 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.21  21:04:57
 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
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.03
   PREC = Accurate
   ISMEAR = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.675-  35 1.09  67 1.16
   2  0.000  0.000  0.613-  38 1.09  50 1.16
   3  0.500  0.500  0.660-  39 1.09  49 1.16
   4  0.000  0.000  0.488-  32 1.09  66 1.16
   5  0.500  0.500  0.473-  34 1.09  65 1.16
   6  0.000  0.000  0.426-  33 1.09  62 1.16
   7  0.500  0.500  0.535-  25 1.09  69 1.16
   8  0.500  0.500  0.441-  40 1.09  63 1.16
   9  0.000  0.000  0.395-  41 1.09  60 1.16
  10  0.000  0.000  0.519-  30 1.09  68 1.16
  11  0.000  0.000  0.457-  43 1.09  64 1.16
  12  0.500  0.500  0.410-  44 1.09  61 1.16
  13  0.500  0.500  0.566-  27 1.09  55 1.16
  14  0.000  0.000  0.644-  48 1.09  52 1.16
  15  0.500  0.500  0.348-  36 1.09  57 1.16
  16  0.500  0.500  0.597-  37 1.09  53 1.16
  17  0.000  0.000  0.551-  29 1.09  70 1.16
  18  0.000  0.000  0.582-  26 1.09  71 1.16
  19  0.000  0.000  0.332-  47 1.09  56 1.16
  20  0.000  0.000  0.363-  45 1.09  58 1.16
  21  0.500  0.500  0.504-  28 1.09  54 1.16
  22  0.500  0.500  0.379-  46 1.09  59 1.16
  23  0.500  0.500  0.629-  31 1.09  51 1.16
  24  0.500  0.500  0.691-  42 1.09  72 1.16
  25  0.500  0.500  0.543-   7 1.09
  26  0.000  0.000  0.590-  18 1.09
  27  0.500  0.500  0.574-  13 1.09
  28  0.500  0.500  0.512-  21 1.09
  29  0.000  0.000  0.559-  17 1.09
  30  0.000  0.000  0.527-  10 1.09
  31  0.500  0.500  0.637-  23 1.09
  32  0.000  0.000  0.496-   4 1.09
  33  0.000  0.000  0.434-   6 1.09
  34  0.500  0.500  0.481-   5 1.09
  35  0.000  0.000  0.684-   1 1.09
  36  0.500  0.500  0.356-  15 1.09
  37  0.500  0.500  0.605-  16 1.09
  38  0.000  0.000  0.621-   2 1.09
  39  0.500  0.500  0.668-   3 1.09
  40  0.500  0.500  0.449-   8 1.09
  41  0.000  0.000  0.403-   9 1.09
  42  0.500  0.500  0.699-  24 1.09
  43  0.000  0.000  0.465-  11 1.09
  44  0.500  0.500  0.418-  12 1.09
  45  0.000  0.000  0.371-  20 1.09
  46  0.500  0.500  0.387-  22 1.09
  47  0.000  0.000  0.340-  19 1.09
  48  0.000  0.000  0.652-  14 1.09
  49  0.500  0.500  0.651-   3 1.16
  50  0.000  0.000  0.605-   2 1.16
  51  0.500  0.500  0.620-  23 1.16
  52  0.000  0.000  0.636-  14 1.16
  53  0.500  0.500  0.589-  16 1.16
  54  0.500  0.500  0.495-  21 1.16
  55  0.500  0.500  0.558-  13 1.16
  56  0.000  0.000  0.324-  19 1.16
  57  0.500  0.500  0.339-  15 1.16
  58  0.000  0.000  0.355-  20 1.16
  59  0.500  0.500  0.370-  22 1.16
  60  0.000  0.000  0.386-   9 1.16
  61  0.500  0.500  0.402-  12 1.16
  62  0.000  0.000  0.417-   6 1.16
  63  0.500  0.500  0.433-   8 1.16
  64  0.000  0.000  0.448-  11 1.16
  65  0.500  0.500  0.464-   5 1.16
  66  0.000  0.000  0.480-   4 1.16
  67  0.000  0.000  0.667-   1 1.16
  68  0.000  0.000  0.511-  10 1.16
  69  0.500  0.500  0.526-   7 1.16
  70  0.000  0.000  0.542-  17 1.16
  71  0.000  0.000  0.573-  18 1.16
  72  0.500  0.500  0.683-  24 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.7338033029
 B/A-ratio  =     0.4128530172
 C/A-ratio  =     6.8316199436
 COS(beta)  =    -0.0281551230
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   9.7338033029,   0.0000000000)
 A2 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -1.8722493662,  66.4712828397)


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

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


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


The static configuration has the point symmetry C_1h.


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

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


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


The dynamic configuration has the point symmetry C_1h.


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


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

                                     Primitive cell                                     

  volume of cell :    2600.1276

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000************* 66.471282840     0.000000000  0.000000000  0.015044091

  length of vectors
     4.018630062  9.733803303136.025265227     0.248841019  0.210234001  0.015044091

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.675478959
     0.000000000  0.000000000  0.613046101
     0.500000000  0.500000000  0.659870745
     0.000000000  0.000000000  0.488180385
     0.500000000  0.500000000  0.472572171
     0.000000000  0.000000000  0.425747527
     0.500000000  0.500000000  0.535005029
     0.500000000  0.500000000  0.441355742
     0.000000000  0.000000000  0.394531099
     0.000000000  0.000000000  0.519396814
     0.000000000  0.000000000  0.456963956
     0.500000000  0.500000000  0.410139313
     0.500000000  0.500000000  0.566221458
     0.000000000  0.000000000  0.644262530
     0.500000000  0.500000000  0.347706455
     0.500000000  0.500000000  0.597437887
     0.000000000  0.000000000  0.550613243
     0.000000000  0.000000000  0.581829672
     0.000000000  0.000000000  0.332098241
     0.000000000  0.000000000  0.363314670
     0.500000000  0.500000000  0.503788600
     0.500000000  0.500000000  0.378922884
     0.500000000  0.500000000  0.628654316
     0.500000000  0.500000000  0.691087174
     0.500000000  0.500000000  0.543036044
     0.000000000  0.000000000  0.589860687
     0.500000000  0.500000000  0.574252473
     0.500000000  0.500000000  0.511819615
     0.000000000  0.000000000  0.558644258
     0.000000000  0.000000000  0.527427829
     0.500000000  0.500000000  0.636685330
     0.000000000  0.000000000  0.496211400
     0.000000000  0.000000000  0.433778542
     0.500000000  0.500000000  0.480603186
     0.000000000  0.000000000  0.683509974
     0.500000000  0.500000000  0.355737470
     0.500000000  0.500000000  0.605468901
     0.000000000  0.000000000  0.621077116
     0.500000000  0.500000000  0.667901759
     0.500000000  0.500000000  0.449386757
     0.000000000  0.000000000  0.402562113
     0.500000000  0.500000000  0.699118188
     0.000000000  0.000000000  0.464994971
     0.500000000  0.500000000  0.418170328
     0.000000000  0.000000000  0.371345684
     0.500000000  0.500000000  0.386953899
     0.000000000  0.000000000  0.340129255
     0.000000000  0.000000000  0.652293545
     0.500000000  0.500000000  0.651343485
     0.000000000  0.000000000  0.604518842
     0.500000000  0.500000000  0.620127056
     0.000000000  0.000000000  0.635735271
     0.500000000  0.500000000  0.588910627
     0.500000000  0.500000000  0.495261340
     0.500000000  0.500000000  0.557694198
     0.000000000  0.000000000  0.323570981
     0.500000000  0.500000000  0.339179196
     0.000000000  0.000000000  0.354787410
     0.500000000  0.500000000  0.370395624
     0.000000000  0.000000000  0.386003839
     0.500000000  0.500000000  0.401612053
     0.000000000  0.000000000  0.417220268
     0.500000000  0.500000000  0.432828482
     0.000000000  0.000000000  0.448436697
     0.500000000  0.500000000  0.464044911
     0.000000000  0.000000000  0.479653126
     0.000000000  0.000000000  0.666951700
     0.000000000  0.000000000  0.510869555
     0.500000000  0.500000000  0.526477769
     0.000000000  0.000000000  0.542085984
     0.000000000  0.000000000  0.573302413
     0.500000000  0.500000000  0.682559914

  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    5    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.020546953  0.036684549     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.015044091     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.015044091

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      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  0.020547  0.036685      2.000000
  0.049768  0.020547  0.036685      4.000000
  0.099536  0.020547  0.036685      4.000000
  0.000000  0.041094  0.073369      2.000000
  0.049768  0.041094  0.073369      4.000000
  0.099536  0.041094  0.073369      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=  24622
   dimension x,y,z NGX =    40 NGY =   96 NGZ = 1344
   dimension x,y,z NGXF=    80 NGYF=  192 NGZF= 2688
   support grid    NGXF=    80 NGYF=  192 NGZF= 2688
   ions per type =              24  24  24
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.40, 16.43 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 32.79, 32.85 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.   9.83 23.81332.73*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     240.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.03  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.               =      36.11       243.70
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.739856  1.398125  7.447645  0.547386
  Thomas-Fermi vector in A             =   1.834119
 
 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 =      T    correct potential (dipole corrections)
   IDIPOL =      3    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           40
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.03


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


  energy-cutoff  :      900.00
  volume of cell :     2600.13
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000************* 66.471282840     0.000000000  0.000000000  0.015044091

  length of vectors
     4.018630062  9.733803303136.025265227     0.248841019  0.210234001  0.015044091


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2600.13
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000************* 66.471282840     0.000000000  0.000000000  0.015044091

  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  0.02054695  0.03668455       0.080
   0.04976820  0.02054695  0.03668455       0.160
   0.09953641  0.02054695  0.03668455       0.160
   0.00000000  0.04109391  0.07336910       0.080
   0.04976820  0.04109391  0.07336910       0.160
   0.09953641  0.04109391  0.07336910       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  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.67547896
   0.00000000  0.00000000  0.61304610
   0.50000000  0.50000000  0.65987074
   0.00000000  0.00000000  0.48818039
   0.50000000  0.50000000  0.47257217
   0.00000000  0.00000000  0.42574753
   0.50000000  0.50000000  0.53500503
   0.50000000  0.50000000  0.44135574
   0.00000000  0.00000000  0.39453110
   0.00000000  0.00000000  0.51939681
   0.00000000  0.00000000  0.45696396
   0.50000000  0.50000000  0.41013931
   0.50000000  0.50000000  0.56622146
   0.00000000  0.00000000  0.64426253
   0.50000000  0.50000000  0.34770646
   0.50000000  0.50000000  0.59743789
   0.00000000  0.00000000  0.55061324
   0.00000000  0.00000000  0.58182967
   0.00000000  0.00000000  0.33209824
   0.00000000  0.00000000  0.36331467
   0.50000000  0.50000000  0.50378860
   0.50000000  0.50000000  0.37892288
   0.50000000  0.50000000  0.62865432
   0.50000000  0.50000000  0.69108717
   0.50000000  0.50000000  0.54303604
   0.00000000  0.00000000  0.58986069
   0.50000000  0.50000000  0.57425247
   0.50000000  0.50000000  0.51181961
   0.00000000  0.00000000  0.55864426
   0.00000000  0.00000000  0.52742783
   0.50000000  0.50000000  0.63668533
   0.00000000  0.00000000  0.49621140
   0.00000000  0.00000000  0.43377854
   0.50000000  0.50000000  0.48060319
   0.00000000  0.00000000  0.68350997
   0.50000000  0.50000000  0.35573747
   0.50000000  0.50000000  0.60546890
   0.00000000  0.00000000  0.62107712
   0.50000000  0.50000000  0.66790176
   0.50000000  0.50000000  0.44938676
   0.00000000  0.00000000  0.40256211
   0.50000000  0.50000000  0.69911819
   0.00000000  0.00000000  0.46499497
   0.50000000  0.50000000  0.41817033
   0.00000000  0.00000000  0.37134568
   0.50000000  0.50000000  0.38695390
   0.00000000  0.00000000  0.34012926
   0.00000000  0.00000000  0.65229354
   0.50000000  0.50000000  0.65134349
   0.00000000  0.00000000  0.60451884
   0.50000000  0.50000000  0.62012706
   0.00000000  0.00000000  0.63573527
   0.50000000  0.50000000  0.58891063
   0.50000000  0.50000000  0.49526134
   0.50000000  0.50000000  0.55769420
   0.00000000  0.00000000  0.32357098
   0.50000000  0.50000000  0.33917920
   0.00000000  0.00000000  0.35478741
   0.50000000  0.50000000  0.37039562
   0.00000000  0.00000000  0.38600384
   0.50000000  0.50000000  0.40161205
   0.00000000  0.00000000  0.41722027
   0.50000000  0.50000000  0.43282848
   0.00000000  0.00000000  0.44843670
   0.50000000  0.50000000  0.46404491
   0.00000000  0.00000000  0.47965313
   0.00000000  0.00000000  0.66695170
   0.00000000  0.00000000  0.51086955
   0.50000000  0.50000000  0.52647777
   0.00000000  0.00000000  0.54208598
   0.00000000  0.00000000  0.57330241
   0.50000000  0.50000000  0.68255991
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-80.16441695 44.89995296
   0.00000000-72.75501717 40.74996080
   2.00931503-73.44516536 43.86245492
   0.00000000-57.93621760 32.44997648
   2.00931503-51.21696600 31.41247844
   0.00000000-50.52681781 28.29998432
   2.00931503-58.62636578 35.56247060
   2.00931503-47.51226611 29.33748236
   0.00000000-46.82211792 26.22498824
   0.00000000-61.64091749 34.52497256
   0.00000000-54.23151770 30.37498040
   2.00931503-43.80756621 27.26248628
   2.00931503-62.33106568 37.63746668
   0.00000000-76.45971706 42.82495688
   2.00931503-36.39816643 23.11249412
   2.00931503-66.03576557 39.71246276
   0.00000000-65.34561738 36.59996864
   0.00000000-69.05031727 38.67496472
   0.00000000-39.41271813 22.07499608
   0.00000000-43.11741802 24.14999216
   2.00931503-54.92166589 33.48747452
   2.00931503-40.10286632 25.18749020
   2.00931503-69.74046546 41.78745884
   2.00931503-77.14986525 45.93745100
   2.00931503-59.57946965 36.09630244
   0.00000000-70.00342114 39.20879656
   2.00931503-63.28416954 38.17129852
   2.00931503-55.87476975 34.02130636
   0.00000000-66.29872124 37.13380048
   0.00000000-62.59402135 35.05880440
   2.00931503-70.69356932 42.32129068
   0.00000000-58.88932146 32.98380832
   0.00000000-51.47992167 28.83381616
   2.00931503-52.17006986 31.94631028
   0.00000000-81.11752082 45.43378480
   2.00931503-37.35127029 23.64632596
   2.00931503-66.98886943 40.24629460
   0.00000000-73.70812103 41.28379264
   2.00931503-74.39826922 44.39628676
   2.00931503-48.46536997 29.87131420
   0.00000000-47.77522178 26.75882008
   2.00931503-78.10296911 46.47128284
   0.00000000-55.18462157 30.90881224
   2.00931503-44.76067007 27.79631812
   0.00000000-44.07052189 24.68382400
   2.00931503-41.05597018 25.72132204
   0.00000000-40.36582199 22.60882792
   0.00000000-77.41282092 43.35878872
   2.00931503-72.43316819 43.29563704
   0.00000000-71.74302001 40.18314292
   2.00931503-68.72846830 41.22064096
   0.00000000-75.44771990 42.25813900
   2.00931503-65.02376841 39.14564488
   2.00931503-53.90966873 32.92065664
   2.00931503-61.31906852 37.07064880
   0.00000000-38.40072097 21.50817820
   2.00931503-35.38616927 22.54567624
   0.00000000-42.10542086 23.58317428
   2.00931503-39.09086916 24.62067232
   0.00000000-45.81012076 25.65817036
   2.00931503-42.79556905 26.69566840
   0.00000000-49.51482065 27.73316644
   2.00931503-46.50026894 28.77066448
   0.00000000-53.21952054 29.80816252
   2.00931503-50.20496884 30.84566056
   0.00000000-56.92422044 31.88315860
   0.00000000-79.15241979 44.33313508
   0.00000000-60.62892033 33.95815468
   2.00931503-57.61436862 34.99565272
   0.00000000-64.33362022 36.03315076
   0.00000000-68.03832011 38.10814684
   2.00931503-76.13786809 45.37063311
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  159261
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  159400
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  159516
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  159291
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  159311
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  159534
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  159435
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  159305
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  159543

 maximum and minimum number of plane-waves per node :     39909    39722

 maximum number of plane-waves:    159543
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   23   IZMAX=  332
   IXMIN=  -10   IYMIN=  -24   IZMIN= -332


 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   716661. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     114946. kBytes
   fftplans  :     124163. kBytes
   grid      :     216867. kBytes
   one-center:         55. kBytes
   wavefun   :     230630. kBytes
 
     INWAV:  cpu time     11.1807: real time     11.2477
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 47   NGZ =665
  (NGX  = 80   NGY  =192   NGZ  =***)
  gives a total of 593845 points

 initial charge density was supplied:
 number of electron     240.0000004 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1720 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.129
 Maximum number of real-space cells 8x 7x 1
 Maximum number of reciprocal cells 1x 2x23

    FEWALD:  cpu time      0.0029: real time      0.0029


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




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


    POTLOK:  cpu time      1.9461: real time      1.9562
    SETDIJ:  cpu time      0.0109: real time      0.0111
     EDDAV:  cpu time    133.3169: real time    134.3486
       DOS:  cpu time      0.0021: real time      0.0023
    CHARGE:  cpu time      6.7127: real time      6.7632
    MIXING:  cpu time      0.0629: real time      0.0633
    --------------------------------------------
      LOOP:  cpu time    142.0516: real time    143.1448

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) :-0.4764530E+03  (-0.2274943E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0598116 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.249271     -0.699715 electrons x Angstroem
 Tr[quadrupol]     -3061.035008

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125658 eV
 added-field ion interaction         26.455068 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24657E-01    rms(broyden)= 0.24652E-01
  rms(prec ) = 0.25419E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.95801894
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.21215290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09865111
  PAW double counting   =     21632.99590509   -21682.89729225
  entropy T*S    EENTRO =        -0.01214902
  eigenvalues    EBANDS =     -2941.49106978
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45304134 eV

  energy without entropy =     -476.44089231  energy(sigma->0) =     -476.44696683


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




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


    POTLOK:  cpu time      1.9202: real time      1.9323
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time    132.6105: real time    133.6547
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.5966: real time      6.6365
    MIXING:  cpu time      0.0623: real time      0.0627
    --------------------------------------------
      LOOP:  cpu time    141.2108: real time    142.3075

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) :-0.4635819E-01  (-0.9795829E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0854774 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.204233     -0.674489 electrons x Angstroem
 Tr[quadrupol]     -3060.315124

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.116761 eV
 added-field ion interaction         25.501310 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11127E+00    rms(broyden)= 0.11127E+00
  rms(prec ) = 0.14245E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1052
  0.1052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.01315870
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291793.90954783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.07369973
  PAW double counting   =     21632.64832924   -21682.54728645
  entropy T*S    EENTRO =        -0.00006760
  eigenvalues    EBANDS =     -2941.88473278
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.49939953 eV

  energy without entropy =     -476.49933193  energy(sigma->0) =     -476.49936573


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




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


    POTLOK:  cpu time      1.9039: real time      1.9138
    SETDIJ:  cpu time      0.0321: real time      0.0325
     EDDAV:  cpu time    122.9677: real time    123.9637
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      6.6297: real time      6.6749
    MIXING:  cpu time      0.0619: real time      0.0623
    --------------------------------------------
      LOOP:  cpu time    131.5961: real time    132.6477

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) : 0.3219716E-01  (-0.1441736E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0792715 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.217024     -0.681653 electrons x Angstroem
 Tr[quadrupol]     -3060.399656

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119254 eV
 added-field ion interaction         25.772181 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85250E-01    rms(broyden)= 0.85250E-01
  rms(prec ) = 0.11030E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3376
  0.3376  0.3376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.28153604
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291794.40719051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09339063
  PAW double counting   =     21633.86508772   -21683.76593587
  entropy T*S    EENTRO =        -0.00432695
  eigenvalues    EBANDS =     -2941.63681089
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.46720236 eV

  energy without entropy =     -476.46287541  energy(sigma->0) =     -476.46503889


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




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


    POTLOK:  cpu time      1.8983: real time      1.9077
    SETDIJ:  cpu time      0.0170: real time      0.0171
     EDDAV:  cpu time    141.7795: real time    142.9023
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.6679: real time      6.7078
    MIXING:  cpu time      0.0632: real time      0.0635
    --------------------------------------------
      LOOP:  cpu time    150.4273: real time    151.5998

 eigenvalue-minimisations  :  3864
 total energy-change (2. order) : 0.1410021E-01  (-0.3510507E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0575173 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.240311     -0.694696 electrons x Angstroem
 Tr[quadrupol]     -3060.644098

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123862 eV
 added-field ion interaction         26.265326 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32762E-01    rms(broyden)= 0.32761E-01
  rms(prec ) = 0.37946E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5059
  0.9998  0.2590  0.2590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.77007353
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.16010390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11155208
  PAW double counting   =     21634.95944870   -21684.85970632
  entropy T*S    EENTRO =        -0.01292626
  eigenvalues    EBANDS =     -2941.36848745
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45310215 eV

  energy without entropy =     -476.44017589  energy(sigma->0) =     -476.44663902


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




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


    POTLOK:  cpu time      1.8981: real time      1.9075
    SETDIJ:  cpu time      0.0195: real time      0.0195
     EDDAV:  cpu time    127.4291: real time    128.4789
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.6731: real time      6.7199
    MIXING:  cpu time      0.0642: real time      0.0647
    --------------------------------------------
      LOOP:  cpu time    136.0853: real time    137.1918

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) :-0.6804745E-02  (-0.8444382E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0464910 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.246219     -0.698005 electrons x Angstroem
 Tr[quadrupol]     -3060.662010

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125044 eV
 added-field ion interaction         26.390429 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95253E-01    rms(broyden)= 0.95253E-01
  rms(prec ) = 0.11857E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3867
  1.0085  0.2553  0.2553  0.0278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.89399398
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.40598018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.12034715
  PAW double counting   =     21635.70421477   -21685.60512183
  entropy T*S    EENTRO =        -0.01846522
  eigenvalues    EBANDS =     -2941.25594303
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45990690 eV

  energy without entropy =     -476.44144168  energy(sigma->0) =     -476.45067429


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




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


    POTLOK:  cpu time      1.8984: real time      1.9097
    SETDIJ:  cpu time      0.0145: real time      0.0145
     EDDAV:  cpu time    119.2457: real time    120.2237
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      6.6538: real time      6.6998
    MIXING:  cpu time      0.0671: real time      0.0675
    --------------------------------------------
      LOOP:  cpu time    127.8808: real time    128.9166

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.4168246E-02  (-0.1464677E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0519728 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.243017     -0.696212 electrons x Angstroem
 Tr[quadrupol]     -3060.614764

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124403 eV
 added-field ion interaction         26.322618 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57980E-01    rms(broyden)= 0.57980E-01
  rms(prec ) = 0.71602E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4948
  1.5323  0.3264  0.2740  0.2740  0.0672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.82682444
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.36022205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.12005283
  PAW double counting   =     21635.69637422   -21685.59738228
  entropy T*S    EENTRO =        -0.01566702
  eigenvalues    EBANDS =     -2941.23276624
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45573865 eV

  energy without entropy =     -476.44007163  energy(sigma->0) =     -476.44790514


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




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


    POTLOK:  cpu time      1.8881: real time      1.9014
    SETDIJ:  cpu time      0.0220: real time      0.0220
     EDDAV:  cpu time    137.4889: real time    138.5675
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.6633: real time      6.7077
    MIXING:  cpu time      0.0654: real time      0.0658
    --------------------------------------------
      LOOP:  cpu time    146.1287: real time    147.2654

 eigenvalue-minimisations  :  3728
 total energy-change (2. order) : 0.4460984E-02  (-0.5261800E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0621091 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.232235     -0.690173 electrons x Angstroem
 Tr[quadrupol]     -3060.394480

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122254 eV
 added-field ion interaction         26.094302 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49858E-02    rms(broyden)= 0.49830E-02
  rms(prec ) = 0.54520E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5750
  1.6333  0.8385  0.3701  0.2708  0.2708  0.0664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.60065724
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291794.97642872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11215475
  PAW double counting   =     21635.83364281   -21685.73482103
  entropy T*S    EENTRO =        -0.01060852
  eigenvalues    EBANDS =     -2941.38292166
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45127767 eV

  energy without entropy =     -476.44066915  energy(sigma->0) =     -476.44597341


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




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


    POTLOK:  cpu time      1.8927: real time      1.9022
    SETDIJ:  cpu time      0.0210: real time      0.0211
     EDDAV:  cpu time    117.2306: real time    118.1200
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.6572: real time      6.6960
    MIXING:  cpu time      0.0702: real time      0.0706
    --------------------------------------------
      LOOP:  cpu time    125.8730: real time    126.8112

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.5662569E-03  (-0.2444530E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0598081 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.239251     -0.694103 electrons x Angstroem
 Tr[quadrupol]     -3060.527340

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123650 eV
 added-field ion interaction         26.242883 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10706E-01    rms(broyden)= 0.10706E-01
  rms(prec ) = 0.13482E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6208
  1.5199  0.9385  0.9385  0.3447  0.2686  0.2686  0.0666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.74784202
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.13128730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11062476
  PAW double counting   =     21635.98526017   -21685.88735461
  entropy T*S    EENTRO =        -0.01122300
  eigenvalues    EBANDS =     -2941.37275344
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45184393 eV

  energy without entropy =     -476.44062093  energy(sigma->0) =     -476.44623243


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




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


    POTLOK:  cpu time      1.8936: real time      1.9044
    SETDIJ:  cpu time      0.0158: real time      0.0159
     EDDAV:  cpu time    125.4569: real time    126.4590
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.6551: real time      6.6944
    MIXING:  cpu time      0.0704: real time      0.0708
    --------------------------------------------
      LOOP:  cpu time    134.0931: real time    135.1458

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) : 0.2574656E-03  (-0.7366203E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0628414 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.237736     -0.693254 electrons x Angstroem
 Tr[quadrupol]     -3060.531677

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123348 eV
 added-field ion interaction         26.210795 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63532E-02    rms(broyden)= 0.63531E-02
  rms(prec ) = 0.74328E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7535
  1.5631  1.4339  1.4339  0.6494  0.2688  0.2688  0.3433  0.0666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.71605637
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.00805241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10495600
  PAW double counting   =     21635.57038496   -21685.47218836
  entropy T*S    EENTRO =        -0.01052470
  eigenvalues    EBANDS =     -2941.45926578
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45158646 eV

  energy without entropy =     -476.44106176  energy(sigma->0) =     -476.44632411


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




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


    POTLOK:  cpu time      1.8990: real time      1.9091
    SETDIJ:  cpu time      0.0181: real time      0.0182
     EDDAV:  cpu time    116.7989: real time    117.7262
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.6476: real time      6.6944
    MIXING:  cpu time      0.0720: real time      0.0729
    --------------------------------------------
      LOOP:  cpu time    125.4365: real time    126.4216

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.1781455E-03  (-0.3889934E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0625056 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.240849     -0.694997 electrons x Angstroem
 Tr[quadrupol]     -3060.622651

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123969 eV
 added-field ion interaction         26.276711 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49258E-02    rms(broyden)= 0.49258E-02
  rms(prec ) = 0.57352E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8705
  1.9837  1.7453  1.7453  0.7064  0.7064  0.2687  0.2687  0.3432  0.0666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.78135136
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.07826018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10289453
  PAW double counting   =     21635.37841101   -21685.28012662
  entropy T*S    EENTRO =        -0.01071952
  eigenvalues    EBANDS =     -2941.45236264
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45176461 eV

  energy without entropy =     -476.44104509  energy(sigma->0) =     -476.44640485


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




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


    POTLOK:  cpu time      1.8905: real time      1.8998
    SETDIJ:  cpu time      0.0185: real time      0.0186
     EDDAV:  cpu time    127.0730: real time    128.1058
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      6.6536: real time      6.6959
    MIXING:  cpu time      0.0752: real time      0.0756
    --------------------------------------------
      LOOP:  cpu time    135.7124: real time    136.7971

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) :-0.2141269E-03  (-0.1802076E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0614748 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.243809     -0.696655 electrons x Angstroem
 Tr[quadrupol]     -3060.710244

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124561 eV
 added-field ion interaction         26.339388 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23862E-02    rms(broyden)= 0.23862E-02
  rms(prec ) = 0.24838E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8658
  2.0327  1.7956  1.7956  0.6951  0.6951  0.6956  0.2687  0.2687  0.3441  0.0666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.84343554
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.18502745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10235026
  PAW double counting   =     21635.24911406   -21685.15050514
  entropy T*S    EENTRO =        -0.01111454
  eigenvalues    EBANDS =     -2941.40727893
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45197873 eV

  energy without entropy =     -476.44086420  energy(sigma->0) =     -476.44642146


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




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


    POTLOK:  cpu time      1.8882: real time      1.8980
    SETDIJ:  cpu time      0.0211: real time      0.0212
     EDDAV:  cpu time    120.2930: real time    121.3804
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      6.6637: real time      6.7062
    MIXING:  cpu time      0.0777: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time    128.9444: real time    130.0847

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) :-0.3168187E-04  (-0.1126776E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0640672 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.241069     -0.695120 electrons x Angstroem
 Tr[quadrupol]     -3060.670994

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124013 eV
 added-field ion interaction         26.281362 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11392E-01    rms(broyden)= 0.11391E-01
  rms(prec ) = 0.14416E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8661
  2.1449  1.8545  1.8545  0.8660  0.8660  0.2687  0.2687  0.5840  0.0666  0.3479
  0.4049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.78595771
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.12454097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10136211
  PAW double counting   =     21635.20610345   -21685.10739888
  entropy T*S    EENTRO =        -0.01046075
  eigenvalues    EBANDS =     -2941.41008053
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45201041 eV

  energy without entropy =     -476.44154966  energy(sigma->0) =     -476.44678004


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




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


    POTLOK:  cpu time      1.8869: real time      1.8989
    SETDIJ:  cpu time      0.0178: real time      0.0179
     EDDAV:  cpu time    101.4318: real time    102.2188
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      6.6715: real time      6.7122
    MIXING:  cpu time      0.0795: real time      0.0800
    --------------------------------------------
      LOOP:  cpu time    110.0882: real time    110.9286

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) : 0.6847668E-04  (-0.4371907E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0626147 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.242883     -0.696137 electrons x Angstroem
 Tr[quadrupol]     -3060.706531

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124376 eV
 added-field ion interaction         26.319784 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48355E-02    rms(broyden)= 0.48355E-02
  rms(prec ) = 0.59388E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9143
  2.0325  2.0325  2.0571  1.0968  1.0968  0.6775  0.6775  0.2687  0.2687  0.0666
  0.3483  0.3483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.82401713
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.20882970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10223094
  PAW double counting   =     21635.31460640   -21685.21590289
  entropy T*S    EENTRO =        -0.01085409
  eigenvalues    EBANDS =     -2941.36425720
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45194194 eV

  energy without entropy =     -476.44108785  energy(sigma->0) =     -476.44651490


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




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


    POTLOK:  cpu time      1.8903: real time      1.8999
    SETDIJ:  cpu time      0.0172: real time      0.0172
     EDDAV:  cpu time    103.1841: real time    104.0353
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      6.6650: real time      6.7059
    MIXING:  cpu time      0.0833: real time      0.0837
    --------------------------------------------
      LOOP:  cpu time    111.8405: real time    112.7428

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.3815262E-04  (-0.3158282E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0621570 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.243588     -0.696531 electrons x Angstroem
 Tr[quadrupol]     -3060.729730

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124517 eV
 added-field ion interaction         26.334708 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31023E-02    rms(broyden)= 0.31023E-02
  rms(prec ) = 0.37413E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9342
  2.1704  2.1704  1.9644  1.2889  1.2889  0.7206  0.7206  0.2687  0.2687  0.0666
  0.3474  0.4347  0.4347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.83879971
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.26360033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10254397
  PAW double counting   =     21635.32494491   -21685.22623473
  entropy T*S    EENTRO =        -0.01099541
  eigenvalues    EBANDS =     -2941.32448568
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45198009 eV

  energy without entropy =     -476.44098468  energy(sigma->0) =     -476.44648239


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




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


    POTLOK:  cpu time      1.8829: real time      1.9022
    SETDIJ:  cpu time      0.0182: real time      0.0182
     EDDAV:  cpu time     91.8411: real time     92.5517
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      6.6782: real time      6.7177
    MIXING:  cpu time      0.0864: real time      0.0869
    --------------------------------------------
      LOOP:  cpu time    100.5076: real time    101.2776

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) : 0.1311089E-04  (-0.5238279E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0624390 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.243268     -0.696352 electrons x Angstroem
 Tr[quadrupol]     -3060.726031

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124453 eV
 added-field ion interaction         26.327931 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40730E-02    rms(broyden)= 0.40730E-02
  rms(prec ) = 0.50580E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9999
  2.1652  2.1652  2.0084  2.0084  1.2672  0.9095  0.9095  0.2687  0.2687  0.0666
  0.6041  0.6041  0.3487  0.4039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.83208702
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.27182319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10232453
  PAW double counting   =     21635.34150817   -21685.24277510
  entropy T*S    EENTRO =        -0.01092254
  eigenvalues    EBANDS =     -2941.30941334
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45196698 eV

  energy without entropy =     -476.44104444  energy(sigma->0) =     -476.44650571


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




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


    POTLOK:  cpu time      1.8895: real time      1.8993
    SETDIJ:  cpu time      0.0204: real time      0.0204
     EDDAV:  cpu time     87.3724: real time     88.0375
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.6513: real time      6.6949
    MIXING:  cpu time      0.0916: real time      0.0922
    --------------------------------------------
      LOOP:  cpu time     96.0262: real time     96.7454

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.2911912E-04  (-0.1071579E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0622018 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.243731     -0.696612 electrons x Angstroem
 Tr[quadrupol]     -3060.743257

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124546 eV
 added-field ion interaction         26.337753 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30925E-02    rms(broyden)= 0.30925E-02
  rms(prec ) = 0.38219E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9990
  2.3329  2.3329  1.9324  1.9324  1.5764  0.8890  0.8890  0.2687  0.2687  0.0666
  0.6535  0.6535  0.3480  0.4206  0.4206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.84181611
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.31551088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10205282
  PAW double counting   =     21635.33243043   -21685.23366268
  entropy T*S    EENTRO =        -0.01101564
  eigenvalues    EBANDS =     -2941.27515372
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45199610 eV

  energy without entropy =     -476.44098045  energy(sigma->0) =     -476.44648828


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




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


    POTLOK:  cpu time      1.8894: real time      1.9000
    SETDIJ:  cpu time      0.0170: real time      0.0171
     EDDAV:  cpu time     92.2459: real time     92.9725
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      6.6470: real time      6.6921
    MIXING:  cpu time      0.0951: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time    100.8953: real time    101.6784

 eigenvalue-minimisations  :  2176
 total energy-change (2. order) : 0.1342920E-04  (-0.3442381E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0622702 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.243559     -0.696515 electrons x Angstroem
 Tr[quadrupol]     -3060.739169

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124511 eV
 added-field ion interaction         26.334094 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32400E-02    rms(broyden)= 0.32400E-02
  rms(prec ) = 0.40311E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9640
  2.4409  2.4409  1.8693  1.8693  1.6120  0.8721  0.8721  0.0666  0.2687  0.2687
  0.6264  0.6264  0.3489  0.3881  0.4270  0.4270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.83819227
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.31896753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10201955
  PAW double counting   =     21635.33440828   -21685.23563671
  entropy T*S    EENTRO =        -0.01099472
  eigenvalues    EBANDS =     -2941.26805128
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45198267 eV

  energy without entropy =     -476.44098795  energy(sigma->0) =     -476.44648531


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




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


    POTLOK:  cpu time      1.8904: real time      1.9006
    SETDIJ:  cpu time      0.0211: real time      0.0212
     EDDAV:  cpu time     86.0888: real time     86.7738
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.6533: real time      6.6933
    MIXING:  cpu time      0.0998: real time      0.1003
    --------------------------------------------
      LOOP:  cpu time     94.7544: real time     95.4902

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.7921615E-05  (-0.1161937E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0622096 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.243515     -0.696490 electrons x Angstroem
 Tr[quadrupol]     -3060.736521

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124502 eV
 added-field ion interaction         26.333163 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29597E-02    rms(broyden)= 0.29597E-02
  rms(prec ) = 0.36629E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1262
  3.0078  3.0078  1.8322  1.8322  1.9233  1.2869  1.2869  0.8837  0.8837  0.2687
  0.2687  0.0666  0.6821  0.6821  0.3482  0.4422  0.4422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.83726935
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.32346726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10199431
  PAW double counting   =     21635.32906858   -21685.23029818
  entropy T*S    EENTRO =        -0.01100641
  eigenvalues    EBANDS =     -2941.26258261
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45197475 eV

  energy without entropy =     -476.44096834  energy(sigma->0) =     -476.44647154


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




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


    POTLOK:  cpu time      1.8856: real time      1.8956
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time     89.3860: real time     90.0849
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      6.6612: real time      6.7064
    MIXING:  cpu time      0.1014: real time      0.1019
    --------------------------------------------
      LOOP:  cpu time     98.0552: real time     98.8099

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) : 0.1614122E-04  (-0.6139669E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0621993 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.243359     -0.696403 electrons x Angstroem
 Tr[quadrupol]     -3060.730790

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124471 eV
 added-field ion interaction         26.329864 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28054E-02    rms(broyden)= 0.28054E-02
  rms(prec ) = 0.34849E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1456
  3.1997  3.1997  1.9358  1.9358  2.0128  1.3136  1.3136  0.9490  0.9490  0.2687
  0.2687  0.0666  0.6940  0.6940  0.5846  0.3482  0.4436  0.4436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.83400234
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.34042406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10174243
  PAW double counting   =     21635.31828007   -21685.21948278
  entropy T*S    EENTRO =        -0.01100586
  eigenvalues    EBANDS =     -2941.24211821
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45195861 eV

  energy without entropy =     -476.44095275  energy(sigma->0) =     -476.44645568


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




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


    POTLOK:  cpu time      1.8904: real time      1.9016
    SETDIJ:  cpu time      0.0164: real time      0.0165
     EDDAV:  cpu time     91.5001: real time     92.2306
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time     93.4081: real time     94.1499

 eigenvalue-minimisations  :  2176
 total energy-change (2. order) :-0.9532523E-06  (-0.8066004E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0621993 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.243434     -0.696445 electrons x Angstroem
 Tr[quadrupol]     -3060.729529

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124486 eV
 added-field ion interaction         26.331458 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.83558049
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.34965857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10153166
  PAW double counting   =     21635.30380514   -21685.20497714
  entropy T*S    EENTRO =        -0.01104207
  eigenvalues    EBANDS =     -2941.23424653
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45195956 eV

  energy without entropy =     -476.44091749  energy(sigma->0) =     -476.44643852


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




 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 -63.0650       2 -61.6447       3 -62.6627       4 -59.0535       5 -58.7307
       6 -57.7655       7 -60.0218       8 -58.0859       9 -57.1282      10 -59.6993
      11 -58.4048      12 -57.4202      13 -60.6685      14 -62.2445      15 -56.2493
      16 -61.3080      17 -60.3441      18 -60.9892      19 -56.1480      20 -56.3650
      21 -59.3759      22 -56.8369      23 -61.9572      24 -63.1907      25 -43.8530
      26 -44.8218      27 -44.4993      28 -43.2070      29 -44.1746      30 -43.5303
      31 -45.8024      32 -42.8846      33 -41.5927      34 -42.5613      35 -47.2039
      36 -40.0171      37 -45.1361      38 -45.4741      39 -46.4552      40 -41.9170
      41 -40.9598      42 -47.2837      43 -42.2369      44 -41.2585      45 -40.2034
      46 -40.6349      47 -39.8881      48 -46.0599      49 -76.2884      50 -75.2327
      51 -75.5414      52 -75.8271      53 -74.8935      54 -72.9619      55 -74.2547
      56 -69.8096      57 -69.8315      58 -69.9508      59 -70.4187      60 -70.7138
      61 -71.0078      62 -71.3509      63 -71.6717      64 -71.9910      65 -72.3165
      66 -72.6394      67 -76.5489      68 -73.2853      69 -73.6077      70 -73.9300
      71 -74.5749      72 -76.6811
 
 
 
 E-fermi :  -4.4834     XC(G=0):  -3.0958     alpha+bet : -1.8727

 Fermi energy:        -4.4833849733

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8205      2.00000
      2     -25.7190      2.00000
      3     -25.4426      2.00000
      4     -24.9831      2.00000
      5     -24.6937      2.00000
      6     -24.3857      2.00000
      7     -24.0476      2.00000
      8     -23.7285      2.00000
      9     -23.4083      2.00000
     10     -23.0837      2.00000
     11     -22.7614      2.00000
     12     -22.4389      2.00000
     13     -22.1155      2.00000
     14     -21.7931      2.00000
     15     -21.4702      2.00000
     16     -21.1445      2.00000
     17     -20.8257      2.00000
     18     -20.5045      2.00000
     19     -20.1600      2.00000
     20     -19.8686      2.00000
     21     -19.5750      2.00000
     22     -19.0717      2.00000
     23     -18.9762      2.00000
     24     -18.8864      2.00000
     25     -17.5780      2.00000
     26     -17.4630      2.00000
     27     -16.9939      2.00000
     28     -16.6181      2.00000
     29     -16.3383      2.00000
     30     -16.0128      2.00000
     31     -15.6796      2.00000
     32     -15.3629      2.00000
     33     -15.0402      2.00000
     34     -14.7163      2.00000
     35     -14.3943      2.00000
     36     -14.0716      2.00000
     37     -13.7484      2.00000
     38     -13.4258      2.00000
     39     -13.1028      2.00000
     40     -12.7784      2.00000
     41     -12.4576      2.00000
     42     -12.4392      2.00000
     43     -12.2529      2.00000
     44     -12.1353      2.00000
     45     -12.0171      2.00000
     46     -11.8009      2.00000
     47     -11.7676      2.00000
     48     -11.6914      2.00000
     49     -11.6212      2.00000
     50     -11.5099      2.00000
     51     -11.4942      2.00000
     52     -11.4706      2.00000
     53     -11.2613      2.00000
     54     -11.2211      2.00000
     55     -11.1927      2.00000
     56     -11.1809      2.00000
     57     -10.9272      2.00000
     58     -10.8117      2.00000
     59     -10.7762      2.00000
     60     -10.7692      2.00000
     61     -10.6005      2.00000
     62     -10.5082      2.00000
     63     -10.4978      2.00000
     64     -10.4729      2.00000
     65     -10.3337      2.00000
     66     -10.2738      2.00000
     67     -10.1845      2.00000
     68     -10.1650      2.00000
     69      -9.9524      2.00000
     70      -9.8539      2.00000
     71      -9.8301      2.00000
     72      -9.6299      2.00000
     73      -9.5321      2.00000
     74      -9.5095      2.00000
     75      -9.3067      2.00000
     76      -9.2110      2.00000
     77      -9.1892      2.00000
     78      -8.9842      2.00000
     79      -8.8873      2.00000
     80      -8.8650      2.00000
     81      -8.6614      2.00000
     82      -8.5646      2.00000
     83      -8.5425      2.00000
     84      -8.3382      2.00000
     85      -8.2419      2.00000
     86      -8.2200      2.00000
     87      -8.0155      2.00000
     88      -7.9188      2.00000
     89      -7.8967      2.00000
     90      -7.6928      2.00000
     91      -7.5958      2.00000
     92      -7.5743      2.00000
     93      -7.3677      2.00000
     94      -7.2725      2.00000
     95      -7.2512      2.00000
     96      -7.0462      2.00000
     97      -6.9488      2.00000
     98      -6.9260      2.00000
     99      -6.7258      2.00000
    100      -6.6230      2.00000
    101      -6.6067      2.00000
    102      -6.3872      2.00000
    103      -6.2936      2.00000
    104      -6.2845      2.00000
    105      -6.0726      2.00000
    106      -5.9542      2.00000
    107      -5.9440      2.00000
    108      -5.7759      2.00000
    109      -5.6477      2.00000
    110      -5.6048      2.00000
    111      -5.3596      2.00000
    112      -5.3443      2.00000
    113      -5.1640      2.00000
    114      -4.9907      2.00000
    115      -4.8424      2.00000
    116      -4.6653      2.00000
    117      -4.6553      2.00000
    118      -4.6395      2.00000
    119      -4.4993      1.54648
    120      -4.4968      1.47310
    121      -4.4774      0.77699
    122      -4.4576      0.22331
    123      -4.0990      0.00000
    124      -3.8609      0.00000
    125      -3.5846      0.00000
    126      -3.4649      0.00000
    127      -3.4305      0.00000
    128      -3.2894      0.00000
    129      -3.0401      0.00000
    130      -3.0017      0.00000
    131      -2.9024      0.00000
    132      -2.8708      0.00000
    133      -2.8696      0.00000
    134      -2.7062      0.00000
    135      -2.6735      0.00000
    136      -2.5132      0.00000
    137      -2.4717      0.00000
    138      -2.3020      0.00000
    139      -2.1801      0.00000
    140      -2.1692      0.00000
    141      -1.9977      0.00000
    142      -1.9590      0.00000
    143      -1.9497      0.00000
    144      -1.8421      0.00000
    145      -1.7225      0.00000
    146      -1.6470      0.00000
    147      -1.6035      0.00000
    148      -1.5083      0.00000
    149      -1.4109      0.00000
    150      -1.3303      0.00000
    151      -1.1885      0.00000
    152      -1.1171      0.00000
    153      -1.0322      0.00000
    154      -1.0048      0.00000
    155      -0.8662      0.00000
    156      -0.7353      0.00000
    157      -0.6838      0.00000
    158      -0.5424      0.00000
    159      -0.4939      0.00000
    160      -0.3788      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8070      2.00000
      2     -25.7127      2.00000
      3     -25.4337      2.00000
      4     -24.9736      2.00000
      5     -24.6847      2.00000
      6     -24.3768      2.00000
      7     -24.0385      2.00000
      8     -23.7194      2.00000
      9     -23.3993      2.00000
     10     -23.0747      2.00000
     11     -22.7524      2.00000
     12     -22.4299      2.00000
     13     -22.1065      2.00000
     14     -21.7841      2.00000
     15     -21.4612      2.00000
     16     -21.1354      2.00000
     17     -20.8166      2.00000
     18     -20.4956      2.00000
     19     -20.1508      2.00000
     20     -19.8596      2.00000
     21     -19.5663      2.00000
     22     -19.0609      2.00000
     23     -18.9689      2.00000
     24     -18.8814      2.00000
     25     -17.5571      2.00000
     26     -17.4416      2.00000
     27     -16.9714      2.00000
     28     -16.5952      2.00000
     29     -16.3158      2.00000
     30     -15.9902      2.00000
     31     -15.6572      2.00000
     32     -15.3405      2.00000
     33     -15.0178      2.00000
     34     -14.6938      2.00000
     35     -14.3719      2.00000
     36     -14.0491      2.00000
     37     -13.7259      2.00000
     38     -13.4034      2.00000
     39     -13.0804      2.00000
     40     -12.7559      2.00000
     41     -12.4351      2.00000
     42     -12.4118      2.00000
     43     -12.2535      2.00000
     44     -12.1129      2.00000
     45     -12.0078      2.00000
     46     -11.9104      2.00000
     47     -11.7784      2.00000
     48     -11.7223      2.00000
     49     -11.6932      2.00000
     50     -11.5788      2.00000
     51     -11.4913      2.00000
     52     -11.4718      2.00000
     53     -11.3447      2.00000
     54     -11.2678      2.00000
     55     -11.1665      2.00000
     56     -11.1584      2.00000
     57     -10.9627      2.00000
     58     -10.8957      2.00000
     59     -10.7955      2.00000
     60     -10.7461      2.00000
     61     -10.6437      2.00000
     62     -10.5780      2.00000
     63     -10.4859      2.00000
     64     -10.4803      2.00000
     65     -10.3190      2.00000
     66     -10.3134      2.00000
     67     -10.2618      2.00000
     68     -10.1654      2.00000
     69      -9.9946      2.00000
     70      -9.9333      2.00000
     71      -9.8363      2.00000
     72      -9.6728      2.00000
     73      -9.6112      2.00000
     74      -9.5146      2.00000
     75      -9.3500      2.00000
     76      -9.2898      2.00000
     77      -9.1932      2.00000
     78      -9.0272      2.00000
     79      -8.9664      2.00000
     80      -8.8697      2.00000
     81      -8.7046      2.00000
     82      -8.6437      2.00000
     83      -8.5469      2.00000
     84      -8.3815      2.00000
     85      -8.3210      2.00000
     86      -8.2242      2.00000
     87      -8.0587      2.00000
     88      -7.9979      2.00000
     89      -7.9012      2.00000
     90      -7.7360      2.00000
     91      -7.6752      2.00000
     92      -7.5781      2.00000
     93      -7.4116      2.00000
     94      -7.3518      2.00000
     95      -7.2544      2.00000
     96      -7.0894      2.00000
     97      -7.0277      2.00000
     98      -6.9319      2.00000
     99      -6.7687      2.00000
    100      -6.7072      2.00000
    101      -6.6061      2.00000
    102      -6.4354      2.00000
    103      -6.3801      2.00000
    104      -6.2760      2.00000
    105      -6.1147      2.00000
    106      -6.0489      2.00000
    107      -5.9420      2.00000
    108      -5.8137      2.00000
    109      -5.7403      2.00000
    110      -5.6000      2.00000
    111      -5.4506      2.00000
    112      -5.3662      2.00000
    113      -5.1614      2.00000
    114      -5.0613      2.00000
    115      -4.8911      2.00000
    116      -4.7898      2.00000
    117      -4.6454      2.00000
    118      -4.6357      2.00000
    119      -4.5624      1.99980
    120      -4.5040      1.66798
    121      -4.3140      0.00000
    122      -4.0852      0.00000
    123      -4.0699      0.00000
    124      -3.8290      0.00000
    125      -3.7064      0.00000
    126      -3.6828      0.00000
    127      -3.2982      0.00000
    128      -3.2663      0.00000
    129      -3.1309      0.00000
    130      -2.8888      0.00000
    131      -2.8518      0.00000
    132      -2.6388      0.00000
    133      -2.5633      0.00000
    134      -2.5145      0.00000
    135      -2.4983      0.00000
    136      -2.4971      0.00000
    137      -2.4419      0.00000
    138      -2.2421      0.00000
    139      -2.1762      0.00000
    140      -2.1235      0.00000
    141      -1.9028      0.00000
    142      -1.8389      0.00000
    143      -1.8109      0.00000
    144      -1.6010      0.00000
    145      -1.5810      0.00000
    146      -1.5771      0.00000
    147      -1.5128      0.00000
    148      -1.3516      0.00000
    149      -1.2602      0.00000
    150      -1.2522      0.00000
    151      -1.1867      0.00000
    152      -1.0310      0.00000
    153      -0.9337      0.00000
    154      -0.8637      0.00000
    155      -0.7840      0.00000
    156      -0.6739      0.00000
    157      -0.6111      0.00000
    158      -0.5407      0.00000
    159      -0.3314      0.00000
    160      -0.2880      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7845      2.00000
      2     -25.7031      2.00000
      3     -25.4193      2.00000
      4     -24.9582      2.00000
      5     -24.6702      2.00000
      6     -24.3622      2.00000
      7     -24.0237      2.00000
      8     -23.7048      2.00000
      9     -23.3846      2.00000
     10     -23.0600      2.00000
     11     -22.7377      2.00000
     12     -22.4152      2.00000
     13     -22.0918      2.00000
     14     -21.7694      2.00000
     15     -21.4465      2.00000
     16     -21.1207      2.00000
     17     -20.8019      2.00000
     18     -20.4810      2.00000
     19     -20.1359      2.00000
     20     -19.8449      2.00000
     21     -19.5522      2.00000
     22     -19.0430      2.00000
     23     -18.9573      2.00000
     24     -18.8734      2.00000
     25     -17.5227      2.00000
     26     -17.4064      2.00000
     27     -16.9342      2.00000
     28     -16.5574      2.00000
     29     -16.2786      2.00000
     30     -15.9529      2.00000
     31     -15.6201      2.00000
     32     -15.3035      2.00000
     33     -14.9807      2.00000
     34     -14.6567      2.00000
     35     -14.3348      2.00000
     36     -14.0121      2.00000
     37     -13.6889      2.00000
     38     -13.3663      2.00000
     39     -13.0433      2.00000
     40     -12.7189      2.00000
     41     -12.3989      2.00000
     42     -12.3981      2.00000
     43     -12.2710      2.00000
     44     -12.0994      2.00000
     45     -12.0758      2.00000
     46     -12.0318      2.00000
     47     -11.8377      2.00000
     48     -11.7738      2.00000
     49     -11.7413      2.00000
     50     -11.6989      2.00000
     51     -11.4831      2.00000
     52     -11.4349      2.00000
     53     -11.4135      2.00000
     54     -11.3298      2.00000
     55     -11.1684      2.00000
     56     -11.1212      2.00000
     57     -11.0664      2.00000
     58     -10.9922      2.00000
     59     -10.8123      2.00000
     60     -10.7439      2.00000
     61     -10.7079      2.00000
     62     -10.6731      2.00000
     63     -10.4925      2.00000
     64     -10.4484      2.00000
     65     -10.4123      2.00000
     66     -10.3455      2.00000
     67     -10.2806      2.00000
     68     -10.1751      2.00000
     69     -10.0907      2.00000
     70     -10.0226      2.00000
     71      -9.8485      2.00000
     72      -9.7685      2.00000
     73      -9.7008      2.00000
     74      -9.5262      2.00000
     75      -9.4453      2.00000
     76      -9.3777      2.00000
     77      -9.2044      2.00000
     78      -9.1228      2.00000
     79      -9.0549      2.00000
     80      -8.8812      2.00000
     81      -8.8002      2.00000
     82      -8.7323      2.00000
     83      -8.5584      2.00000
     84      -8.4772      2.00000
     85      -8.4092      2.00000
     86      -8.2355      2.00000
     87      -8.1544      2.00000
     88      -8.0863      2.00000
     89      -7.9127      2.00000
     90      -7.8316      2.00000
     91      -7.7636      2.00000
     92      -7.5895      2.00000
     93      -7.5077      2.00000
     94      -7.4395      2.00000
     95      -7.2657      2.00000
     96      -7.1855      2.00000
     97      -7.1166      2.00000
     98      -6.9439      2.00000
     99      -6.8635      2.00000
    100      -6.7957      2.00000
    101      -6.6194      2.00000
    102      -6.5335      2.00000
    103      -6.4635      2.00000
    104      -6.2899      2.00000
    105      -6.2154      2.00000
    106      -6.1391      2.00000
    107      -5.9623      2.00000
    108      -5.9018      2.00000
    109      -5.8162      2.00000
    110      -5.6358      2.00000
    111      -5.5430      2.00000
    112      -5.4008      2.00000
    113      -5.2333      2.00000
    114      -5.1730      2.00000
    115      -4.9386      2.00000
    116      -4.8728      2.00000
    117      -4.6716      2.00000
    118      -4.6285      2.00000
    119      -4.6176      2.00000
    120      -4.5608      1.99974
    121      -4.4226      0.00419
    122      -4.3518      0.00000
    123      -3.8573      0.00000
    124      -3.8287      0.00000
    125      -3.6819      0.00000
    126      -3.4839      0.00000
    127      -3.1387      0.00000
    128      -3.0152      0.00000
    129      -2.9675      0.00000
    130      -2.7713      0.00000
    131      -2.6373      0.00000
    132      -2.5269      0.00000
    133      -2.3936      0.00000
    134      -2.3199      0.00000
    135      -2.0830      0.00000
    136      -2.0499      0.00000
    137      -1.9876      0.00000
    138      -1.9264      0.00000
    139      -1.7487      0.00000
    140      -1.6562      0.00000
    141      -1.6460      0.00000
    142      -1.4269      0.00000
    143      -1.3806      0.00000
    144      -1.3794      0.00000
    145      -1.3368      0.00000
    146      -1.2391      0.00000
    147      -1.1048      0.00000
    148      -1.1020      0.00000
    149      -1.0128      0.00000
    150      -0.7892      0.00000
    151      -0.7691      0.00000
    152      -0.7302      0.00000
    153      -0.6890      0.00000
    154      -0.5581      0.00000
    155      -0.4765      0.00000
    156      -0.4550      0.00000
    157      -0.4090      0.00000
    158      -0.3671      0.00000
    159      -0.2314      0.00000
    160      -0.1599      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.8199      2.00000
      2     -25.7197      2.00000
      3     -25.4424      2.00000
      4     -24.9831      2.00000
      5     -24.6937      2.00000
      6     -24.3857      2.00000
      7     -24.0476      2.00000
      8     -23.7285      2.00000
      9     -23.4083      2.00000
     10     -23.0837      2.00000
     11     -22.7614      2.00000
     12     -22.4389      2.00000
     13     -22.1155      2.00000
     14     -21.7931      2.00000
     15     -21.4702      2.00000
     16     -21.1445      2.00000
     17     -20.8257      2.00000
     18     -20.5045      2.00000
     19     -20.1599      2.00000
     20     -19.8686      2.00000
     21     -19.5749      2.00000
     22     -19.0713      2.00000
     23     -18.9774      2.00000
     24     -18.8855      2.00000
     25     -17.5786      2.00000
     26     -17.4633      2.00000
     27     -16.9933      2.00000
     28     -16.6176      2.00000
     29     -16.3381      2.00000
     30     -16.0127      2.00000
     31     -15.6797      2.00000
     32     -15.3630      2.00000
     33     -15.0403      2.00000
     34     -14.7163      2.00000
     35     -14.3944      2.00000
     36     -14.0716      2.00000
     37     -13.7484      2.00000
     38     -13.4259      2.00000
     39     -13.1029      2.00000
     40     -12.7784      2.00000
     41     -12.4576      2.00000
     42     -12.4432      2.00000
     43     -12.2674      2.00000
     44     -12.1354      2.00000
     45     -11.9931      2.00000
     46     -11.8009      2.00000
     47     -11.7688      2.00000
     48     -11.6862      2.00000
     49     -11.6316      2.00000
     50     -11.4979      2.00000
     51     -11.4943      2.00000
     52     -11.4802      2.00000
     53     -11.2735      2.00000
     54     -11.2169      2.00000
     55     -11.1840      2.00000
     56     -11.1808      2.00000
     57     -10.9274      2.00000
     58     -10.8109      2.00000
     59     -10.7758      2.00000
     60     -10.7689      2.00000
     61     -10.6047      2.00000
     62     -10.5074      2.00000
     63     -10.4948      2.00000
     64     -10.4736      2.00000
     65     -10.3352      2.00000
     66     -10.2773      2.00000
     67     -10.1805      2.00000
     68     -10.1646      2.00000
     69      -9.9551      2.00000
     70      -9.8509      2.00000
     71      -9.8300      2.00000
     72      -9.6329      2.00000
     73      -9.5290      2.00000
     74      -9.5095      2.00000
     75      -9.3098      2.00000
     76      -9.2077      2.00000
     77      -9.1890      2.00000
     78      -8.9872      2.00000
     79      -8.8842      2.00000
     80      -8.8649      2.00000
     81      -8.6645      2.00000
     82      -8.5614      2.00000
     83      -8.5425      2.00000
     84      -8.3413      2.00000
     85      -8.2387      2.00000
     86      -8.2199      2.00000
     87      -8.0186      2.00000
     88      -7.9157      2.00000
     89      -7.8966      2.00000
     90      -7.6957      2.00000
     91      -7.5925      2.00000
     92      -7.5742      2.00000
     93      -7.3712      2.00000
     94      -7.2690      2.00000
     95      -7.2511      2.00000
     96      -7.0493      2.00000
     97      -6.9463      2.00000
     98      -6.9260      2.00000
     99      -6.7280      2.00000
    100      -6.6202      2.00000
    101      -6.6067      2.00000
    102      -6.3913      2.00000
    103      -6.2908      2.00000
    104      -6.2842      2.00000
    105      -6.0760      2.00000
    106      -5.9545      2.00000
    107      -5.9440      2.00000
    108      -5.7672      2.00000
    109      -5.6479      2.00000
    110      -5.6065      2.00000
    111      -5.3625      2.00000
    112      -5.3435      2.00000
    113      -5.1603      2.00000
    114      -4.9907      2.00000
    115      -4.8423      2.00000
    116      -4.6688      2.00000
    117      -4.6590      2.00000
    118      -4.6363      2.00000
    119      -4.5136      1.84500
    120      -4.5027      1.63764
    121      -4.4927      1.33880
    122      -4.3942      0.00003
    123      -4.0863      0.00000
    124      -3.8479      0.00000
    125      -3.5451      0.00000
    126      -3.4553      0.00000
    127      -3.4417      0.00000
    128      -3.4365      0.00000
    129      -3.2700      0.00000
    130      -3.0703      0.00000
    131      -2.9379      0.00000
    132      -2.9050      0.00000
    133      -2.8032      0.00000
    134      -2.6626      0.00000
    135      -2.5268      0.00000
    136      -2.4705      0.00000
    137      -2.4136      0.00000
    138      -2.3048      0.00000
    139      -2.1859      0.00000
    140      -2.1716      0.00000
    141      -2.1647      0.00000
    142      -1.9791      0.00000
    143      -1.9572      0.00000
    144      -1.8419      0.00000
    145      -1.6605      0.00000
    146      -1.6209      0.00000
    147      -1.5078      0.00000
    148      -1.3905      0.00000
    149      -1.3232      0.00000
    150      -1.2685      0.00000
    151      -1.1877      0.00000
    152      -1.0179      0.00000
    153      -1.0022      0.00000
    154      -0.9008      0.00000
    155      -0.8659      0.00000
    156      -0.7117      0.00000
    157      -0.6756      0.00000
    158      -0.5420      0.00000
    159      -0.4588      0.00000
    160      -0.3552      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.8067      2.00000
      2     -25.7132      2.00000
      3     -25.4336      2.00000
      4     -24.9736      2.00000
      5     -24.6848      2.00000
      6     -24.3768      2.00000
      7     -24.0385      2.00000
      8     -23.7194      2.00000
      9     -23.3992      2.00000
     10     -23.0747      2.00000
     11     -22.7523      2.00000
     12     -22.4299      2.00000
     13     -22.1065      2.00000
     14     -21.7841      2.00000
     15     -21.4612      2.00000
     16     -21.1354      2.00000
     17     -20.8166      2.00000
     18     -20.4956      2.00000
     19     -20.1508      2.00000
     20     -19.8596      2.00000
     21     -19.5663      2.00000
     22     -19.0606      2.00000
     23     -18.9698      2.00000
     24     -18.8808      2.00000
     25     -17.5573      2.00000
     26     -17.4417      2.00000
     27     -16.9712      2.00000
     28     -16.5950      2.00000
     29     -16.3157      2.00000
     30     -15.9902      2.00000
     31     -15.6572      2.00000
     32     -15.3405      2.00000
     33     -15.0178      2.00000
     34     -14.6938      2.00000
     35     -14.3719      2.00000
     36     -14.0491      2.00000
     37     -13.7260      2.00000
     38     -13.4034      2.00000
     39     -13.0804      2.00000
     40     -12.7559      2.00000
     41     -12.4351      2.00000
     42     -12.4150      2.00000
     43     -12.2616      2.00000
     44     -12.1129      2.00000
     45     -11.9941      2.00000
     46     -11.9031      2.00000
     47     -11.7784      2.00000
     48     -11.7368      2.00000
     49     -11.6858      2.00000
     50     -11.5720      2.00000
     51     -11.4991      2.00000
     52     -11.4718      2.00000
     53     -11.3416      2.00000
     54     -11.2723      2.00000
     55     -11.1675      2.00000
     56     -11.1584      2.00000
     57     -10.9604      2.00000
     58     -10.8927      2.00000
     59     -10.8008      2.00000
     60     -10.7461      2.00000
     61     -10.6409      2.00000
     62     -10.5744      2.00000
     63     -10.4868      2.00000
     64     -10.4851      2.00000
     65     -10.3166      2.00000
     66     -10.3143      2.00000
     67     -10.2591      2.00000
     68     -10.1707      2.00000
     69      -9.9920      2.00000
     70      -9.9300      2.00000
     71      -9.8422      2.00000
     72      -9.6702      2.00000
     73      -9.6079      2.00000
     74      -9.5205      2.00000
     75      -9.3475      2.00000
     76      -9.2866      2.00000
     77      -9.1989      2.00000
     78      -9.0247      2.00000
     79      -8.9632      2.00000
     80      -8.8755      2.00000
     81      -8.7020      2.00000
     82      -8.6406      2.00000
     83      -8.5527      2.00000
     84      -8.3790      2.00000
     85      -8.3178      2.00000
     86      -8.2299      2.00000
     87      -8.0562      2.00000
     88      -7.9947      2.00000
     89      -7.9070      2.00000
     90      -7.7335      2.00000
     91      -7.6721      2.00000
     92      -7.5838      2.00000
     93      -7.4091      2.00000
     94      -7.3487      2.00000
     95      -7.2601      2.00000
     96      -7.0868      2.00000
     97      -7.0245      2.00000
     98      -6.9379      2.00000
     99      -6.7660      2.00000
    100      -6.7042      2.00000
    101      -6.6118      2.00000
    102      -6.4329      2.00000
    103      -6.3774      2.00000
    104      -6.2820      2.00000
    105      -6.1122      2.00000
    106      -6.0449      2.00000
    107      -5.9494      2.00000
    108      -5.8086      2.00000
    109      -5.7378      2.00000
    110      -5.6063      2.00000
    111      -5.4492      2.00000
    112      -5.3635      2.00000
    113      -5.1624      2.00000
    114      -5.0528      2.00000
    115      -4.9015      2.00000
    116      -4.7908      2.00000
    117      -4.6455      2.00000
    118      -4.6354      2.00000
    119      -4.5613      1.99976
    120      -4.5040      1.66818
    121      -4.3559      0.00000
    122      -4.0220      0.00000
    123      -4.0207      0.00000
    124      -3.8419      0.00000
    125      -3.6865      0.00000
    126      -3.6739      0.00000
    127      -3.3024      0.00000
    128      -3.2467      0.00000
    129      -3.0842      0.00000
    130      -3.0692      0.00000
    131      -2.8916      0.00000
    132      -2.8524      0.00000
    133      -2.6486      0.00000
    134      -2.5776      0.00000
    135      -2.5033      0.00000
    136      -2.4637      0.00000
    137      -2.2450      0.00000
    138      -2.1810      0.00000
    139      -2.1483      0.00000
    140      -2.0440      0.00000
    141      -1.9114      0.00000
    142      -1.8629      0.00000
    143      -1.8274      0.00000
    144      -1.7991      0.00000
    145      -1.6052      0.00000
    146      -1.5808      0.00000
    147      -1.5023      0.00000
    148      -1.2744      0.00000
    149      -1.2593      0.00000
    150      -1.1806      0.00000
    151      -1.0139      0.00000
    152      -0.9384      0.00000
    153      -0.8974      0.00000
    154      -0.8574      0.00000
    155      -0.6828      0.00000
    156      -0.6161      0.00000
    157      -0.5460      0.00000
    158      -0.5322      0.00000
    159      -0.3020      0.00000
    160      -0.2920      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.7844      2.00000
      2     -25.7032      2.00000
      3     -25.4193      2.00000
      4     -24.9582      2.00000
      5     -24.6702      2.00000
      6     -24.3622      2.00000
      7     -24.0237      2.00000
      8     -23.7048      2.00000
      9     -23.3846      2.00000
     10     -23.0600      2.00000
     11     -22.7377      2.00000
     12     -22.4152      2.00000
     13     -22.0918      2.00000
     14     -21.7694      2.00000
     15     -21.4465      2.00000
     16     -21.1207      2.00000
     17     -20.8019      2.00000
     18     -20.4810      2.00000
     19     -20.1359      2.00000
     20     -19.8449      2.00000
     21     -19.5522      2.00000
     22     -19.0429      2.00000
     23     -18.9575      2.00000
     24     -18.8733      2.00000
     25     -17.5223      2.00000
     26     -17.4061      2.00000
     27     -16.9348      2.00000
     28     -16.5577      2.00000
     29     -16.2786      2.00000
     30     -15.9530      2.00000
     31     -15.6201      2.00000
     32     -15.3035      2.00000
     33     -14.9807      2.00000
     34     -14.6568      2.00000
     35     -14.3348      2.00000
     36     -14.0121      2.00000
     37     -13.6889      2.00000
     38     -13.3663      2.00000
     39     -13.0433      2.00000
     40     -12.7189      2.00000
     41     -12.3981      2.00000
     42     -12.3894      2.00000
     43     -12.2704      2.00000
     44     -12.1261      2.00000
     45     -12.0759      2.00000
     46     -12.0358      2.00000
     47     -11.8227      2.00000
     48     -11.7515      2.00000
     49     -11.7413      2.00000
     50     -11.6856      2.00000
     51     -11.5064      2.00000
     52     -11.4348      2.00000
     53     -11.4221      2.00000
     54     -11.3252      2.00000
     55     -11.1757      2.00000
     56     -11.1215      2.00000
     57     -11.0688      2.00000
     58     -10.9853      2.00000
     59     -10.8163      2.00000
     60     -10.7425      2.00000
     61     -10.7084      2.00000
     62     -10.6638      2.00000
     63     -10.4993      2.00000
     64     -10.4479      2.00000
     65     -10.4158      2.00000
     66     -10.3386      2.00000
     67     -10.2803      2.00000
     68     -10.1808      2.00000
     69     -10.0934      2.00000
     70     -10.0152      2.00000
     71      -9.8537      2.00000
     72      -9.7705      2.00000
     73      -9.6931      2.00000
     74      -9.5318      2.00000
     75      -9.4478      2.00000
     76      -9.3703      2.00000
     77      -9.2099      2.00000
     78      -9.1252      2.00000
     79      -9.0475      2.00000
     80      -8.8867      2.00000
     81      -8.8025      2.00000
     82      -8.7248      2.00000
     83      -8.5639      2.00000
     84      -8.4796      2.00000
     85      -8.4018      2.00000
     86      -8.2411      2.00000
     87      -8.1568      2.00000
     88      -8.0789      2.00000
     89      -7.9182      2.00000
     90      -7.8340      2.00000
     91      -7.7562      2.00000
     92      -7.5950      2.00000
     93      -7.5100      2.00000
     94      -7.4321      2.00000
     95      -7.2713      2.00000
     96      -7.1877      2.00000
     97      -7.1090      2.00000
     98      -6.9495      2.00000
     99      -6.8661      2.00000
    100      -6.7886      2.00000
    101      -6.6247      2.00000
    102      -6.5358      2.00000
    103      -6.4559      2.00000
    104      -6.2954      2.00000
    105      -6.2163      2.00000
    106      -6.1290      2.00000
    107      -5.9699      2.00000
    108      -5.9053      2.00000
    109      -5.8117      2.00000
    110      -5.6416      2.00000
    111      -5.5447      2.00000
    112      -5.3977      2.00000
    113      -5.2275      2.00000
    114      -5.1634      2.00000
    115      -4.9508      2.00000
    116      -4.8838      2.00000
    117      -4.6703      2.00000
    118      -4.6308      2.00000
    119      -4.6147      2.00000
    120      -4.5554      1.99932
    121      -4.4059      0.00026
    122      -4.3221      0.00000
    123      -3.8747      0.00000
    124      -3.8156      0.00000
    125      -3.6897      0.00000
    126      -3.4734      0.00000
    127      -3.1321      0.00000
    128      -3.0265      0.00000
    129      -2.9040      0.00000
    130      -2.7618      0.00000
    131      -2.6722      0.00000
    132      -2.5103      0.00000
    133      -2.3875      0.00000
    134      -2.3382      0.00000
    135      -2.0637      0.00000
    136      -2.0231      0.00000
    137      -1.9945      0.00000
    138      -1.9515      0.00000
    139      -1.9303      0.00000
    140      -1.7228      0.00000
    141      -1.6888      0.00000
    142      -1.6063      0.00000
    143      -1.3984      0.00000
    144      -1.3702      0.00000
    145      -1.2376      0.00000
    146      -1.0750      0.00000
    147      -1.0646      0.00000
    148      -1.0460      0.00000
    149      -1.0412      0.00000
    150      -0.9055      0.00000
    151      -0.7488      0.00000
    152      -0.7232      0.00000
    153      -0.6815      0.00000
    154      -0.6525      0.00000
    155      -0.5513      0.00000
    156      -0.4252      0.00000
    157      -0.4003      0.00000
    158      -0.3191      0.00000
    159      -0.1269      0.00000
    160      -0.1028      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.8190      2.00000
      2     -25.7209      2.00000
      3     -25.4422      2.00000
      4     -24.9831      2.00000
      5     -24.6938      2.00000
      6     -24.3857      2.00000
      7     -24.0476      2.00000
      8     -23.7285      2.00000
      9     -23.4083      2.00000
     10     -23.0837      2.00000
     11     -22.7614      2.00000
     12     -22.4389      2.00000
     13     -22.1155      2.00000
     14     -21.7931      2.00000
     15     -21.4702      2.00000
     16     -21.1445      2.00000
     17     -20.8257      2.00000
     18     -20.5045      2.00000
     19     -20.1599      2.00000
     20     -19.8687      2.00000
     21     -19.5748      2.00000
     22     -19.0706      2.00000
     23     -18.9795      2.00000
     24     -18.8841      2.00000
     25     -17.5796      2.00000
     26     -17.4638      2.00000
     27     -16.9923      2.00000
     28     -16.6169      2.00000
     29     -16.3380      2.00000
     30     -16.0125      2.00000
     31     -15.6797      2.00000
     32     -15.3631      2.00000
     33     -15.0403      2.00000
     34     -14.7164      2.00000
     35     -14.3944      2.00000
     36     -14.0717      2.00000
     37     -13.7485      2.00000
     38     -13.4259      2.00000
     39     -13.1029      2.00000
     40     -12.7785      2.00000
     41     -12.4577      2.00000
     42     -12.4457      2.00000
     43     -12.2951      2.00000
     44     -12.1354      2.00000
     45     -11.9472      2.00000
     46     -11.8010      2.00000
     47     -11.7747      2.00000
     48     -11.6768      2.00000
     49     -11.6497      2.00000
     50     -11.4962      2.00000
     51     -11.4944      2.00000
     52     -11.4800      2.00000
     53     -11.2889      2.00000
     54     -11.2107      2.00000
     55     -11.1806      2.00000
     56     -11.1737      2.00000
     57     -10.9323      2.00000
     58     -10.8041      2.00000
     59     -10.7753      2.00000
     60     -10.7684      2.00000
     61     -10.6139      2.00000
     62     -10.5061      2.00000
     63     -10.4883      2.00000
     64     -10.4748      2.00000
     65     -10.3376      2.00000
     66     -10.2846      2.00000
     67     -10.1726      2.00000
     68     -10.1639      2.00000
     69      -9.9616      2.00000
     70      -9.8440      2.00000
     71      -9.8298      2.00000
     72      -9.6399      2.00000
     73      -9.5220      2.00000
     74      -9.5095      2.00000
     75      -9.3168      2.00000
     76      -9.2005      2.00000
     77      -9.1888      2.00000
     78      -8.9940      2.00000
     79      -8.8771      2.00000
     80      -8.8648      2.00000
     81      -8.6714      2.00000
     82      -8.5543      2.00000
     83      -8.5423      2.00000
     84      -8.3484      2.00000
     85      -8.2315      2.00000
     86      -8.2198      2.00000
     87      -8.0256      2.00000
     88      -7.9086      2.00000
     89      -7.8965      2.00000
     90      -7.7025      2.00000
     91      -7.5853      2.00000
     92      -7.5740      2.00000
     93      -7.3786      2.00000
     94      -7.2615      2.00000
     95      -7.2509      2.00000
     96      -7.0562      2.00000
     97      -6.9402      2.00000
     98      -6.9259      2.00000
     99      -6.7339      2.00000
    100      -6.6135      2.00000
    101      -6.6066      2.00000
    102      -6.3997      2.00000
    103      -6.2846      2.00000
    104      -6.2839      2.00000
    105      -6.0830      2.00000
    106      -5.9520      2.00000
    107      -5.9441      2.00000
    108      -5.7587      2.00000
    109      -5.6483      2.00000
    110      -5.6040      2.00000
    111      -5.3685      2.00000
    112      -5.3421      2.00000
    113      -5.1572      2.00000
    114      -4.9878      2.00000
    115      -4.8422      2.00000
    116      -4.6740      2.00000
    117      -4.6644      2.00000
    118      -4.6318      2.00000
    119      -4.5658      1.99990
    120      -4.5087      1.76689
    121      -4.4864      1.11187
    122      -4.2037      0.00000
    123      -4.0729      0.00000
    124      -3.8863      0.00000
    125      -3.8110      0.00000
    126      -3.5203      0.00000
    127      -3.4867      0.00000
    128      -3.2888      0.00000
    129      -3.2475      0.00000
    130      -3.1145      0.00000
    131      -2.9871      0.00000
    132      -2.9091      0.00000
    133      -2.9077      0.00000
    134      -2.7317      0.00000
    135      -2.6317      0.00000
    136      -2.4705      0.00000
    137      -2.4687      0.00000
    138      -2.3183      0.00000
    139      -2.2029      0.00000
    140      -2.1572      0.00000
    141      -2.0540      0.00000
    142      -1.9271      0.00000
    143      -1.8417      0.00000
    144      -1.7794      0.00000
    145      -1.6166      0.00000
    146      -1.5070      0.00000
    147      -1.4132      0.00000
    148      -1.3462      0.00000
    149      -1.3148      0.00000
    150      -1.1864      0.00000
    151      -1.1159      0.00000
    152      -0.9928      0.00000
    153      -0.8656      0.00000
    154      -0.6942      0.00000
    155      -0.6665      0.00000
    156      -0.5626      0.00000
    157      -0.5415      0.00000
    158      -0.4883      0.00000
    159      -0.3937      0.00000
    160      -0.3550      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.8060      2.00000
      2     -25.7140      2.00000
      3     -25.4335      2.00000
      4     -24.9736      2.00000
      5     -24.6848      2.00000
      6     -24.3768      2.00000
      7     -24.0385      2.00000
      8     -23.7194      2.00000
      9     -23.3992      2.00000
     10     -23.0747      2.00000
     11     -22.7523      2.00000
     12     -22.4299      2.00000
     13     -22.1065      2.00000
     14     -21.7841      2.00000
     15     -21.4612      2.00000
     16     -21.1354      2.00000
     17     -20.8166      2.00000
     18     -20.4956      2.00000
     19     -20.1508      2.00000
     20     -19.8596      2.00000
     21     -19.5662      2.00000
     22     -19.0601      2.00000
     23     -18.9713      2.00000
     24     -18.8798      2.00000
     25     -17.5577      2.00000
     26     -17.4419      2.00000
     27     -16.9710      2.00000
     28     -16.5947      2.00000
     29     -16.3156      2.00000
     30     -15.9901      2.00000
     31     -15.6572      2.00000
     32     -15.3406      2.00000
     33     -15.0179      2.00000
     34     -14.6939      2.00000
     35     -14.3719      2.00000
     36     -14.0492      2.00000
     37     -13.7260      2.00000
     38     -13.4034      2.00000
     39     -13.0805      2.00000
     40     -12.7560      2.00000
     41     -12.4352      2.00000
     42     -12.4194      2.00000
     43     -12.2754      2.00000
     44     -12.1130      2.00000
     45     -11.9603      2.00000
     46     -11.9019      2.00000
     47     -11.7784      2.00000
     48     -11.7643      2.00000
     49     -11.6573      2.00000
     50     -11.5907      2.00000
     51     -11.4922      2.00000
     52     -11.4719      2.00000
     53     -11.3403      2.00000
     54     -11.2789      2.00000
     55     -11.1714      2.00000
     56     -11.1585      2.00000
     57     -10.9514      2.00000
     58     -10.8881      2.00000
     59     -10.8135      2.00000
     60     -10.7461      2.00000
     61     -10.6326      2.00000
     62     -10.5720      2.00000
     63     -10.4970      2.00000
     64     -10.4839      2.00000
     65     -10.3158      2.00000
     66     -10.3106      2.00000
     67     -10.2561      2.00000
     68     -10.1802      2.00000
     69      -9.9852      2.00000
     70      -9.9262      2.00000
     71      -9.8528      2.00000
     72      -9.6634      2.00000
     73      -9.6044      2.00000
     74      -9.5308      2.00000
     75      -9.3410      2.00000
     76      -9.2831      2.00000
     77      -9.2091      2.00000
     78      -9.0180      2.00000
     79      -8.9597      2.00000
     80      -8.8858      2.00000
     81      -8.6953      2.00000
     82      -8.6370      2.00000
     83      -8.5630      2.00000
     84      -8.3724      2.00000
     85      -8.3143      2.00000
     86      -8.2401      2.00000
     87      -8.0495      2.00000
     88      -7.9912      2.00000
     89      -7.9173      2.00000
     90      -7.7267      2.00000
     91      -7.6686      2.00000
     92      -7.5940      2.00000
     93      -7.4026      2.00000
     94      -7.3453      2.00000
     95      -7.2702      2.00000
     96      -7.0799      2.00000
     97      -7.0211      2.00000
     98      -6.9487      2.00000
     99      -6.7592      2.00000
    100      -6.7007      2.00000
    101      -6.6222      2.00000
    102      -6.4263      2.00000
    103      -6.3746      2.00000
    104      -6.2929      2.00000
    105      -6.1044      2.00000
    106      -6.0412      2.00000
    107      -5.9631      2.00000
    108      -5.7970      2.00000
    109      -5.7339      2.00000
    110      -5.6192      2.00000
    111      -5.4463      2.00000
    112      -5.3602      2.00000
    113      -5.1623      2.00000
    114      -5.0345      2.00000
    115      -4.9243      2.00000
    116      -4.7917      2.00000
    117      -4.6462      2.00000
    118      -4.6339      2.00000
    119      -4.5609      1.99974
    120      -4.5030      1.64417
    121      -4.4044      0.00020
    122      -3.9571      0.00000
    123      -3.8645      0.00000
    124      -3.8312      0.00000
    125      -3.6764      0.00000
    126      -3.6393      0.00000
    127      -3.5137      0.00000
    128      -3.3098      0.00000
    129      -3.2145      0.00000
    130      -2.9378      0.00000
    131      -2.8835      0.00000
    132      -2.8700      0.00000
    133      -2.7136      0.00000
    134      -2.5983      0.00000
    135      -2.5566      0.00000
    136      -2.4900      0.00000
    137      -2.3716      0.00000
    138      -2.2522      0.00000
    139      -2.1792      0.00000
    140      -2.0922      0.00000
    141      -1.9234      0.00000
    142      -1.9001      0.00000
    143      -1.8081      0.00000
    144      -1.7063      0.00000
    145      -1.5926      0.00000
    146      -1.4940      0.00000
    147      -1.4064      0.00000
    148      -1.2696      0.00000
    149      -1.1720      0.00000
    150      -1.0367      0.00000
    151      -0.9736      0.00000
    152      -0.9469      0.00000
    153      -0.8464      0.00000
    154      -0.7281      0.00000
    155      -0.6242      0.00000
    156      -0.5240      0.00000
    157      -0.3187      0.00000
    158      -0.3009      0.00000
    159      -0.2021      0.00000
    160      -0.1738      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.7843      2.00000
      2     -25.7033      2.00000
      3     -25.4193      2.00000
      4     -24.9582      2.00000
      5     -24.6702      2.00000
      6     -24.3622      2.00000
      7     -24.0237      2.00000
      8     -23.7048      2.00000
      9     -23.3846      2.00000
     10     -23.0600      2.00000
     11     -22.7377      2.00000
     12     -22.4152      2.00000
     13     -22.0918      2.00000
     14     -21.7694      2.00000
     15     -21.4465      2.00000
     16     -21.1207      2.00000
     17     -20.8019      2.00000
     18     -20.4810      2.00000
     19     -20.1359      2.00000
     20     -19.8449      2.00000
     21     -19.5522      2.00000
     22     -19.0428      2.00000
     23     -18.9578      2.00000
     24     -18.8731      2.00000
     25     -17.5216      2.00000
     26     -17.4058      2.00000
     27     -16.9358      2.00000
     28     -16.5582      2.00000
     29     -16.2786      2.00000
     30     -15.9532      2.00000
     31     -15.6201      2.00000
     32     -15.3034      2.00000
     33     -14.9807      2.00000
     34     -14.6568      2.00000
     35     -14.3348      2.00000
     36     -14.0121      2.00000
     37     -13.6889      2.00000
     38     -13.3663      2.00000
     39     -13.0433      2.00000
     40     -12.7189      2.00000
     41     -12.3981      2.00000
     42     -12.3726      2.00000
     43     -12.2670      2.00000
     44     -12.1623      2.00000
     45     -12.0759      2.00000
     46     -12.0507      2.00000
     47     -11.7976      2.00000
     48     -11.7413      2.00000
     49     -11.7202      2.00000
     50     -11.6478      2.00000
     51     -11.5467      2.00000
     52     -11.4513      2.00000
     53     -11.4347      2.00000
     54     -11.3125      2.00000
     55     -11.1859      2.00000
     56     -11.1219      2.00000
     57     -11.0778      2.00000
     58     -10.9717      2.00000
     59     -10.8224      2.00000
     60     -10.7425      2.00000
     61     -10.7091      2.00000
     62     -10.6453      2.00000
     63     -10.5105      2.00000
     64     -10.4472      2.00000
     65     -10.4245      2.00000
     66     -10.3249      2.00000
     67     -10.2798      2.00000
     68     -10.1896      2.00000
     69     -10.1005      2.00000
     70     -10.0009      2.00000
     71      -9.8620      2.00000
     72      -9.7763      2.00000
     73      -9.6781      2.00000
     74      -9.5409      2.00000
     75      -9.4544      2.00000
     76      -9.3558      2.00000
     77      -9.2188      2.00000
     78      -9.1318      2.00000
     79      -9.0330      2.00000
     80      -8.8955      2.00000
     81      -8.8089      2.00000
     82      -8.7102      2.00000
     83      -8.5728      2.00000
     84      -8.4860      2.00000
     85      -8.3872      2.00000
     86      -8.2499      2.00000
     87      -8.1632      2.00000
     88      -8.0642      2.00000
     89      -7.9271      2.00000
     90      -7.8405      2.00000
     91      -7.7417      2.00000
     92      -7.6038      2.00000
     93      -7.5164      2.00000
     94      -7.4176      2.00000
     95      -7.2801      2.00000
     96      -7.1939      2.00000
     97      -7.0939      2.00000
     98      -6.9586      2.00000
     99      -6.8731      2.00000
    100      -6.7749      2.00000
    101      -6.6331      2.00000
    102      -6.5421      2.00000
    103      -6.4415      2.00000
    104      -6.3044      2.00000
    105      -6.2198      2.00000
    106      -6.1089      2.00000
    107      -5.9835      2.00000
    108      -5.9138      2.00000
    109      -5.8030      2.00000
    110      -5.6507      2.00000
    111      -5.5479      2.00000
    112      -5.3918      2.00000
    113      -5.2187      2.00000
    114      -5.1461      2.00000
    115      -4.9739      2.00000
    116      -4.8997      2.00000
    117      -4.6681      2.00000
    118      -4.6330      2.00000
    119      -4.6119      2.00000
    120      -4.5475      1.99748
    121      -4.3774      0.00000
    122      -4.2659      0.00000
    123      -3.9060      0.00000
    124      -3.8027      0.00000
    125      -3.7025      0.00000
    126      -3.4538      0.00000
    127      -3.1226      0.00000
    128      -3.0436      0.00000
    129      -2.7591      0.00000
    130      -2.7136      0.00000
    131      -2.7080      0.00000
    132      -2.4773      0.00000
    133      -2.4142      0.00000
    134      -2.3960      0.00000
    135      -2.3342      0.00000
    136      -2.0833      0.00000
    137      -2.0392      0.00000
    138      -1.9394      0.00000
    139      -1.8028      0.00000
    140      -1.7607      0.00000
    141      -1.6608      0.00000
    142      -1.5310      0.00000
    143      -1.4814      0.00000
    144      -1.4377      0.00000
    145      -1.3390      0.00000
    146      -1.2733      0.00000
    147      -1.1140      0.00000
    148      -1.0302      0.00000
    149      -1.0083      0.00000
    150      -0.8508      0.00000
    151      -0.7916      0.00000
    152      -0.7614      0.00000
    153      -0.6852      0.00000
    154      -0.5333      0.00000
    155      -0.4795      0.00000
    156      -0.4684      0.00000
    157      -0.3637      0.00000
    158      -0.3416      0.00000
    159      -0.1462      0.00000
    160      -0.1448      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
 10.522  14.000   0.003  -0.001   0.000  -0.013   0.005  -0.000
 14.000  18.626   0.004  -0.001   0.000  -0.017   0.006  -0.000
  0.003   0.004  -4.620   0.015  -0.000   9.026  -0.023   0.000
 -0.001  -0.001   0.015  -4.603   0.000  -0.023   8.999   0.000
  0.000   0.000  -0.000   0.000  -4.596   0.000   0.000   8.988
 -0.013  -0.017   9.026  -0.023   0.000 -19.786   0.036  -0.000
  0.005   0.006  -0.023   8.999   0.000   0.036 -19.745   0.000
 -0.000  -0.000   0.000   0.000   8.988  -0.000   0.000 -19.730
 total augmentation occupancy for first ion, spin component:           1
  8.619  -3.875   1.047  -0.561   0.000   0.194  -0.106   0.000
 -3.875   1.861  -0.650   0.338   0.000  -0.117   0.065   0.000
  1.047  -0.650   2.062  -0.460   0.000   0.205  -0.075   0.000
 -0.561   0.338  -0.460   1.481   0.000  -0.075   0.115   0.000
  0.000   0.000   0.000   0.000   1.202   0.000   0.000   0.073
  0.194  -0.117   0.205  -0.075   0.000   0.024  -0.011   0.000
 -0.106   0.065  -0.075   0.115   0.000  -0.011   0.011   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      6.6456: real time      6.6942
    FORLOC:  cpu time      0.6912: real time      0.6948
    FORNL :  cpu time     21.5511: real time     21.7239
    STRESS:  cpu time    112.0996: real time    113.0318
    FORCOR:  cpu time      2.2685: real time      2.2800
    FORHAR:  cpu time      1.1420: real time      1.1472
    MIXING:  cpu time      0.1294: real time      0.1301
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -4.58045

 E6    (eV) :    -3.4202
 E8    (eV) :    -1.1603
 % E8        : 25.33
    FORVDW:  cpu time      0.5903: real time      0.5932

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    98.62861    98.62861    98.62861
  Ewald  284237.98650289698.18218************     0.00000 -2986.73049     0.00000
  Hartree288289.49167289780.71544************     0.00000  -809.12850    -0.00000
  E(xc)    -939.49336  -912.37398  -930.68159     0.00000   -14.83018    -0.00000
  Local  ************************574220.28048     0.00000  3441.61506    -0.00000
  n-local  -332.57725  -431.73148  -364.34291    -0.03102    54.83088    -0.00504
  augment    13.78464    13.09167    13.62720     0.00000     0.51976    -0.00000
  Kinetic  4196.78705  3645.89388  4025.34396     0.13293   311.85591     0.02557
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.89214    -5.24341    -5.16915    -0.00000    -0.29016     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.29442     3.72773     1.17854     0.00000    -2.15772     0.00000
  in kB      -0.18142     2.29700     0.72620     0.00000    -1.32957     0.00000
  external pressure =        0.95 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2600.13
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000************* 66.471282840     0.000000000  0.000000000  0.015044091

  length of vectors
     4.018630062  9.733803303136.025265227     0.248841019  0.210234001  0.015044091


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.579E-14 0.150E+03 -.129E+04   0.440E-14 -.155E+03 0.130E+04   -.347E-20 0.388E+01 -.137E+01   -.141E-13 0.100E-01 0.274E-01
   0.778E-14 0.117E+03 -.846E+03   -.785E-14 -.123E+03 0.849E+03   -.408E-19 0.558E+01 -.302E+01   -.594E-15 -.455E-03 0.805E-01
   0.618E-13 0.110E+03 -.121E+04   -.989E-14 -.116E+03 0.121E+04   0.154E-19 0.571E+01 -.288E+01   -.249E-13 -.548E-02 0.510E-01
   0.185E-14 0.117E+03 0.830E+02   0.713E-14 -.122E+03 -.794E+02   0.432E-19 0.557E+01 -.302E+01   0.125E-13 0.676E-05 0.762E-01
   0.495E-13 0.117E+03 0.199E+03   0.496E-14 -.122E+03 -.195E+03   -.360E-19 0.557E+01 -.302E+01   -.136E-13 0.173E-03 0.753E-01
   0.124E-14 0.118E+03 0.546E+03   0.661E-14 -.123E+03 -.543E+03   -.122E-19 0.558E+01 -.303E+01   0.880E-14 -.255E-03 0.729E-01
   0.331E-13 0.117E+03 -.264E+03   -.345E-14 -.122E+03 0.268E+03   0.592E-19 0.557E+01 -.302E+01   -.108E-13 0.578E-04 0.784E-01
   0.406E-13 0.117E+03 0.430E+03   0.488E-14 -.122E+03 -.426E+03   0.849E-19 0.557E+01 -.302E+01   -.162E-13 -.543E-03 0.750E-01
   0.405E-14 0.115E+03 0.774E+03   -.857E-15 -.120E+03 -.770E+03   0.357E-20 0.556E+01 -.302E+01   0.550E-14 -.310E-02 0.776E-01
   -.271E-14 0.117E+03 -.148E+03   -.399E-14 -.122E+03 0.152E+03   0.571E-19 0.557E+01 -.302E+01   0.832E-14 0.936E-04 0.776E-01
   0.266E-14 0.117E+03 0.315E+03   0.178E-14 -.122E+03 -.311E+03   0.899E-20 0.557E+01 -.302E+01   -.232E-15 0.368E-03 0.752E-01
   0.374E-13 0.116E+03 0.663E+03   0.694E-15 -.121E+03 -.660E+03   -.436E-20 0.556E+01 -.302E+01   -.152E-13 0.302E-02 0.741E-01
   0.311E-13 0.117E+03 -.496E+03   -.357E-14 -.122E+03 0.499E+03   -.775E-19 0.557E+01 -.302E+01   -.164E-13 -.114E-03 0.798E-01
   -.324E-14 0.109E+03 -.107E+04   -.677E-14 -.114E+03 0.107E+04   0.124E-20 0.558E+01 -.305E+01   0.314E-14 0.192E-02 0.773E-01
   0.609E-13 0.960E+02 0.111E+04   -.725E-14 -.102E+03 -.110E+04   0.103E-18 0.501E+01 -.284E+01   -.106E-13 -.261E-01 0.596E-01
   0.307E-13 0.115E+03 -.727E+03   -.731E-14 -.121E+03 0.730E+03   0.278E-19 0.558E+01 -.303E+01   -.244E-13 0.456E-03 0.806E-01
   0.838E-14 0.117E+03 -.380E+03   -.947E-14 -.122E+03 0.383E+03   -.999E-19 0.557E+01 -.303E+01   0.579E-14 0.104E-03 0.792E-01
   0.422E-14 0.117E+03 -.611E+03   -.972E-14 -.123E+03 0.614E+03   -.670E-20 0.557E+01 -.302E+01   0.904E-15 0.326E-04 0.799E-01
   0.105E-13 0.149E+03 0.119E+04   -.802E-14 -.154E+03 -.119E+04   0.505E-20 0.534E+01 -.328E+01   0.482E-14 -.522E-01 0.305E-01
   -.850E-15 0.112E+03 0.102E+04   -.102E-13 -.118E+03 -.102E+04   -.625E-18 0.558E+01 -.294E+01   0.615E-14 0.103E-01 0.543E-01
   0.410E-13 0.117E+03 -.327E+02   -.854E-15 -.122E+03 0.363E+02   -.974E-19 0.557E+01 -.302E+01   -.108E-13 0.918E-04 0.770E-01
   0.320E-13 0.125E+03 0.892E+03   -.766E-14 -.130E+03 -.888E+03   0.403E-19 0.565E+01 -.305E+01   -.186E-13 -.608E-02 0.657E-01
   0.450E-13 0.122E+03 -.956E+03   -.114E-13 -.127E+03 0.959E+03   0.657E-19 0.553E+01 -.300E+01   -.185E-13 0.105E-03 0.769E-01
   0.494E-13 0.112E+03 -.135E+04   0.690E-15 -.116E+03 0.135E+04   -.500E-19 0.402E+01 -.186E+01   -.251E-13 0.110E-01 0.296E-02
   0.449E-14 0.286E+02 -.806E+02   -.954E-15 -.336E+02 0.835E+02   -.328E-20 0.527E+01 -.291E+01   -.110E-14 -.235E-04 0.197E-01
   0.875E-15 0.288E+02 -.167E+03   -.631E-15 -.339E+02 0.170E+03   0.559E-20 0.527E+01 -.291E+01   0.145E-14 -.816E-04 0.200E-01
   0.636E-14 0.285E+02 -.139E+03   -.757E-15 -.336E+02 0.142E+03   0.481E-20 0.527E+01 -.291E+01   -.246E-14 -.475E-04 0.200E-01
   0.556E-14 0.285E+02 -.228E+02   -.149E-14 -.336E+02 0.257E+02   -.209E-20 0.527E+01 -.291E+01   -.248E-14 -.267E-04 0.194E-01
   0.345E-15 0.285E+02 -.110E+03   -.783E-15 -.336E+02 0.112E+03   -.598E-20 0.527E+01 -.291E+01   0.230E-14 0.103E-04 0.199E-01
   0.350E-15 0.285E+02 -.517E+02   -.174E-14 -.336E+02 0.546E+02   -.677E-20 0.527E+01 -.291E+01   0.177E-14 -.216E-04 0.195E-01
   0.555E-14 0.304E+02 -.254E+03   0.376E-15 -.355E+02 0.257E+03   0.606E-20 0.526E+01 -.291E+01   -.178E-14 -.667E-03 0.186E-01
   0.252E-15 0.285E+02 0.617E+01   -.168E-14 -.336E+02 -.327E+01   -.341E-20 0.527E+01 -.291E+01   0.295E-14 -.504E-04 0.192E-01
   -.417E-16 0.286E+02 0.122E+03   -.730E-15 -.337E+02 -.119E+03   -.633E-20 0.527E+01 -.291E+01   0.140E-14 0.611E-04 0.184E-01
   0.523E-14 0.285E+02 0.351E+02   -.156E-14 -.336E+02 -.322E+02   0.219E-20 0.527E+01 -.291E+01   -.242E-14 0.457E-06 0.190E-01
   0.807E-15 0.455E+02 -.340E+03   0.852E-15 -.501E+02 0.343E+03   0.181E-20 0.520E+01 -.287E+01   -.131E-14 0.258E-02 0.236E-02
   0.571E-14 0.267E+02 0.262E+03   -.348E-14 -.318E+02 -.259E+03   0.450E-23 0.527E+01 -.291E+01   -.316E-14 -.765E-02 0.187E-01
   0.611E-14 0.282E+02 -.196E+03   -.136E-14 -.333E+02 0.199E+03   0.392E-21 0.527E+01 -.291E+01   -.367E-14 0.149E-03 0.201E-01
   0.371E-15 0.281E+02 -.226E+03   0.113E-14 -.331E+02 0.229E+03   -.645E-20 0.527E+01 -.291E+01   0.196E-14 -.785E-04 0.201E-01
   0.824E-14 0.216E+02 -.314E+03   0.160E-14 -.268E+02 0.317E+03   -.460E-21 0.527E+01 -.290E+01   -.343E-14 -.275E-02 0.110E-01
   0.444E-14 0.286E+02 0.929E+02   -.157E-14 -.337E+02 -.900E+02   -.373E-20 0.527E+01 -.291E+01   -.396E-14 -.172E-03 0.187E-01
   -.103E-14 0.286E+02 0.179E+03   -.186E-14 -.337E+02 -.176E+03   0.389E-20 0.526E+01 -.291E+01   0.106E-14 -.994E-03 0.189E-01
   0.393E-14 0.419E+02 -.348E+03   0.393E-15 -.466E+02 0.351E+03   -.327E-20 0.519E+01 -.284E+01   -.261E-14 0.862E-02 -.473E-02
   -.518E-15 0.285E+02 0.640E+02   -.170E-14 -.336E+02 -.611E+02   -.153E-20 0.527E+01 -.291E+01   -.574E-15 0.665E-05 0.189E-01
   0.760E-14 0.282E+02 0.151E+03   -.321E-14 -.333E+02 -.148E+03   -.229E-20 0.526E+01 -.291E+01   -.293E-14 0.373E-03 0.189E-01
   -.108E-14 0.265E+02 0.239E+03   -.331E-14 -.315E+02 -.236E+03   0.105E-19 0.527E+01 -.291E+01   0.727E-15 0.314E-02 0.172E-01
   0.661E-14 0.298E+02 0.209E+03   -.281E-14 -.349E+02 -.206E+03   -.540E-20 0.527E+01 -.291E+01   -.445E-14 -.362E-03 0.167E-01
   0.535E-15 0.384E+02 0.291E+03   -.309E-14 -.436E+02 -.288E+03   -.122E-22 0.525E+01 -.293E+01   0.230E-15 -.934E-02 0.868E-02
   0.390E-15 0.278E+02 -.280E+03   -.106E-14 -.329E+02 0.282E+03   -.596E-20 0.527E+01 -.292E+01   0.120E-14 0.760E-03 0.185E-01
   0.892E-13 -.115E+03 -.127E+04   0.172E-14 0.148E+03 0.126E+04   -.288E-18 -.327E+02 0.192E+02   -.299E-13 -.695E-02 0.775E-01
   0.239E-14 -.121E+03 -.826E+03   0.712E-14 0.154E+03 0.808E+03   -.340E-19 -.328E+02 0.190E+02   0.328E-14 -.970E-03 0.100E+00
   0.827E-13 -.121E+03 -.964E+03   0.691E-14 0.154E+03 0.946E+03   0.274E-18 -.328E+02 0.189E+02   -.295E-13 0.855E-03 0.986E-01
   0.536E-14 -.133E+03 -.111E+04   0.591E-14 0.166E+03 0.109E+04   -.150E-18 -.327E+02 0.189E+02   0.148E-13 0.617E-03 0.990E-01
   0.634E-13 -.124E+03 -.680E+03   0.671E-14 0.157E+03 0.662E+03   -.371E-18 -.328E+02 0.189E+02   -.316E-13 0.171E-03 0.101E+00
   0.748E-13 -.123E+03 0.188E+03   0.958E-14 0.156E+03 -.207E+03   0.426E-18 -.328E+02 0.190E+02   -.149E-13 0.247E-03 0.956E-01
   0.671E-13 -.122E+03 -.390E+03   0.904E-14 0.156E+03 0.372E+03   -.111E-18 -.328E+02 0.190E+02   -.223E-13 -.120E-03 0.992E-01
   0.260E-14 -.126E+03 0.168E+04   0.974E-14 0.162E+03 -.170E+04   -.430E-18 -.341E+02 0.208E+02   0.116E-13 -.175E-01 -.294E-01
   0.906E-13 -.168E+03 0.162E+04   0.980E-14 0.205E+03 -.164E+04   0.581E-18 -.356E+02 0.210E+02   -.984E-14 0.604E-01 -.167E-02
   0.884E-15 -.111E+03 0.151E+04   0.865E-14 0.144E+03 -.153E+04   0.305E-18 -.323E+02 0.191E+02   0.104E-13 0.619E-02 0.483E-01
   0.833E-13 -.113E+03 0.134E+04   0.651E-14 0.146E+03 -.135E+04   -.101E-20 -.328E+02 0.189E+02   -.253E-13 -.141E-01 0.848E-01
   -.806E-15 -.129E+03 0.120E+04   0.281E-14 0.162E+03 -.122E+04   0.192E-18 -.329E+02 0.190E+02   0.898E-14 0.220E-02 0.993E-01
   0.653E-13 -.123E+03 0.106E+04   -.503E-14 0.156E+03 -.108E+04   -.383E-19 -.328E+02 0.190E+02   -.292E-13 0.428E-02 0.893E-01
   -.522E-14 -.121E+03 0.911E+03   -.471E-14 0.154E+03 -.929E+03   -.471E-19 -.328E+02 0.189E+02   0.144E-13 -.176E-02 0.911E-01
   0.816E-13 -.123E+03 0.766E+03   -.363E-14 0.156E+03 -.784E+03   -.133E-18 -.328E+02 0.190E+02   -.210E-13 -.163E-03 0.942E-01
   0.578E-14 -.123E+03 0.623E+03   -.627E-14 0.156E+03 -.641E+03   0.137E-18 -.328E+02 0.190E+02   0.731E-14 0.807E-03 0.933E-01
   0.711E-13 -.122E+03 0.478E+03   -.396E-14 0.156E+03 -.496E+03   -.291E-18 -.328E+02 0.190E+02   -.272E-13 0.303E-04 0.937E-01
   0.426E-14 -.123E+03 0.333E+03   -.538E-14 0.156E+03 -.351E+03   0.489E-19 -.328E+02 0.190E+02   0.109E-13 0.529E-04 0.948E-01
   -.246E-14 -.996E+02 -.138E+04   -.165E-14 0.133E+03 0.136E+04   0.215E-18 -.328E+02 0.194E+02   -.173E-13 0.821E-02 0.638E-01
   -.176E-14 -.123E+03 0.438E+02   0.700E-14 0.156E+03 -.619E+02   0.920E-19 -.328E+02 0.190E+02   0.181E-13 0.110E-03 0.965E-01
   0.605E-13 -.123E+03 -.101E+03   0.815E-14 0.156E+03 0.827E+02   0.132E-18 -.328E+02 0.190E+02   -.218E-13 0.702E-04 0.975E-01
   -.449E-14 -.123E+03 -.246E+03   0.680E-14 0.156E+03 0.228E+03   0.178E-18 -.328E+02 0.190E+02   0.691E-14 0.615E-04 0.985E-01
   -.153E-14 -.123E+03 -.534E+03   0.816E-14 0.156E+03 0.516E+03   -.542E-19 -.328E+02 0.189E+02   0.602E-14 0.238E-03 0.998E-01
   0.592E-13 -.166E+03 -.149E+04   0.191E-14 0.199E+03 0.147E+04   -.867E-19 -.329E+02 0.191E+02   -.383E-13 -.192E-01 0.360E-01
 -----------------------------------------------------------------------------------------------
   0.152E-11 0.556E+03 -.287E+03   -.207E-13 -.256E-12 -.682E-12   -.143E-19 -.535E+03 0.320E+03   -.391E-12 -.395E-01 0.392E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -80.16442     44.89995        -0.000000     -1.123281      0.653741
      0.00000    -72.75502     40.74996         0.000000     -0.031095      0.102481
      2.00932    -73.44517     43.86245         0.000000     -0.187048      0.209533
      0.00000    -57.93622     32.44998        -0.000000     -0.032566      0.107017
      2.00932    -51.21697     31.41248         0.000000     -0.032407      0.106785
      0.00000    -50.52682     28.29998        -0.000000     -0.032026      0.106050
      2.00932    -58.62637     35.56247         0.000000     -0.032530      0.106827
      2.00932    -47.51227     29.33748         0.000000     -0.033379      0.108056
      0.00000    -46.82212     26.22499        -0.000000     -0.048809      0.117883
      0.00000    -61.64092     34.52497         0.000000     -0.032431      0.106737
      0.00000    -54.23152     30.37498        -0.000000     -0.032413      0.107203
      2.00932    -43.80757     27.26249        -0.000000     -0.031960      0.108397
      2.00932    -62.33107     37.63747        -0.000000     -0.032309      0.106204
      0.00000    -76.45972     42.82496        -0.000000     -0.051421      0.109041
      2.00932    -36.39817     23.11249         0.000000     -1.092602      0.590522
      2.00932    -66.03577     39.71246        -0.000000     -0.032674      0.106733
      0.00000    -65.34562     36.59997        -0.000000     -0.032452      0.106723
      0.00000    -69.05032     38.67496         0.000000     -0.033003      0.107007
      0.00000    -39.41272     22.07500         0.000000     -0.607222      0.518465
      0.00000    -43.11742     24.14999         0.000000     -0.077701      0.059187
      2.00932    -54.92167     33.48747        -0.000000     -0.032423      0.106869
      2.00932    -40.10287     25.18749        -0.000000     -0.045888      0.113259
      2.00932    -69.74047     41.78746         0.000000     -0.037572      0.111833
      2.00932    -77.14987     45.93745         0.000000     -0.577201      0.160162
      2.00932    -59.57947     36.09630         0.000000     -0.105313     -0.504176
      0.00000    -70.00342     39.20880         0.000000     -0.102989     -0.505271
      2.00932    -63.28417     38.17130        -0.000000     -0.107178     -0.503866
      2.00932    -55.87477     34.02131         0.000000     -0.105567     -0.504100
      0.00000    -66.29872     37.13380        -0.000000     -0.105698     -0.503829
      0.00000    -62.59402     35.05880         0.000000     -0.105828     -0.504056
      2.00932    -70.69357     42.32129        -0.000000     -0.085378     -0.515452
      0.00000    -58.88932     32.98381        -0.000000     -0.105601     -0.504044
      0.00000    -51.47992     28.83382         0.000000     -0.107296     -0.503811
      2.00932    -52.17007     31.94631         0.000000     -0.105799     -0.504121
      0.00000    -81.11752     45.43378         0.000000      0.318650     -0.674861
      2.00932    -37.35127     23.64633        -0.000000     -0.100904     -0.500652
      2.00932    -66.98887     40.24629         0.000000     -0.104836     -0.502900
      0.00000    -73.70812     41.28379        -0.000000     -0.118258     -0.502914
      2.00932    -74.39827     44.39629        -0.000000     -0.207785     -0.439479
      2.00932    -48.46537     29.87131        -0.000000     -0.105784     -0.503504
      0.00000    -47.77522     26.75882        -0.000000     -0.106369     -0.499757
      2.00932    -78.10297     46.47128         0.000000      0.187229     -0.512744
      0.00000    -55.18462     30.90881        -0.000000     -0.105053     -0.504485
      2.00932    -44.76067     27.79632        -0.000000     -0.101508     -0.506972
      0.00000    -44.07052     24.68382         0.000000     -0.070496     -0.533184
      2.00932    -41.05597     25.72132         0.000000     -0.120949     -0.498092
      0.00000    -40.36582     22.60883         0.000000     -0.290914     -0.465657
      0.00000    -77.41282     43.35879         0.000000     -0.090862     -0.491866
      2.00932    -72.43317     43.29564        -0.000000      0.310266      0.332857
      0.00000    -71.74302     40.18314        -0.000000      0.139319      0.397071
      2.00932    -68.72847     41.22064        -0.000000      0.133411      0.392484
      0.00000    -75.44772     42.25814         0.000000      0.152176      0.388167
      2.00932    -65.02377     39.14564        -0.000000      0.139441      0.396361
      2.00932    -53.90967     32.92066         0.000000      0.138365      0.397417
      2.00932    -61.31907     37.07065         0.000000      0.138376      0.397109
      0.00000    -38.40072     21.50818        -0.000000      0.901121     -0.055492
      2.00932    -35.38617     22.54568        -0.000000      1.211006     -0.201714
      0.00000    -42.10542     23.58317        -0.000000      0.252531      0.380600
      2.00932    -39.09087     24.62067        -0.000000      0.147307      0.384276
      0.00000    -45.81012     25.65817         0.000000      0.136460      0.393624
      2.00932    -42.79557     26.69567        -0.000000      0.144610      0.404622
      0.00000    -49.51482     27.73317         0.000000      0.138679      0.396489
      2.00932    -46.50027     28.77066         0.000000      0.136696      0.397365
      0.00000    -53.21952     29.80816        -0.000000      0.138773      0.398442
      2.00932    -50.20497     30.84566        -0.000000      0.138331      0.397362
      0.00000    -56.92422     31.88316         0.000000      0.138061      0.397342
      0.00000    -79.15242     44.33314        -0.000000      0.775308      0.096758
      0.00000    -60.62892     33.95815        -0.000000      0.138322      0.397217
      2.00932    -57.61437     34.99565        -0.000000      0.138206      0.397079
      0.00000    -64.33362     36.03315         0.000000      0.138459      0.397058
      0.00000    -68.03832     38.10815        -0.000000      0.137497      0.396569
      2.00932    -76.13787     45.37063        -0.000000      0.394174      0.374011
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     20.768462     37.077902


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -481.03240948 eV

  energy  without entropy=     -481.02136741  energy(sigma->0) =     -481.02688844
 


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


    POTLOK:  cpu time      1.9142: real time      1.9243


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


 writing wavefunctions
     LOOP+:  cpu time   2638.9387: real time   2659.5960
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   716661. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     114946. kBytes
   fftplans  :     124163. kBytes
   grid      :     216867. kBytes
   one-center:         55. kBytes
   wavefun   :     230630. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2773.316
                            User time (sec):     2675.962
                          System time (sec):       97.354
                         Elapsed time (sec):     2796.580
  
                   Maximum memory used (kb):     1362020.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       490882
                          Major page faults:          129
                 Voluntary context switches:         2332
