605E-15 -.130E-02 0.166E-03
   -.433E-15 -.190E+03 -.325E+02   -.107E-13 0.190E+03 0.385E+02   0.335E-20 0.198E-03 -.603E+01   -.113E-14 -.250E-02 -.242E-03
   0.937E-16 -.105E+03 -.325E+02   -.111E-13 0.105E+03 0.385E+02   -.555E-20 -.206E-03 -.603E+01   0.288E-15 0.232E-02 -.405E-03
   0.752E-14 -.316E+03 -.325E+02   -.545E-14 0.316E+03 0.385E+02   0.102E-19 -.119E-03 -.603E+01   0.390E-15 0.142E-02 0.127E-03
   -.130E-16 -.211E+02 -.325E+02   -.113E-13 0.211E+02 0.385E+02   -.279E-20 -.903E-04 -.603E+01   -.791E-15 0.130E-02 0.166E-03
   0.261E-16 0.147E+03 -.325E+02   -.103E-13 -.147E+03 0.385E+02   -.569E-20 -.409E-04 -.603E+01   -.208E-14 0.736E-03 -.414E-03
   0.689E-14 0.105E+03 -.325E+02   -.397E-14 -.105E+03 0.385E+02   -.579E-20 0.206E-03 -.603E+01   -.116E-14 -.232E-02 -.405E-03
   0.447E-15 0.483E+03 -.331E+02   -.656E-14 -.483E+03 0.392E+02   -.434E-20 -.201E-01 -.602E+01   -.665E-17 -.419E-02 0.183E-03
   0.600E-14 0.442E+03 -.325E+02   -.398E-14 -.442E+03 0.385E+02   -.167E-20 0.662E-03 -.603E+01   0.566E-15 -.192E-02 0.165E-03
   0.801E-14 -.232E+03 -.325E+02   -.429E-14 0.232E+03 0.385E+02   0.419E-20 0.167E-03 -.603E+01   -.404E-15 -.179E-02 0.123E-03
   0.603E-15 -.358E+03 -.325E+02   -.112E-13 0.358E+03 0.385E+02   0.183E-19 -.234E-04 -.603E+01   0.826E-15 0.376E-03 0.578E-05
   0.612E-14 -.400E+03 -.325E+02   -.341E-14 0.400E+03 0.385E+02   0.170E-20 0.257E-04 -.603E+01   -.517E-17 0.131E-03 0.126E-03
   0.776E-14 0.190E+03 -.325E+02   -.538E-14 -.190E+03 0.385E+02   0.449E-20 -.198E-03 -.603E+01   0.497E-15 0.250E-02 -.242E-03
   -.619E-15 0.232E+03 -.325E+02   -.102E-13 -.232E+03 0.385E+02   -.415E-20 -.167E-03 -.603E+01   -.148E-15 0.179E-02 0.123E-03
   0.720E-14 -.483E+03 -.331E+02   -.257E-14 0.483E+03 0.392E+02   0.792E-20 0.201E-01 -.602E+01   -.166E-15 0.419E-02 0.183E-03
   0.552E-17 0.632E+02 -.325E+02   -.112E-13 -.632E+02 0.385E+02   -.188E-19 0.220E-03 -.603E+01   -.224E-15 -.297E-02 -.126E-03
   0.712E-14 0.274E+03 -.325E+02   -.591E-14 -.274E+03 0.385E+02   0.543E-20 0.184E-05 -.603E+01   -.756E-15 -.302E-03 0.330E-03
   0.309E-16 0.316E+03 -.325E+02   -.985E-14 -.316E+03 0.385E+02   0.328E-20 0.119E-03 -.603E+01   -.143E-14 -.142E-02 0.127E-03
   0.467E-14 0.358E+03 -.325E+02   -.390E-14 -.358E+03 0.385E+02   -.221E-19 0.234E-04 -.603E+01   -.636E-15 -.376E-03 0.578E-05
   0.130E-15 0.400E+03 -.325E+02   -.112E-13 -.400E+03 0.385E+02   0.913E-20 -.257E-04 -.603E+01   -.134E-14 -.131E-03 0.126E-03
   -.623E-15 -.442E+03 -.325E+02   -.109E-13 0.442E+03 0.385E+02   0.116E-19 -.662E-03 -.603E+01   0.124E-16 0.192E-02 0.165E-03
   0.588E-13 -.200E+04 0.141E+03   0.120E-13 0.200E+04 -.179E+03   0.105E-17 -.194E-03 0.372E+02   -.437E-13 -.476E-03 -.538E-03
   -.114E-15 -.137E+04 0.141E+03   -.632E-14 0.137E+04 -.179E+03   0.513E-19 -.323E-03 0.372E+02   -.342E-13 0.149E-02 -.156E-02
   0.583E-13 -.158E+04 0.141E+03   0.149E-13 0.158E+04 -.179E+03   -.179E-17 -.139E-02 0.372E+02   -.407E-13 0.762E-02 -.929E-03
   0.886E-15 -.179E+04 0.141E+03   -.119E-14 0.179E+04 -.179E+03   0.414E-18 -.327E-03 0.372E+02   -.295E-13 0.737E-03 -.348E-03
   0.765E-13 -.116E+04 0.141E+03   0.677E-14 0.116E+04 -.179E+03   -.239E-17 0.176E-02 0.372E+02   -.480E-13 -.961E-02 -.447E-03
   0.661E-13 0.105E+03 0.141E+03   0.117E-13 -.105E+03 -.179E+03   -.865E-18 0.134E-02 0.372E+02   -.142E-13 -.691E-02 -.365E-03
   0.655E-13 -.737E+03 0.141E+03   0.153E-13 0.737E+03 -.179E+03   -.448E-18 0.761E-03 0.372E+02   -.218E-13 -.460E-02 0.165E-02
   -.133E-14 0.241E+04 0.145E+03   -.271E-14 -.241E+04 -.183E+03   0.228E-19 0.117E+00 0.373E+02   -.194E-13 -.211E-01 -.906E-03
   0.690E-13 0.221E+04 0.141E+03   0.110E-13 -.221E+04 -.178E+03   -.114E-17 -.264E-02 0.372E+02   -.720E-14 -.922E-02 -.431E-03
   -.346E-14 0.200E+04 0.141E+03   -.100E-14 -.200E+04 -.179E+03   0.205E-18 0.194E-03 0.372E+02   -.180E-13 0.476E-03 -.538E-03
   0.609E-13 0.179E+04 0.141E+03   0.146E-13 -.179E+04 -.179E+03   0.305E-18 0.327E-03 0.372E+02   -.166E-13 -.737E-03 -.348E-03
   -.223E-14 0.158E+04 0.141E+03   -.102E-15 -.158E+04 -.179E+03   0.273E-17 0.139E-02 0.372E+02   -.128E-13 -.762E-02 -.929E-03
   0.721E-13 0.137E+04 0.141E+03   0.717E-14 -.137E+04 -.179E+03   -.881E-18 0.323E-03 0.372E+02   -.134E-13 -.149E-02 -.156E-02
   -.149E-14 0.116E+04 0.141E+03   -.176E-14 -.116E+04 -.179E+03   0.183E-17 -.176E-02 0.372E+02   0.219E-14 0.961E-02 -.447E-03
   0.768E-13 0.948E+03 0.141E+03   0.821E-14 -.948E+03 -.179E+03   0.728E-18 -.252E-02 0.372E+02   -.845E-14 0.136E-01 0.107E-02
   0.106E-14 0.737E+03 0.141E+03   -.167E-14 -.737E+03 -.179E+03   0.977E-18 -.761E-03 0.372E+02   -.249E-13 0.460E-02 0.165E-02
   0.701E-13 0.527E+03 0.141E+03   0.156E-13 -.527E+03 -.179E+03   -.144E-18 0.233E-02 0.372E+02   -.287E-13 -.129E-01 0.176E-02
   -.209E-14 0.316E+03 0.141E+03   -.202E-14 -.316E+03 -.179E+03   0.148E-17 0.307E-02 0.372E+02   -.145E-13 -.160E-01 0.887E-03
   -.296E-15 -.221E+04 0.141E+03   -.557E-15 0.221E+04 -.178E+03   -.641E-18 0.264E-02 0.372E+02   -.464E-13 0.922E-02 -.431E-03
   -.204E-15 -.105E+03 0.141E+03   -.172E-14 0.105E+03 -.179E+03   0.270E-18 -.134E-02 0.372E+02   -.233E-13 0.691E-02 -.365E-03
   0.675E-13 -.316E+03 0.141E+03   0.160E-13 0.316E+03 -.179E+03   -.164E-18 -.307E-02 0.372E+02   -.306E-13 0.160E-01 0.887E-03
   0.754E-15 -.527E+03 0.141E+03   -.156E-14 0.527E+03 -.179E+03   0.312E-18 -.233E-02 0.372E+02   -.229E-13 0.129E-01 0.176E-02
   -.971E-15 -.948E+03 0.141E+03   -.543E-14 0.948E+03 -.179E+03   -.214E-18 0.252E-02 0.372E+02   -.379E-13 -.136E-01 0.107E-02
   0.770E-13 -.241E+04 0.145E+03   0.824E-14 0.241E+04 -.183E+03   0.557E-18 -.117E+00 0.373E+02   -.339E-13 0.211E-01 -.906E-03
 -----------------------------------------------------------------------------------------------
   0.142E-11 0.533E-10 -.585E+03   -.751E-14 0.364E-11 -.256E-12   0.274E-18 0.139E-16 0.585E+03   -.786E-12 0.200E-09 0.524E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     20.00000      0.06171        -0.000000     -0.005628     -0.061631
      0.00000     67.56605      0.06171         0.000000     -0.000203     -0.000289
      2.00932     69.94435      2.18482         0.000000     -0.001053     -0.000749
      0.00000     48.53963      0.06171        -0.000000      0.000098     -0.000858
      2.00932     41.40472      2.18482         0.000000     -0.000115      0.000871
      0.00000     39.02642      0.06171         0.000000      0.000020      0.000911
      2.00932     50.91793      2.18482         0.000000      0.000207     -0.000037
      2.00932     36.64812      2.18482         0.000000      0.000175      0.000242
      0.00000     34.26981      0.06171         0.000000      0.000166     -0.000798
      0.00000     53.29623      0.06171         0.000000      0.000115      0.000871
      0.00000     43.78302      0.06171         0.000000     -0.000207     -0.000037
      2.00932     31.89151      2.18482         0.000000      0.000043     -0.001348
      2.00932     55.67453      2.18482         0.000000     -0.000020      0.000911
      0.00000     72.32265      0.06171         0.000000     -0.006192      0.001185
      2.00932     22.37830      2.18482         0.000000      0.006192      0.001185
      2.00932     60.43114      2.18482         0.000000     -0.000166     -0.000798
      0.00000     58.05284      0.06171         0.000000     -0.000175      0.000242
      0.00000     62.80944      0.06171         0.000000     -0.000043     -0.001348
      0.00000     24.75660      0.06171         0.000000      0.001053     -0.000749
      0.00000     29.51321      0.06171         0.000000      0.000032     -0.000738
      2.00932     46.16132      2.18482        -0.000000     -0.000098     -0.000858
      2.00932     27.13491      2.18482         0.000000      0.000203     -0.000289
      2.00932     65.18774      2.18482         0.000000     -0.000032     -0.000738
      2.00932     74.70095      2.18482        -0.000000      0.005628     -0.061631
      2.00932     50.91793      3.27724        -0.000000      0.000390      0.000445
      0.00000     62.80944      1.15413        -0.000000      0.000045      0.000210
      2.00932     55.67453      3.27724         0.000000     -0.000091      0.000790
      2.00932     46.16132      3.27724         0.000000     -0.000178      0.000223
      0.00000     58.05284      1.15413        -0.000000     -0.000315      0.000569
      0.00000     53.29623      1.15413         0.000000      0.000251      0.000745
      2.00932     65.18774      3.27724        -0.000000      0.000132      0.000433
      0.00000     48.53963      1.15413         0.000000      0.000178      0.000223
      0.00000     39.02642      1.15413         0.000000      0.000091      0.000790
      2.00932     41.40472      3.27724         0.000000     -0.000251      0.000745
      0.00000     20.00000      1.15413        -0.000000     -0.000125      0.040600
      2.00932     22.37830      3.27724        -0.000000      0.001187      0.000288
      2.00932     60.43114      3.27724        -0.000000     -0.000214      0.000293
      0.00000     67.56605      1.15413        -0.000000     -0.000003      0.000533
      2.00932     69.94435      3.27724        -0.000000     -0.000288      0.000332
      2.00932     36.64812      3.27724        -0.000000      0.000315      0.000569
      0.00000     34.26981      1.15413        -0.000000      0.000214      0.000293
      2.00932     74.70095      3.27724        -0.000000      0.000125      0.040600
      0.00000     43.78302      1.15413        -0.000000     -0.000390      0.000445
      2.00932     31.89151      3.27724        -0.000000     -0.000045      0.000210
      0.00000     29.51321      1.15413        -0.000000     -0.000132      0.000433
      2.00932     27.13491      3.27724        -0.000000      0.000003      0.000533
      0.00000     24.75660      1.15413        -0.000000      0.000288      0.000332
      0.00000     72.32265      1.15413        -0.000000     -0.001187      0.000288
      2.00932     69.94435      1.02490        -0.000000     -0.000946      0.000440
      0.00000     62.80944      3.14801        -0.000000     -0.000169      0.001208
      2.00932     65.18774      1.02490        -0.000000     -0.000491      0.000360
      0.00000     67.56605      3.14801        -0.000000     -0.000214     -0.000202
      2.00932     60.43114      1.02490        -0.000000      0.000408      0.000491
      2.00932     46.16132      1.02490         0.000000      0.000393      0.000653
      2.00932     55.67453      1.02490        -0.000000      0.000288     -0.001814
      0.00000     20.00000      3.14801        -0.000000     -0.016100      0.019856
      2.00932     22.37830      1.02490         0.000000      0.006627     -0.000169
      0.00000     24.75660      3.14801         0.000000      0.000946      0.000440
      2.00932     27.13491      1.02490        -0.000000      0.000214     -0.000202
      0.00000     29.51321      3.14801         0.000000      0.000491      0.000360
      2.00932     31.89151      1.02490        -0.000000      0.000169      0.001208
      0.00000     34.26981      3.14801        -0.000000     -0.000408      0.000491
      2.00932     36.64812      1.02490         0.000000     -0.000691     -0.000899
      0.00000     39.02642      3.14801        -0.000000     -0.000288     -0.001814
      2.00932     41.40472      1.02490        -0.000000      0.000725     -0.001689
      0.00000     43.78302      3.14801         0.000000      0.000906     -0.000460
      0.00000     72.32265      3.14801        -0.000000     -0.006627     -0.000169
      0.00000     48.53963      3.14801         0.000000     -0.000393      0.000653
      2.00932     50.91793      1.02490         0.000000     -0.000906     -0.000460
      0.00000     53.29623      3.14801        -0.000000     -0.000725     -0.001689
      0.00000     58.05284      3.14801         0.000000      0.000691     -0.000899
      2.00932     74.70095      1.02490         0.000000      0.016100      0.019856
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.004882


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -484.66154372 eV

  energy  without entropy=     -484.66154372  energy(sigma->0) =     -484.66154372
 


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


    POTLOK:  cpu time      0.6016: real time      0.6055


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


 writing wavefunctions
     LOOP+:  cpu time    695.4027: real time    700.8983
    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -5.993135;  240.000000 electrons
         Band energy:-0.255415E+04;  BLOECHL correction:    0.000000

 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):      742.045
                            User time (sec):      707.537
                          System time (sec):       34.508
                         Elapsed time (sec):      749.834
  
                   Maximum memory used (kb):      882632.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       264169
                          Major page faults:           87
                 Voluntary context switches:         2250
