 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  20:03:01
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.317  0.000  0.015-  35 1.09  56 1.16
   2  0.610  0.000  0.015-  38 1.09  52 1.16
   3  0.654  0.250  0.515-  39 1.09  49 1.16
   4  0.493  0.000  0.015-  32 1.09  68 1.16
   5  0.478  0.250  0.515-  34 1.09  65 1.16
   6  0.434  0.000  0.015-  33 1.09  64 1.16
   7  0.537  0.250  0.515-  25 1.09  69 1.16
   8  0.449  0.750  0.515-  40 1.09  63 1.16
   9  0.405  0.500  0.015-  41 1.09  62 1.16
  10  0.522  0.500  0.015-  30 1.09  70 1.16
  11  0.463  0.500  0.015-  43 1.09  66 1.16
  12  0.419  0.250  0.515-  44 1.09  61 1.16
  13  0.566  0.750  0.515-  27 1.09  55 1.16
  14  0.639  0.500  0.015-  48 1.09  67 1.16
  15  0.361  0.250  0.515-  36 1.09  57 1.16
  16  0.595  0.250  0.515-  37 1.09  53 1.16
  17  0.551  0.000  0.015-  29 1.09  71 1.16
  18  0.581  0.500  0.015-  26 1.09  50 1.16
  19  0.346  0.500  0.015-  47 1.09  58 1.16
  20  0.375  0.000  0.015-  45 1.09  60 1.16
  21  0.507  0.750  0.515-  28 1.09  54 1.16
  22  0.390  0.750  0.515-  46 1.09  59 1.16
  23  0.625  0.750  0.515-  31 1.09  51 1.16
  24  0.331  0.750  0.515-  42 1.09  72 1.16
  25  0.537  0.250  0.772-   7 1.09
  26  0.581  0.500  0.272-  18 1.09
  27  0.566  0.750  0.772-  13 1.09
  28  0.507  0.750  0.772-  21 1.09
  29  0.551  0.000  0.272-  17 1.09
  30  0.522  0.500  0.272-  10 1.09
  31  0.625  0.750  0.772-  23 1.09
  32  0.493  0.000  0.272-   4 1.09
  33  0.434  0.000  0.272-   6 1.09
  34  0.478  0.250  0.772-   5 1.09
  35  0.317  0.000  0.272-   1 1.09
  36  0.361  0.250  0.772-  15 1.09
  37  0.595  0.250  0.772-  16 1.09
  38  0.610  0.000  0.272-   2 1.09
  39  0.654  0.250  0.772-   3 1.09
  40  0.449  0.750  0.772-   8 1.09
  41  0.405  0.500  0.272-   9 1.09
  42  0.331  0.750  0.772-  24 1.09
  43  0.463  0.500  0.272-  11 1.09
  44  0.419  0.250  0.772-  12 1.09
  45  0.375  0.000  0.272-  20 1.09
  46  0.390  0.750  0.772-  22 1.09
  47  0.346  0.500  0.272-  19 1.09
  48  0.639  0.500  0.272-  14 1.09
  49  0.654  0.250  0.241-   3 1.16
  50  0.581  0.500  0.741-  18 1.16
  51  0.625  0.750  0.241-  23 1.16
  52  0.610  0.000  0.741-   2 1.16
  53  0.595  0.250  0.241-  16 1.16
  54  0.507  0.750  0.241-  21 1.16
  55  0.566  0.750  0.241-  13 1.16
  56  0.317  0.000  0.741-   1 1.16
  57  0.361  0.250  0.241-  15 1.16
  58  0.346  0.500  0.741-  19 1.16
  59  0.390  0.750  0.241-  22 1.16
  60  0.375  0.000  0.741-  20 1.16
  61  0.419  0.250  0.241-  12 1.16
  62  0.405  0.500  0.741-   9 1.16
  63  0.449  0.750  0.241-   8 1.16
  64  0.434  0.000  0.741-   6 1.16
  65  0.478  0.250  0.241-   5 1.16
  66  0.463  0.500  0.741-  11 1.16
  67  0.639  0.500  0.741-  14 1.16
  68  0.493  0.000  0.741-   4 1.16
  69  0.537  0.250  0.241-   7 1.16
  70  0.522  0.500  0.741-  10 1.16
  71  0.551  0.000  0.741-  17 1.16
  72  0.331  0.750  0.241-  24 1.16
 
  Warning from LATTYP: Monoclinic adjustment (A1->A3, A2->A1, A3->A2)!
  Warning from LATTYP: Got some problem with cell dimensions!
  Tried to take original basis but could not verify dimensions!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    10.3271745461
 B/A-ratio  =     0.4111698715
 C/A-ratio  =     6.1278922559
 COS(beta)  =    -0.0681196344
  
  Lattice vectors:
  
 A1 = (  -4.0186300621,   9.5132090553,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.2462230307)
 A3 = ( -56.4830121344, -28.5396271659,   0.0000000000)


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

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


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 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  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .


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


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

                                     Primitive cell                                     

  volume of cell :    2768.6432

  direct lattice vectors                    reciprocal lattice vectors
    68.538902321  0.000000000  0.000000000     0.014590254  0.006163308  0.000000000
    -4.018630062  9.513209055  0.000000000     0.000000000  0.105117000  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    68.538902321 10.327174546  4.246223031     0.015838620  0.105117000  0.235503409

  position of ions in fractional coordinates (direct lattice)
     0.316772395  0.000000000  0.014532289
     0.609936563  0.000000000  0.014532289
     0.653911188  0.250000000  0.514532289
     0.492670896  0.000000000  0.014532289
     0.478012687  0.250000000  0.514532289
     0.434038062  0.000000000  0.014532289
     0.536645521  0.250000000  0.514532289
     0.448696271  0.750000000  0.514532289
     0.404721645  0.500000000  0.014532289
     0.521987313  0.500000000  0.014532289
     0.463354479  0.500000000  0.014532289
     0.419379854  0.250000000  0.514532289
     0.565961938  0.750000000  0.514532289
     0.639252980  0.500000000  0.014532289
     0.360747020  0.250000000  0.514532289
     0.595278355  0.250000000  0.514532289
     0.551303729  0.000000000  0.014532289
     0.580620146  0.500000000  0.014532289
     0.346088812  0.500000000  0.014532289
     0.375405228  0.000000000  0.014532289
     0.507329104  0.750000000  0.514532289
     0.390063437  0.750000000  0.514532289
     0.624594772  0.750000000  0.514532289
     0.331430603  0.750000000  0.514532289
     0.536645521  0.250000000  0.771801134
     0.580620146  0.500000000  0.271801134
     0.565961938  0.750000000  0.771801134
     0.507329104  0.750000000  0.771801134
     0.551303729  0.000000000  0.271801134
     0.521987313  0.500000000  0.271801134
     0.624594772  0.750000000  0.771801134
     0.492670896  0.000000000  0.271801134
     0.434038062  0.000000000  0.271801134
     0.478012687  0.250000000  0.771801134
     0.316772395  0.000000000  0.271801134
     0.360747020  0.250000000  0.771801134
     0.595278355  0.250000000  0.771801134
     0.609936563  0.000000000  0.271801134
     0.653911188  0.250000000  0.771801134
     0.448696271  0.750000000  0.771801134
     0.404721645  0.500000000  0.271801134
     0.331430603  0.750000000  0.771801134
     0.463354479  0.500000000  0.271801134
     0.419379854  0.250000000  0.771801134
     0.375405228  0.000000000  0.271801134
     0.390063437  0.750000000  0.771801134
     0.346088812  0.500000000  0.271801134
     0.639252980  0.500000000  0.271801134
     0.653911188  0.250000000  0.241366530
     0.580620146  0.500000000  0.741366530
     0.624594772  0.750000000  0.241366530
     0.609936563  0.000000000  0.741366530
     0.595278355  0.250000000  0.241366530
     0.507329104  0.750000000  0.241366530
     0.565961938  0.750000000  0.241366530
     0.316772395  0.000000000  0.741366530
     0.360747020  0.250000000  0.241366530
     0.346088812  0.500000000  0.741366530
     0.390063437  0.750000000  0.241366530
     0.375405228  0.000000000  0.741366530
     0.419379854  0.250000000  0.241366530
     0.404721645  0.500000000  0.741366530
     0.448696271  0.750000000  0.241366530
     0.434038062  0.000000000  0.741366530
     0.478012687  0.250000000  0.241366530
     0.463354479  0.500000000  0.741366530
     0.639252980  0.500000000  0.741366530
     0.492670896  0.000000000  0.741366530
     0.536645521  0.250000000  0.241366530
     0.521987313  0.500000000  0.741366530
     0.551303729  0.000000000  0.741366530
     0.331430603  0.750000000  0.241366530

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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    5    5

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.014590254  0.006163308  0.000000000     1.000000000 -0.000000000  0.000000000
     0.000000000  0.021023400  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.047100682     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.015838620  0.021023400  0.047100682

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.000000  0.200000  0.200000      4.000000
  0.000000  0.400000  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.000000  0.200000  0.400000      4.000000
  0.000000  0.400000  0.400000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.021023  0.000000      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.000000  0.000000  0.047101      2.000000
  0.000000  0.021023  0.047101      4.000000
  0.000000  0.042047  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.000000  0.021023  0.094201      4.000000
  0.000000  0.042047  0.094201      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    160
   number of dos      NEDOS =    301   number of ions     NIONS =     72
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  13746
   dimension x,y,z NGX =   672 NGY =  108 NGZ =   42
   dimension x,y,z NGXF=  1344 NGYF=  216 NGZF=   84
   support grid    NGXF=  1344 NGYF=  216 NGZF=   84
   ions per type =              24  24  24
   NGX,Y,Z   is equivalent  to a cutoff of  16.30, 17.39, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.60, 34.77, 32.89 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u. 167.65 25.26 10.39*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.107E-24a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.02  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.01
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      38.45       259.50
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.724530  1.369163  7.142289  0.524943
  Thomas-Fermi vector in A             =   1.815023
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           40
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :      900.00
  volume of cell :     2768.64
      direct lattice vectors                 reciprocal lattice vectors
    68.538902321  0.000000000  0.000000000     0.014590254  0.006163308  0.000000000
    -4.018630062  9.513209055  0.000000000     0.000000000  0.105117000  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    68.538902321 10.327174546  4.246223031     0.015838620  0.105117000  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2768.64
      direct lattice vectors                 reciprocal lattice vectors
    68.538902321  0.000000000  0.000000000     0.014590254  0.006163308  0.000000000
    -4.018630062  9.513209055  0.000000000     0.000000000  0.105117000  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.00000000  0.02102340  0.00000000       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.00000000  0.00000000  0.04710068       0.080
   0.00000000  0.02102340  0.04710068       0.160
   0.00000000  0.04204680  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.00000000  0.02102340  0.09420136       0.160
   0.00000000  0.04204680  0.09420136       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.00000000  0.20000000  0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.00000000  0.00000000  0.20000000       0.080
   0.00000000  0.20000000  0.20000000       0.160
   0.00000000  0.40000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.00000000  0.20000000  0.40000000       0.160
   0.00000000  0.40000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.31677239  0.00000000  0.01453229
   0.60993656  0.00000000  0.01453229
   0.65391119  0.25000000  0.51453229
   0.49267090  0.00000000  0.01453229
   0.47801269  0.25000000  0.51453229
   0.43403806  0.00000000  0.01453229
   0.53664552  0.25000000  0.51453229
   0.44869627  0.75000000  0.51453229
   0.40472165  0.50000000  0.01453229
   0.52198731  0.50000000  0.01453229
   0.46335448  0.50000000  0.01453229
   0.41937985  0.25000000  0.51453229
   0.56596194  0.75000000  0.51453229
   0.63925298  0.50000000  0.01453229
   0.36074702  0.25000000  0.51453229
   0.59527835  0.25000000  0.51453229
   0.55130373  0.00000000  0.01453229
   0.58062015  0.50000000  0.01453229
   0.34608881  0.50000000  0.01453229
   0.37540523  0.00000000  0.01453229
   0.50732910  0.75000000  0.51453229
   0.39006344  0.75000000  0.51453229
   0.62459477  0.75000000  0.51453229
   0.33143060  0.75000000  0.51453229
   0.53664552  0.25000000  0.77180113
   0.58062015  0.50000000  0.27180113
   0.56596194  0.75000000  0.77180113
   0.50732910  0.75000000  0.77180113
   0.55130373  0.00000000  0.27180113
   0.52198731  0.50000000  0.27180113
   0.62459477  0.75000000  0.77180113
   0.49267090  0.00000000  0.27180113
   0.43403806  0.00000000  0.27180113
   0.47801269  0.25000000  0.77180113
   0.31677239  0.00000000  0.27180113
   0.36074702  0.25000000  0.77180113
   0.59527835  0.25000000  0.77180113
   0.60993656  0.00000000  0.27180113
   0.65391119  0.25000000  0.77180113
   0.44869627  0.75000000  0.77180113
   0.40472165  0.50000000  0.27180113
   0.33143060  0.75000000  0.77180113
   0.46335448  0.50000000  0.27180113
   0.41937985  0.25000000  0.77180113
   0.37540523  0.00000000  0.27180113
   0.39006344  0.75000000  0.77180113
   0.34608881  0.50000000  0.27180113
   0.63925298  0.50000000  0.27180113
   0.65391119  0.25000000  0.24136653
   0.58062015  0.50000000  0.74136653
   0.62459477  0.75000000  0.24136653
   0.60993656  0.00000000  0.74136653
   0.59527835  0.25000000  0.24136653
   0.50732910  0.75000000  0.24136653
   0.56596194  0.75000000  0.24136653
   0.31677239  0.00000000  0.74136653
   0.36074702  0.25000000  0.24136653
   0.34608881  0.50000000  0.74136653
   0.39006344  0.75000000  0.24136653
   0.37540523  0.00000000  0.74136653
   0.41937985  0.25000000  0.24136653
   0.40472165  0.50000000  0.74136653
   0.44869627  0.75000000  0.24136653
   0.43403806  0.00000000  0.74136653
   0.47801269  0.25000000  0.24136653
   0.46335448  0.50000000  0.74136653
   0.63925298  0.50000000  0.74136653
   0.49267090  0.00000000  0.74136653
   0.53664552  0.25000000  0.24136653
   0.52198731  0.50000000  0.74136653
   0.55130373  0.00000000  0.74136653
   0.33143060  0.75000000  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
  21.71123222  0.00000000  0.06170734
  41.80438253  0.00000000  0.06170734
  43.81369756  2.37830226  2.18481886
  33.76712240  0.00000000  0.06170734
  31.75780737  2.37830226  2.18481886
  29.74849234  0.00000000  0.06170734
  35.77643743  2.37830226  2.18481886
  27.73917731  7.13490679  2.18481886
  25.72986228  4.75660453  0.06170734
  33.76712240  4.75660453  0.06170734
  29.74849234  4.75660453  0.06170734
  27.73917731  2.37830226  2.18481886
  35.77643743  7.13490679  2.18481886
  41.80438253  4.75660453  0.06170734
  23.72054725  2.37830226  2.18481886
  39.79506750  2.37830226  2.18481886
  37.78575246  0.00000000  0.06170734
  37.78575246  4.75660453  0.06170734
  21.71123222  4.75660453  0.06170734
  25.72986228  0.00000000  0.06170734
  31.75780737  7.13490679  2.18481886
  23.72054725  7.13490679  2.18481886
  39.79506750  7.13490679  2.18481886
  19.70191719  7.13490679  2.18481886
  35.77643743  2.37830226  3.27723975
  37.78575246  4.75660453  1.15412824
  35.77643743  7.13490679  3.27723975
  31.75780737  7.13490679  3.27723975
  37.78575246  0.00000000  1.15412824
  33.76712240  4.75660453  1.15412824
  39.79506750  7.13490679  3.27723975
  33.76712240  0.00000000  1.15412824
  29.74849234  0.00000000  1.15412824
  31.75780737  2.37830226  3.27723975
  21.71123222  0.00000000  1.15412824
  23.72054725  2.37830226  3.27723975
  39.79506750  2.37830226  3.27723975
  41.80438253  0.00000000  1.15412824
  43.81369756  2.37830226  3.27723975
  27.73917731  7.13490679  3.27723975
  25.72986228  4.75660453  1.15412824
  19.70191719  7.13490679  3.27723975
  29.74849234  4.75660453  1.15412824
  27.73917731  2.37830226  3.27723975
  25.72986228  0.00000000  1.15412824
  23.72054725  7.13490679  3.27723975
  21.71123222  4.75660453  1.15412824
  41.80438253  4.75660453  1.15412824
  43.81369756  2.37830226  1.02489612
  37.78575246  4.75660453  3.14800763
  39.79506750  7.13490679  1.02489612
  41.80438253  0.00000000  3.14800763
  39.79506750  2.37830226  1.02489612
  31.75780737  7.13490679  1.02489612
  35.77643743  7.13490679  1.02489612
  21.71123222  0.00000000  3.14800763
  23.72054725  2.37830226  1.02489612
  21.71123222  4.75660453  3.14800763
  23.72054725  7.13490679  1.02489612
  25.72986228  0.00000000  3.14800763
  27.73917731  2.37830226  1.02489612
  25.72986228  4.75660453  3.14800763
  27.73917731  7.13490679  1.02489612
  29.74849234  0.00000000  3.14800763
  31.75780737  2.37830226  1.02489612
  29.74849234  4.75660453  3.14800763
  41.80438253  4.75660453  3.14800763
  33.76712240  0.00000000  3.14800763
  35.77643743  2.37830226  1.02489612
  33.76712240  4.75660453  3.14800763
  37.78575246  0.00000000  3.14800763
  19.70191719  7.13490679  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  170005
 k-point   2 :   0.0000 0.2000 0.0000  plane waves:  169809
 k-point   3 :   0.0000 0.4000 0.0000  plane waves:  169913
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:  169885
 k-point   5 :   0.0000 0.2000 0.2000  plane waves:  169808
 k-point   6 :   0.0000 0.4000 0.2000  plane waves:  169787
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:  169528
 k-point   8 :   0.0000 0.2000 0.4000  plane waves:  169560
 k-point   9 :   0.0000 0.4000 0.4000  plane waves:  169588

 maximum and minimum number of plane-waves per node :     42893    41896

 maximum number of plane-waves:    170005
 maximum index in each direction: 
   IXMAX=  167   IYMAX=   25   IZMAX=   10
   IXMIN= -167   IYMIN=  -25   IZMIN=  -10


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0   606469. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     123540. kBytes
   fftplans  :      74936. kBytes
   grid      :     130120. kBytes
   one-center:         55. kBytes
   wavefun   :     247818. kBytes
 
     INWAV:  cpu time     11.6000: real time     11.6717
 Broyden mixing: mesh for mixing (old mesh)
   NGX =335   NGY = 51   NGZ = 21
  (NGX  =***   NGY  =216   NGZ  = 84)
  gives a total of 358785 points

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


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


 Maximum index for augmentation-charges          936 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.126
 Maximum number of real-space cells 1x 4x 8
 Maximum number of reciprocal cells12x 2x 1

    FEWALD:  cpu time      0.0025: real time      0.0025


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




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


    POTLOK:  cpu time      1.1305: real time      1.1377
    SETDIJ:  cpu time      0.0086: real time      0.0090
     EDDAV:  cpu time    115.3594: real time    116.2883
       DOS:  cpu time      0.0020: real time      0.0022
    CHARGE:  cpu time      4.2478: real time      4.2748
    MIXING:  cpu time      0.0412: real time      0.0415
    --------------------------------------------
      LOOP:  cpu time    120.7896: real time    121.7535

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.5235690E+03  (-0.1679182E+02)
 number of electron     239.9999999 magnetization 
 augmentation part        8.1903687 magnetization 

 Broyden mixing:
  rms(total) = 0.40721E+01    rms(broyden)= 0.40721E+01
  rms(prec ) = 0.41006E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -265643.20493818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       812.77127393
  PAW double counting   =      7574.13133027    -7616.59375470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3597.35303385
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -523.56897041 eV

  energy without entropy =     -523.56897041  energy(sigma->0) =     -523.56897041


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




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


    POTLOK:  cpu time      1.1427: real time      1.1489
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time    114.4288: real time    115.3752
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.2709: real time      4.2974
    MIXING:  cpu time      0.0419: real time      0.0421
    --------------------------------------------
      LOOP:  cpu time    119.8962: real time    120.8755

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) : 0.3635674E+02  (-0.7197141E+01)
 number of electron     239.9999998 magnetization 
 augmentation part        7.4382852 magnetization 

 Broyden mixing:
  rms(total) = 0.22200E+01    rms(broyden)= 0.22200E+01
  rms(prec ) = 0.22299E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4586
  1.4586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266025.60281084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       837.60297872
  PAW double counting   =     12011.22716842   -12058.34706215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3198.77265262
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -487.21222636 eV

  energy without entropy =     -487.21222636  energy(sigma->0) =     -487.21222636


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




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


    POTLOK:  cpu time      1.1260: real time      1.1324
    SETDIJ:  cpu time      0.0099: real time      0.0100
     EDDAV:  cpu time    116.3201: real time    117.3087
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.2405: real time      4.2675
    MIXING:  cpu time      0.0415: real time      0.0417
    --------------------------------------------
      LOOP:  cpu time    121.7386: real time    122.7608

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) : 0.7060887E+01  (-0.2368657E+01)
 number of electron     239.9999999 magnetization 
 augmentation part        7.3597320 magnetization 

 Broyden mixing:
  rms(total) = 0.97762E+00    rms(broyden)= 0.97762E+00
  rms(prec ) = 0.97991E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5276
  0.9928  2.0624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266226.21029634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       851.13289743
  PAW double counting   =     17251.77125276   -17301.58620049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3001.93914512
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -480.15133965 eV

  energy without entropy =     -480.15133965  energy(sigma->0) =     -480.15133965


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




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


    POTLOK:  cpu time      1.1248: real time      1.1309
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time    123.7246: real time    124.7111
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.2600: real time      4.2865
    MIXING:  cpu time      0.0432: real time      0.0433
    --------------------------------------------
      LOOP:  cpu time    129.1593: real time    130.1786

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) : 0.2113108E+00  (-0.3358681E+00)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1048496 magnetization 

 Broyden mixing:
  rms(total) = 0.30246E+00    rms(broyden)= 0.30246E+00
  rms(prec ) = 0.30372E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4754
  2.1209  0.8949  1.4105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266293.95973163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.01544629
  PAW double counting   =     20777.40723831   -20828.14315511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2937.93997882
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.94002884 eV

  energy without entropy =     -479.94002884  energy(sigma->0) =     -479.94002884


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




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


    POTLOK:  cpu time      1.1245: real time      1.1304
    SETDIJ:  cpu time      0.0087: real time      0.0087
     EDDAV:  cpu time    120.3656: real time    121.3751
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.2420: real time      4.2683
    MIXING:  cpu time      0.0424: real time      0.0426
    --------------------------------------------
      LOOP:  cpu time    125.7835: real time    126.8256

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) : 0.6086914E-01  (-0.3505117E-01)
 number of electron     239.9999999 magnetization 
 augmentation part        7.0917081 magnetization 

 Broyden mixing:
  rms(total) = 0.92983E-01    rms(broyden)= 0.92982E-01
  rms(prec ) = 0.93953E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4843
  2.2825  1.0318  1.0318  1.5911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266284.67935821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.47420641
  PAW double counting   =     21501.04921526   -21551.35194404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2947.05143124
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.87915970 eV

  energy without entropy =     -479.87915970  energy(sigma->0) =     -479.87915970


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




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


    POTLOK:  cpu time      1.1274: real time      1.1348
    SETDIJ:  cpu time      0.0081: real time      0.0081
     EDDAV:  cpu time    131.3935: real time    132.4803
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.2665: real time      4.2936
    MIXING:  cpu time      0.0461: real time      0.0463
    --------------------------------------------
      LOOP:  cpu time    136.8419: real time    137.9635

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) :-0.1141865E-02  (-0.4064845E-02)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1148239 magnetization 

 Broyden mixing:
  rms(total) = 0.37210E-01    rms(broyden)= 0.37210E-01
  rms(prec ) = 0.38729E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4314
  2.2386  1.5796  1.5796  0.8795  0.8795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266288.11672241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.58790217
  PAW double counting   =     21736.11751152   -21786.24312427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2943.90602069
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.88030157 eV

  energy without entropy =     -479.88030157  energy(sigma->0) =     -479.88030157


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




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


    POTLOK:  cpu time      1.1301: real time      1.1367
    SETDIJ:  cpu time      0.0082: real time      0.0082
     EDDAV:  cpu time    125.4861: real time    126.5706
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.2387: real time      4.2714
    MIXING:  cpu time      0.0448: real time      0.0451
    --------------------------------------------
      LOOP:  cpu time    130.9084: real time    132.0324

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) : 0.7974321E-03  (-0.3304991E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1101036 magnetization 

 Broyden mixing:
  rms(total) = 0.19987E-01    rms(broyden)= 0.19987E-01
  rms(prec ) = 0.22317E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5714
  2.6712  2.3071  1.4797  0.9329  0.9329  1.1045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266293.34510607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.75302183
  PAW double counting   =     21699.53607062   -21749.63132715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2938.87231547
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.87950414 eV

  energy without entropy =     -479.87950414  energy(sigma->0) =     -479.87950414


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




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


    POTLOK:  cpu time      1.1327: real time      1.1389
    SETDIJ:  cpu time      0.0083: real time      0.0083
     EDDAV:  cpu time    126.9858: real time    128.0878
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.2571: real time      4.2908
    MIXING:  cpu time      0.0469: real time      0.0473
    --------------------------------------------
      LOOP:  cpu time    132.4313: real time    133.5736

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) : 0.1672645E-02  (-0.1679001E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1084297 magnetization 

 Broyden mixing:
  rms(total) = 0.59362E-02    rms(broyden)= 0.59362E-02
  rms(prec ) = 0.10827E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5136
  2.6639  2.3258  1.4322  1.4322  0.9292  0.9292  0.8829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266300.02424636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.87090851
  PAW double counting   =     21687.04162105   -21737.07700946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2932.36925734
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.87783149 eV

  energy without entropy =     -479.87783149  energy(sigma->0) =     -479.87783149


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




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


    POTLOK:  cpu time      1.1374: real time      1.1452
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time    129.9654: real time    131.0381
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      4.2403: real time      4.2710
    MIXING:  cpu time      0.0459: real time      0.0462
    --------------------------------------------
      LOOP:  cpu time    135.4043: real time    136.5158

 eigenvalue-minimisations  :  3736
 total energy-change (2. order) : 0.6879453E-03  (-0.5065015E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1092969 magnetization 

 Broyden mixing:
  rms(total) = 0.51845E-02    rms(broyden)= 0.51845E-02
  rms(prec ) = 0.10132E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4616
  2.6992  2.3959  1.5820  1.5820  0.9239  0.9239  0.8882  0.6979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266302.79891620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.87251727
  PAW double counting   =     21685.11676386   -21735.15405102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2929.59360956
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.87714355 eV

  energy without entropy =     -479.87714355  energy(sigma->0) =     -479.87714355


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




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


    POTLOK:  cpu time      1.1313: real time      1.1426
    SETDIJ:  cpu time      0.0080: real time      0.0080
     EDDAV:  cpu time    128.5075: real time    129.5402
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.2579: real time      4.2855
    MIXING:  cpu time      0.0479: real time      0.0482
    --------------------------------------------
      LOOP:  cpu time    133.9530: real time    135.0249

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) : 0.1253851E-02  (-0.2161733E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1092885 magnetization 

 Broyden mixing:
  rms(total) = 0.40041E-02    rms(broyden)= 0.40041E-02
  rms(prec ) = 0.91216E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6542
  3.7649  2.5726  2.2749  1.3563  1.3563  0.9422  0.9422  0.8392  0.8392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266307.91962926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.89390988
  PAW double counting   =     21676.67461481   -21726.71665944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2924.48827780
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.87588970 eV

  energy without entropy =     -479.87588970  energy(sigma->0) =     -479.87588970


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




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


    POTLOK:  cpu time      1.1390: real time      1.1475
    SETDIJ:  cpu time      0.0092: real time      0.0092
     EDDAV:  cpu time    128.1723: real time    129.3203
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.2448: real time      4.2806
    MIXING:  cpu time      0.0480: real time      0.0483
    --------------------------------------------
      LOOP:  cpu time    133.6138: real time    134.8062

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) : 0.2742894E-02  (-0.1292085E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1086966 magnetization 

 Broyden mixing:
  rms(total) = 0.43321E-02    rms(broyden)= 0.43321E-02
  rms(prec ) = 0.83127E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7292
  4.6236  2.6022  2.3276  1.5672  1.5672  0.9306  0.9306  0.9328  0.9328  0.8772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266320.88839227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.94510626
  PAW double counting   =     21669.64274474   -21719.69571032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2911.55704732
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.87314680 eV

  energy without entropy =     -479.87314680  energy(sigma->0) =     -479.87314680


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




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


    POTLOK:  cpu time      1.1411: real time      1.1482
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time    126.4727: real time    127.5099
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.2647: real time      4.2919
    MIXING:  cpu time      0.0513: real time      0.0516
    --------------------------------------------
      LOOP:  cpu time    131.9362: real time    133.0080

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) : 0.2372324E-02  (-0.1427482E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1081885 magnetization 

 Broyden mixing:
  rms(total) = 0.30598E-02    rms(broyden)= 0.30598E-02
  rms(prec ) = 0.69469E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9291
  6.8349  2.7310  2.4117  2.0758  1.4666  1.0618  1.0618  0.9276  0.9276  0.8608
  0.8608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266331.84999378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.95597803
  PAW double counting   =     21674.63958226   -21724.68907385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2900.60741926
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.87077448 eV

  energy without entropy =     -479.87077448  energy(sigma->0) =     -479.87077448


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




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


    POTLOK:  cpu time      1.1389: real time      1.1453
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time    129.6212: real time    130.6896
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.2649: real time      4.2916
    MIXING:  cpu time      0.0506: real time      0.0510
    --------------------------------------------
      LOOP:  cpu time    135.0825: real time    136.1844

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) : 0.2062514E-02  (-0.9029215E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1084136 magnetization 

 Broyden mixing:
  rms(total) = 0.32488E-02    rms(broyden)= 0.32488E-02
  rms(prec ) = 0.64005E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9961
  7.3372  2.8089  2.4862  1.9544  1.9544  1.3927  1.3927  0.9528  0.9528  0.9554
  0.8829  0.8829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266342.13231126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.95054350
  PAW double counting   =     21679.37520894   -21729.41751607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2890.32478919
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86871196 eV

  energy without entropy =     -479.86871196  energy(sigma->0) =     -479.86871196


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




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


    POTLOK:  cpu time      1.1380: real time      1.1448
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time    136.5372: real time    137.6436
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.2691: real time      4.2955
    MIXING:  cpu time      0.0531: real time      0.0534
    --------------------------------------------
      LOOP:  cpu time    142.0042: real time    143.1440

 eigenvalue-minimisations  :  3976
 total energy-change (2. order) : 0.9535507E-03  (-0.2961621E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1081294 magnetization 

 Broyden mixing:
  rms(total) = 0.24454E-02    rms(broyden)= 0.24454E-02
  rms(prec ) = 0.54272E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2086
 10.1279  3.3191  2.5306  2.4291  2.0254  1.4801  1.1674  1.1674  0.9390  0.9390
  0.8587  0.8587  0.8697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266351.89224029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.96126685
  PAW double counting   =     21681.29655687   -21731.33799501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2880.57549896
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86775841 eV

  energy without entropy =     -479.86775841  energy(sigma->0) =     -479.86775841


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




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


    POTLOK:  cpu time      1.1339: real time      1.1397
    SETDIJ:  cpu time      0.0074: real time      0.0075
     EDDAV:  cpu time    143.9699: real time    145.1600
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.2327: real time      4.2601
    MIXING:  cpu time      0.0541: real time      0.0544
    --------------------------------------------
      LOOP:  cpu time    149.3985: real time    150.6221

 eigenvalue-minimisations  :  4200
 total energy-change (2. order) : 0.1372868E-02  (-0.5036868E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1080105 magnetization 

 Broyden mixing:
  rms(total) = 0.27573E-02    rms(broyden)= 0.27573E-02
  rms(prec ) = 0.48663E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1877
 10.8008  3.5887  2.5853  2.4104  1.6513  1.6513  1.2108  1.2108  0.9507  0.9507
  0.9417  0.9417  0.8666  0.8666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266364.52123716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.95917358
  PAW double counting   =     21679.40851026   -21729.44365304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2867.94933129
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86638554 eV

  energy without entropy =     -479.86638554  energy(sigma->0) =     -479.86638554


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




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


    POTLOK:  cpu time      1.1331: real time      1.1393
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time    140.8504: real time    141.9688
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.2527: real time      4.2786
    MIXING:  cpu time      0.0581: real time      0.0584
    --------------------------------------------
      LOOP:  cpu time    146.3009: real time    147.4518

 eigenvalue-minimisations  :  4064
 total energy-change (2. order) : 0.8705625E-03  (-0.9153670E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1082337 magnetization 

 Broyden mixing:
  rms(total) = 0.22850E-02    rms(broyden)= 0.22849E-02
  rms(prec ) = 0.38597E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4918
 13.3502  5.3627  2.7995  2.4265  2.2067  1.5340  1.5340  1.3951  1.1753  0.9435
  0.9435  0.9881  0.9881  0.8649  0.8649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266376.75710932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.95186217
  PAW double counting   =     21678.09054714   -21728.12437207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2855.70659501
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86551498 eV

  energy without entropy =     -479.86551498  energy(sigma->0) =     -479.86551498


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




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


    POTLOK:  cpu time      1.1311: real time      1.1375
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time    147.6428: real time    148.7976
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.2371: real time      4.2634
    MIXING:  cpu time      0.0592: real time      0.0595
    --------------------------------------------
      LOOP:  cpu time    153.0779: real time    154.2658

 eigenvalue-minimisations  :  4400
 total energy-change (2. order) : 0.8163529E-03  (-0.9587105E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1079815 magnetization 

 Broyden mixing:
  rms(total) = 0.17723E-02    rms(broyden)= 0.17723E-02
  rms(prec ) = 0.28412E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7349
 16.4263  6.5972  2.8065  2.4159  2.4159  1.9087  1.9087  1.3856  1.3856  1.1167
  0.9447  0.9447  0.8849  0.8849  0.8662  0.8662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266391.57484218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.97087361
  PAW double counting   =     21674.54345412   -21724.58455159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2840.89978470
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86469863 eV

  energy without entropy =     -479.86469863  energy(sigma->0) =     -479.86469863


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




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


    POTLOK:  cpu time      1.1308: real time      1.1375
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time    125.0072: real time    126.0228
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.2609: real time      4.2889
    MIXING:  cpu time      0.0620: real time      0.0625
    --------------------------------------------
      LOOP:  cpu time    130.4675: real time    131.5183

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) :-0.3339426E-03  (-0.3360783E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1076013 magnetization 

 Broyden mixing:
  rms(total) = 0.37335E-02    rms(broyden)= 0.37333E-02
  rms(prec ) = 0.42187E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5917
 16.5636  6.6488  2.8370  2.4191  2.4191  1.9050  1.9050  1.3923  1.3923  1.1193
  0.9460  0.9460  0.8898  0.8898  0.8647  0.8647  0.0566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266395.87799399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98440671
  PAW double counting   =     21675.28520856   -21725.32874678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2836.60805918
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86503257 eV

  energy without entropy =     -479.86503257  energy(sigma->0) =     -479.86503257


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




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


    POTLOK:  cpu time      1.1320: real time      1.1383
    SETDIJ:  cpu time      0.0066: real time      0.0067
     EDDAV:  cpu time    126.3939: real time    127.4104
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.2411: real time      4.2684
    MIXING:  cpu time      0.0625: real time      0.0629
    --------------------------------------------
      LOOP:  cpu time    131.8365: real time    132.8871

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.1137132E-03  (-0.4892359E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1076313 magnetization 

 Broyden mixing:
  rms(total) = 0.44324E-02    rms(broyden)= 0.44323E-02
  rms(prec ) = 0.48404E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5035
 16.9081  6.7485  2.9161  2.4792  2.3153  1.9045  1.9045  1.3823  1.3823  1.1211
  0.9481  0.9481  0.9101  0.9101  0.8528  0.8528  0.2899  0.2899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266396.34328720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98373976
  PAW double counting   =     21673.78666305   -21723.83011248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2836.14230153
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86514629 eV

  energy without entropy =     -479.86514629  energy(sigma->0) =     -479.86514629


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




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


    POTLOK:  cpu time      1.1334: real time      1.1392
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time    124.7150: real time    125.7728
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.2499: real time      4.2835
    MIXING:  cpu time      0.0664: real time      0.0669
    --------------------------------------------
      LOOP:  cpu time    130.1713: real time    131.2691

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) :-0.1117607E-04  (-0.1478070E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1077025 magnetization 

 Broyden mixing:
  rms(total) = 0.39505E-02    rms(broyden)= 0.39505E-02
  rms(prec ) = 0.43864E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4382
 17.1974  6.8646  2.9108  2.4809  2.3108  1.9246  1.9246  1.3731  1.3731  1.1141
  0.9471  0.9471  0.9130  0.9130  0.8499  0.8499  0.5786  0.5786  0.2751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266396.74753939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98301476
  PAW double counting   =     21672.91961798   -21722.96256227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2835.73784065
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86515746 eV

  energy without entropy =     -479.86515746  energy(sigma->0) =     -479.86515746


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




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


    POTLOK:  cpu time      1.1302: real time      1.1377
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time    124.2985: real time    125.3303
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.2378: real time      4.2645
    MIXING:  cpu time      0.0706: real time      0.0711
    --------------------------------------------
      LOOP:  cpu time    129.7440: real time    130.8105

 eigenvalue-minimisations  :  3528
 total energy-change (2. order) :-0.1785928E-03  (-0.9342985E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078662 magnetization 

 Broyden mixing:
  rms(total) = 0.17904E-02    rms(broyden)= 0.17904E-02
  rms(prec ) = 0.24946E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6791
 20.4010  7.5516  3.1746  3.1746  2.5840  1.9734  1.9734  1.2253  1.2253  1.4155
  1.4155  1.1105  0.9405  0.9405  0.9037  0.9037  0.8701  0.8701  0.4648  0.4648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266398.23941951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.97965175
  PAW double counting   =     21673.45186149   -21723.49361721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2834.24396469
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86533605 eV

  energy without entropy =     -479.86533605  energy(sigma->0) =     -479.86533605


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




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


    POTLOK:  cpu time      1.1315: real time      1.1378
    SETDIJ:  cpu time      0.0069: real time      0.0070
     EDDAV:  cpu time    125.6100: real time    126.6401
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.2646: real time      4.2912
    MIXING:  cpu time      0.0732: real time      0.0736
    --------------------------------------------
      LOOP:  cpu time    131.0866: real time    132.1501

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) :-0.3137452E-03  (-0.1883392E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1079161 magnetization 

 Broyden mixing:
  rms(total) = 0.34443E-02    rms(broyden)= 0.34443E-02
  rms(prec ) = 0.37783E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8218
 24.0955  7.9890  4.0274  3.3599  2.5594  2.2063  1.2081  1.2081  1.3567  1.3567
  1.3254  1.3254  0.8950  0.8950  0.9432  0.9432  0.9355  0.8173  0.6297  0.6297
  0.5504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266401.87028234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.97886299
  PAW double counting   =     21675.74267903   -21725.78329963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2830.61376195
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86564980 eV

  energy without entropy =     -479.86564980  energy(sigma->0) =     -479.86564980


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




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


    POTLOK:  cpu time      1.1311: real time      1.1368
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time    126.3448: real time    127.3701
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.2577: real time      4.2847
    MIXING:  cpu time      0.0742: real time      0.0746
    --------------------------------------------
      LOOP:  cpu time    131.8141: real time    132.8726

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.4672577E-04  (-0.4663975E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1080682 magnetization 

 Broyden mixing:
  rms(total) = 0.34596E-02    rms(broyden)= 0.34596E-02
  rms(prec ) = 0.37672E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7210
 24.1949  8.0099  4.2047  3.3216  2.5577  2.2010  1.1847  1.1847  1.3321  1.3321
  1.3370  1.3370  0.9485  0.9435  0.9435  0.8844  0.8844  0.8137  0.7205  0.7205
  0.4025  0.4025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266403.36990986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.97688628
  PAW double counting   =     21676.61946019   -21726.65915657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2829.11312867
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86569653 eV

  energy without entropy =     -479.86569653  energy(sigma->0) =     -479.86569653


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




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


    POTLOK:  cpu time      1.1300: real time      1.1365
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time    126.7628: real time    127.7613
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.2598: real time      4.2883
    MIXING:  cpu time      0.0772: real time      0.0777
    --------------------------------------------
      LOOP:  cpu time    132.2362: real time    133.2701

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.5578651E-04  (-0.7494672E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1080333 magnetization 

 Broyden mixing:
  rms(total) = 0.21334E-02    rms(broyden)= 0.21334E-02
  rms(prec ) = 0.25596E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8929
 27.2753  8.8051  4.6377  3.1033  2.5838  2.2222  1.2532  1.2532  1.5443  1.5443
  1.5052  1.5052  1.0273  1.0273  0.8904  0.8904  1.0126  0.9236  0.9236  0.8700
  0.6557  0.5413  0.5413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266404.05998634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.97848088
  PAW double counting   =     21676.87280504   -21726.91263129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2828.42457271
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86575231 eV

  energy without entropy =     -479.86575231  energy(sigma->0) =     -479.86575231


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




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


    POTLOK:  cpu time      1.1293: real time      1.1367
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time    125.1328: real time    126.1555
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.2398: real time      4.2672
    MIXING:  cpu time      0.0804: real time      0.0809
    --------------------------------------------
      LOOP:  cpu time    130.5886: real time    131.6467

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.1357427E-03  (-0.7064711E-06)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1079867 magnetization 

 Broyden mixing:
  rms(total) = 0.23169E-02    rms(broyden)= 0.23169E-02
  rms(prec ) = 0.26813E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1566
 33.5705  9.6907  5.4659  3.0049  2.5289  2.3038  1.3961  1.3961  1.5666  1.5666
  1.4091  1.4091  1.2151  1.2151  0.9314  0.9314  0.9483  0.9483  0.8527  0.8527
  0.8386  0.6541  0.5312  0.5312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266405.29156364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.97883844
  PAW double counting   =     21675.99869553   -21726.03820085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2827.19380965
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86588805 eV

  energy without entropy =     -479.86588805  energy(sigma->0) =     -479.86588805


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




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


    POTLOK:  cpu time      1.1318: real time      1.1378
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time    148.0629: real time    149.3350
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.4913: real time      4.5267
    MIXING:  cpu time      0.1398: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time    153.8330: real time    155.1471

 eigenvalue-minimisations  :  4384
 total energy-change (2. order) :-0.1677948E-03  (-0.4144983E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1077221 magnetization 

 Broyden mixing:
  rms(total) = 0.13041E-02    rms(broyden)= 0.13041E-02
  rms(prec ) = 0.17856E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1392
 35.3624  9.8389  5.6363  2.9461  2.5485  2.2631  1.6151  1.6151  1.5743  1.5743
  1.1478  1.1478  1.1939  1.1939  0.9355  0.9355  0.9521  0.9521  0.8577  0.8577
  0.8347  0.8347  0.5989  0.5314  0.5314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266407.15744069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98199897
  PAW double counting   =     21676.00065626   -21726.04055787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2825.33086462
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86605585 eV

  energy without entropy =     -479.86605585  energy(sigma->0) =     -479.86605585


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




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


    POTLOK:  cpu time      1.1353: real time      1.1464
    SETDIJ:  cpu time      0.0139: real time      0.0140
     EDDAV:  cpu time    143.1768: real time    144.3492
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.2550: real time      4.2884
    MIXING:  cpu time      0.0875: real time      0.0880
    --------------------------------------------
      LOOP:  cpu time    148.6689: real time    149.8865

 eigenvalue-minimisations  :  4200
 total energy-change (2. order) :-0.9631444E-04  (-0.1293742E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1077817 magnetization 

 Broyden mixing:
  rms(total) = 0.23084E-02    rms(broyden)= 0.23084E-02
  rms(prec ) = 0.25990E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0782
 35.5282 10.0639  5.6278  2.9512  2.4914  2.2136  2.2136  1.5244  1.5244  1.2476
  1.2476  0.9729  0.9729  1.3918  1.1354  1.1354  0.9514  0.9514  0.9005  0.8465
  0.8465  0.8484  0.6884  0.6884  0.5343  0.5343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266408.04861746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98304674
  PAW double counting   =     21676.44211434   -21726.48227550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2824.44057240
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86615216 eV

  energy without entropy =     -479.86615216  energy(sigma->0) =     -479.86615216


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




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


    POTLOK:  cpu time      1.1345: real time      1.1406
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time    126.0013: real time    127.0725
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.2592: real time      4.2914
    MIXING:  cpu time      0.0917: real time      0.0922
    --------------------------------------------
      LOOP:  cpu time    131.4939: real time    132.6039

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) :-0.6890825E-04  (-0.1965648E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1077112 magnetization 

 Broyden mixing:
  rms(total) = 0.28987E-02    rms(broyden)= 0.28987E-02
  rms(prec ) = 0.31258E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9800
 35.4842 10.0955  5.5821  2.9208  2.4629  2.1846  2.1846  1.4820  1.4820  1.1271
  1.1271  1.2787  1.2787  1.4052  1.1353  1.1353  0.9539  0.9539  0.8444  0.8444
  0.9084  0.8560  0.6739  0.6739  0.5329  0.5329  0.3184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266408.65465240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98344747
  PAW double counting   =     21676.38474811   -21726.42521576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2823.83470061
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86622107 eV

  energy without entropy =     -479.86622107  energy(sigma->0) =     -479.86622107


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




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


    POTLOK:  cpu time      1.1298: real time      1.1417
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time    118.8554: real time    120.0478
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.2479: real time      4.2746
    MIXING:  cpu time      0.0955: real time      0.0961
    --------------------------------------------
      LOOP:  cpu time    124.3356: real time    125.5671

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) :-0.3145623E-04  (-0.4540968E-06)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1077770 magnetization 

 Broyden mixing:
  rms(total) = 0.31127E-02    rms(broyden)= 0.31127E-02
  rms(prec ) = 0.33239E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0974
 36.9726 10.6848  6.1791  3.1411  2.3619  2.3619  2.6097  2.1923  2.1923  1.1949
  1.1949  1.3916  1.2804  1.2804  1.2018  0.8774  0.8774  0.9689  0.9689  0.8887
  0.8887  0.8765  0.8765  0.8439  0.6744  0.6744  0.5355  0.5355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266408.92061720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98244133
  PAW double counting   =     21676.22588604   -21726.26631753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2823.56779728
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86625253 eV

  energy without entropy =     -479.86625253  energy(sigma->0) =     -479.86625253


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




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


    POTLOK:  cpu time      1.1432: real time      1.1491
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time    124.4620: real time    125.4642
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.2560: real time      4.2848
    MIXING:  cpu time      0.1000: real time      0.1006
    --------------------------------------------
      LOOP:  cpu time    129.9675: real time    131.0049

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) :-0.2331459E-03  (-0.3668472E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1079537 magnetization 

 Broyden mixing:
  rms(total) = 0.44751E-02    rms(broyden)= 0.44751E-02
  rms(prec ) = 0.45787E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3274
 42.2031 12.5010  7.4434  4.0898  2.7645  2.4098  2.3092  1.8509  1.8509  1.1160
  1.1160  1.3189  1.3189  1.3256  1.3256  1.1511  1.1511  0.9619  0.9619  0.8599
  0.8599  0.8645  0.8488  0.8488  0.6968  0.6368  0.6368  0.5358  0.5358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266412.78081571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.97727457
  PAW double counting   =     21676.48975089   -21726.52909757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2819.70374997
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86648567 eV

  energy without entropy =     -479.86648567  energy(sigma->0) =     -479.86648567


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




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


    POTLOK:  cpu time      1.1450: real time      1.1509
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time    127.4875: real time    128.5451
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.2590: real time      4.2854
    MIXING:  cpu time      0.1023: real time      0.1028
    --------------------------------------------
      LOOP:  cpu time    133.0002: real time    134.0906

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) : 0.5682938E-04  (-0.2727401E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1080339 magnetization 

 Broyden mixing:
  rms(total) = 0.40888E-02    rms(broyden)= 0.40888E-02
  rms(prec ) = 0.41851E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2216
 42.2316 12.5085  7.4370  4.1311  2.7750  2.4058  2.3100  1.7904  1.7904  1.1131
  1.1131  1.2969  1.2969  1.3313  1.3313  1.2031  1.2031  0.9625  0.9625  0.8488
  0.8488  0.8656  0.8548  0.8548  0.6751  0.6216  0.6216  0.5363  0.5363  0.1903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266413.90202686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.97661052
  PAW double counting   =     21675.95336083   -21725.99307034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2818.58145510
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86642884 eV

  energy without entropy =     -479.86642884  energy(sigma->0) =     -479.86642884


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




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


    POTLOK:  cpu time      1.1424: real time      1.1485
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time    128.4677: real time    129.4715
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.2571: real time      4.2830
    MIXING:  cpu time      0.1090: real time      0.1096
    --------------------------------------------
      LOOP:  cpu time    133.9830: real time    135.0194

 eigenvalue-minimisations  :  3672
 total energy-change (2. order) : 0.4561858E-05  (-0.3162232E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1079474 magnetization 

 Broyden mixing:
  rms(total) = 0.28478E-02    rms(broyden)= 0.28478E-02
  rms(prec ) = 0.29668E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1755
 42.5535 12.6250  7.5520  4.2411  2.8491  2.4438  2.2582  1.7700  1.7700  1.2994
  1.2994  1.0074  1.0074  1.3932  1.3932  1.1879  1.1879  0.7047  0.7047  0.9617
  0.9617  0.8522  0.8522  0.9009  0.8345  0.8345  0.6643  0.6297  0.6297  0.5351
  0.5351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266413.96135037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.97754071
  PAW double counting   =     21675.80308231   -21725.84295021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2818.52289883
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86642428 eV

  energy without entropy =     -479.86642428  energy(sigma->0) =     -479.86642428


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




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


    POTLOK:  cpu time      1.1418: real time      1.1500
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time    142.3499: real time    143.5196
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.2446: real time      4.2715
    MIXING:  cpu time      0.1120: real time      0.1126
    --------------------------------------------
      LOOP:  cpu time    147.8549: real time    149.0603

 eigenvalue-minimisations  :  4168
 total energy-change (2. order) :-0.2500524E-04  (-0.1127106E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078715 magnetization 

 Broyden mixing:
  rms(total) = 0.25558E-02    rms(broyden)= 0.25558E-02
  rms(prec ) = 0.26773E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2304
 43.8757 13.1895  7.9657  4.4266  2.6605  2.6605  2.2327  1.6268  1.6268  1.8886
  1.6726  1.6726  1.2903  1.2903  1.4524  0.9306  0.9306  1.0834  1.0834  0.9594
  0.9594  0.9680  0.8586  0.8586  0.7176  0.7176  0.7310  0.7310  0.5355  0.5355
  0.6200  0.6200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266414.66656042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.97977857
  PAW double counting   =     21675.48425349   -21725.52444185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2817.81963120
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86644929 eV

  energy without entropy =     -479.86644929  energy(sigma->0) =     -479.86644929


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




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


    POTLOK:  cpu time      1.1446: real time      1.1507
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time    160.9849: real time    162.2580
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.2646: real time      4.2910
    MIXING:  cpu time      0.1175: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time    166.5188: real time    167.8251

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.3840731E-04  (-0.1005000E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1074899 magnetization 

 Broyden mixing:
  rms(total) = 0.23834E-02    rms(broyden)= 0.23834E-02
  rms(prec ) = 0.24879E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2320
 44.9234 13.8085  8.1878  4.5930  2.7195  2.6104  2.2277  1.7073  1.7073  1.7787
  1.7787  1.8446  1.2919  1.2919  1.4951  1.1284  1.1284  1.1258  1.0048  1.0048
  0.9096  0.9096  0.8715  0.8715  0.7892  0.7892  0.6522  0.6522  0.6473  0.6473
  0.5351  0.5351  0.4895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266416.28864560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98460977
  PAW double counting   =     21675.25320935   -21725.29441572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2816.20139760
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86648770 eV

  energy without entropy =     -479.86648770  energy(sigma->0) =     -479.86648770


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




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


    POTLOK:  cpu time      1.1339: real time      1.1402
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time    127.4302: real time    128.4730
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.2454: real time      4.2731
    MIXING:  cpu time      0.1249: real time      0.1255
    --------------------------------------------
      LOOP:  cpu time    132.9411: real time    134.0186

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) :-0.5059549E-04  (-0.1730559E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1075352 magnetization 

 Broyden mixing:
  rms(total) = 0.43645E-02    rms(broyden)= 0.43645E-02
  rms(prec ) = 0.44328E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1689
 45.0626 13.9967  8.2850  4.7649  2.9415  2.5415  2.2632  1.6394  1.6394  1.7593
  1.7593  1.3426  1.3426  1.5656  1.5656  1.2337  1.2337  1.1206  0.9878  0.9878
  0.7136  0.7136  0.8997  0.8997  0.8752  0.8752  0.7761  0.7761  0.6716  0.6716
  0.5351  0.5351  0.2976  0.4685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266417.16068635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98653491
  PAW double counting   =     21675.10890498   -21725.15015532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2815.33128862
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86653829 eV

  energy without entropy =     -479.86653829  energy(sigma->0) =     -479.86653829


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




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


    POTLOK:  cpu time      1.1347: real time      1.1407
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time    125.9821: real time    127.0407
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.2646: real time      4.2911
    MIXING:  cpu time      0.1268: real time      0.1279
    --------------------------------------------
      LOOP:  cpu time    131.5154: real time    132.6076

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) :-0.3575951E-05  (-0.1519739E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1075278 magnetization 

 Broyden mixing:
  rms(total) = 0.42486E-02    rms(broyden)= 0.42486E-02
  rms(prec ) = 0.43150E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0899
 45.1239 14.0274  8.3046  4.8099  2.9589  2.5407  2.2662  1.6320  1.6320  1.7385
  1.7385  1.3396  1.3396  1.6435  1.5290  1.2323  1.2323  0.1854  1.1224  0.9909
  0.9909  0.7108  0.7108  0.9048  0.9048  0.8720  0.8720  0.7766  0.7766  0.6769
  0.6769  0.5351  0.5351  0.4611  0.3554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266417.48296145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98651092
  PAW double counting   =     21674.96964735   -21725.01091314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2815.00897766
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86654187 eV

  energy without entropy =     -479.86654187  energy(sigma->0) =     -479.86654187


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




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


    POTLOK:  cpu time      1.1325: real time      1.1386
    SETDIJ:  cpu time      0.0074: real time      0.0074
     EDDAV:  cpu time     93.6608: real time     94.4059
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time     94.8011: real time     95.5522

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) :-0.3041023E-06  (-0.5999310E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1075278 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266417.49755159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98655647
  PAW double counting   =     21674.97517642   -21725.01642905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2814.99444654
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86654217 eV

  energy without entropy =     -479.86654217  energy(sigma->0) =     -479.86654217


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -58.9903       2 -59.0168       3 -58.9903       4 -59.0189       5 -59.0189
       6 -59.0127       7 -59.0127       8 -59.0157       9 -59.0100      10 -59.0157
      11 -59.0170      12 -59.0110      13 -59.0100      14 -59.0045      15 -59.0168
      16 -59.0157      17 -59.0110      18 -59.0097      19 -58.9973      20 -59.0157
      21 -59.0170      22 -59.0097      23 -58.9973      24 -59.0045      25 -42.6848
      26 -42.6839      27 -42.6836      28 -42.6864      29 -42.6838      30 -42.6859
      31 -42.6991      32 -42.6868      33 -42.6848      34 -42.6868      35 -42.7183
      36 -42.6800      37 -42.6845      38 -42.6800      39 -42.7183      40 -42.6859
      41 -42.6836      42 -42.6990      43 -42.6864      44 -42.6838      45 -42.6845
      46 -42.6839      47 -42.6991      48 -42.6990      49 -72.6068      50 -72.5997
      51 -72.5996      52 -72.6056      53 -72.6063      54 -72.6064      55 -72.5995
      56 -72.6068      57 -72.6056      58 -72.5996      59 -72.5997      60 -72.6063
      61 -72.6005      62 -72.5995      63 -72.6050      64 -72.6021      65 -72.6082
      66 -72.6064      67 -72.6068      68 -72.6082      69 -72.6021      70 -72.6050
      71 -72.6005      72 -72.6068
 
 
 
 E-fermi :  -6.9823     XC(G=0):  -2.8200     alpha+bet : -1.8613

 Fermi energy:        -6.9822672951

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.9129      2.00000
      2     -21.8939      2.00000
      3     -21.8677      2.00000
      4     -21.8348      2.00000
      5     -21.8055      2.00000
      6     -21.8053      2.00000
      7     -21.8026      2.00000
      8     -21.7938      2.00000
      9     -21.7920      2.00000
     10     -21.7788      2.00000
     11     -21.7785      2.00000
     12     -21.7716      2.00000
     13     -21.7596      2.00000
     14     -21.7582      2.00000
     15     -21.7495      2.00000
     16     -21.7410      2.00000
     17     -21.7409      2.00000
     18     -21.7372      2.00000
     19     -21.7323      2.00000
     20     -21.7180      2.00000
     21     -21.6980      2.00000
     22     -21.6818      2.00000
     23     -21.6681      2.00000
     24     -21.6612      2.00000
     25     -12.9251      2.00000
     26     -12.9180      2.00000
     27     -12.9131      2.00000
     28     -12.9114      2.00000
     29     -12.9086      2.00000
     30     -12.9030      2.00000
     31     -12.8971      2.00000
     32     -12.8935      2.00000
     33     -12.8900      2.00000
     34     -12.8814      2.00000
     35     -12.8763      2.00000
     36     -12.8742      2.00000
     37     -12.8704      2.00000
     38     -12.8693      2.00000
     39     -12.8630      2.00000
     40     -12.8619      2.00000
     41     -12.8573      2.00000
     42     -12.8563      2.00000
     43     -12.8529      2.00000
     44     -12.8521      2.00000
     45     -12.8471      2.00000
     46     -12.8466      2.00000
     47     -12.8443      2.00000
     48     -12.8439      2.00000
     49      -9.0085      2.00000
     50      -9.0085      2.00000
     51      -8.9733      2.00000
     52      -8.9733      2.00000
     53      -8.9686      2.00000
     54      -8.9662      2.00000
     55      -8.9553      2.00000
     56      -8.9367      2.00000
     57      -8.9296      2.00000
     58      -8.9277      2.00000
     59      -8.9152      2.00000
     60      -8.8988      2.00000
     61      -8.8954      2.00000
     62      -8.8935      2.00000
     63      -8.8896      2.00000
     64      -8.8882      2.00000
     65      -8.8844      2.00000
     66      -8.8645      2.00000
     67      -8.8584      2.00000
     68      -8.8471      2.00000
     69      -8.8150      2.00000
     70      -8.7790      2.00000
     71      -8.7442      2.00000
     72      -8.7205      2.00000
     73      -8.5044      2.00000
     74      -8.4949      2.00000
     75      -8.3882      2.00000
     76      -8.3736      2.00000
     77      -8.3730      2.00000
     78      -8.3508      2.00000
     79      -8.3465      2.00000
     80      -8.3410      2.00000
     81      -8.3226      2.00000
     82      -8.3191      2.00000
     83      -8.2668      2.00000
     84      -8.1970      2.00000
     85      -8.1424      2.00000
     86      -8.0897      2.00000
     87      -8.0841      2.00000
     88      -7.9837      2.00000
     89      -7.9737      2.00000
     90      -7.9555      2.00000
     91      -7.9142      2.00000
     92      -7.8977      2.00000
     93      -7.8326      2.00000
     94      -7.8199      2.00000
     95      -7.7457      2.00000
     96      -7.7030      2.00000
     97      -7.6928      2.00000
     98      -7.5898      2.00000
     99      -7.5862      2.00000
    100      -7.5655      2.00000
    101      -7.4995      2.00000
    102      -7.4881      2.00000
    103      -7.4299      2.00000
    104      -7.3984      2.00000
    105      -7.3896      2.00000
    106      -7.3843      2.00000
    107      -7.3534      2.00000
    108      -7.3281      2.00000
    109      -7.3280      2.00000
    110      -7.3007      2.00000
    111      -7.2695      2.00000
    112      -7.2576      2.00000
    113      -7.2475      2.00000
    114      -7.2342      2.00000
    115      -7.2233      2.00000
    116      -7.1996      2.00000
    117      -7.1676      2.00000
    118      -7.1670      2.00000
    119      -7.1624      2.00000
    120      -7.1384      2.00000
    121       0.0367      0.00000
    122       0.0449      0.00000
    123       0.1532      0.00000
    124       0.1568      0.00000
    125       0.1695      0.00000
    126       0.1953      0.00000
    127       0.2061      0.00000
    128       0.2122      0.00000
    129       0.2185      0.00000
    130       0.2498      0.00000
    131       0.2745      0.00000
    132       0.3108      0.00000
    133       0.3742      0.00000
    134       0.4261      0.00000
    135       0.4369      0.00000
    136       0.5645      0.00000
    137       0.6185      0.00000
    138       0.6400      0.00000
    139       0.6491      0.00000
    140       0.6718      0.00000
    141       0.7272      0.00000
    142       0.7301      0.00000
    143       0.8104      0.00000
    144       0.8568      0.00000
    145       0.9104      0.00000
    146       0.9934      0.00000
    147       1.0904      0.00000
    148       1.1337      0.00000
    149       1.1471      0.00000
    150       1.2118      0.00000
    151       1.2241      0.00000
    152       1.2311      0.00000
    153       1.2398      0.00000
    154       1.2821      0.00000
    155       1.3371      0.00000
    156       1.3547      0.00000
    157       1.3976      0.00000
    158       1.4168      0.00000
    159       1.4905      0.00000
    160       1.5020      0.00000

 k-point     2 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.9074      2.00000
      2     -21.8888      2.00000
      3     -21.8632      2.00000
      4     -21.8374      2.00000
      5     -21.8307      2.00000
      6     -21.8229      2.00000
      7     -21.8040      2.00000
      8     -21.7991      2.00000
      9     -21.7815      2.00000
     10     -21.7767      2.00000
     11     -21.7715      2.00000
     12     -21.7664      2.00000
     13     -21.7608      2.00000
     14     -21.7547      2.00000
     15     -21.7522      2.00000
     16     -21.7426      2.00000
     17     -21.7378      2.00000
     18     -21.7236      2.00000
     19     -21.7215      2.00000
     20     -21.7152      2.00000
     21     -21.7014      2.00000
     22     -21.6859      2.00000
     23     -21.6724      2.00000
     24     -21.6655      2.00000
     25     -12.9252      2.00000
     26     -12.9198      2.00000
     27     -12.9171      2.00000
     28     -12.9097      2.00000
     29     -12.9064      2.00000
     30     -12.9025      2.00000
     31     -12.8943      2.00000
     32     -12.8931      2.00000
     33     -12.8906      2.00000
     34     -12.8801      2.00000
     35     -12.8764      2.00000
     36     -12.8748      2.00000
     37     -12.8730      2.00000
     38     -12.8698      2.00000
     39     -12.8658      2.00000
     40     -12.8602      2.00000
     41     -12.8597      2.00000
     42     -12.8572      2.00000
     43     -12.8532      2.00000
     44     -12.8528      2.00000
     45     -12.8495      2.00000
     46     -12.8471      2.00000
     47     -12.8390      2.00000
     48     -12.8389      2.00000
     49      -9.0420      2.00000
     50      -9.0035      2.00000
     51      -8.9921      2.00000
     52      -8.9710      2.00000
     53      -8.9660      2.00000
     54      -8.9599      2.00000
     55      -8.9550      2.00000
     56      -8.9450      2.00000
     57      -8.9269      2.00000
     58      -8.9208      2.00000
     59      -8.9165      2.00000
     60      -8.9070      2.00000
     61      -8.8877      2.00000
     62      -8.8862      2.00000
     63      -8.8810      2.00000
     64      -8.8747      2.00000
     65      -8.8672      2.00000
     66      -8.8607      2.00000
     67      -8.8478      2.00000
     68      -8.8361      2.00000
     69      -8.8178      2.00000
     70      -8.7876      2.00000
     71      -8.7563      2.00000
     72      -8.7338      2.00000
     73      -8.5541      2.00000
     74      -8.5297      2.00000
     75      -8.4637      2.00000
     76      -8.4245      2.00000
     77      -8.3817      2.00000
     78      -8.3769      2.00000
     79      -8.3468      2.00000
     80      -8.3087      2.00000
     81      -8.2732      2.00000
     82      -8.2380      2.00000
     83      -8.1835      2.00000
     84      -8.1557      2.00000
     85      -8.1356      2.00000
     86      -8.0650      2.00000
     87      -8.0484      2.00000
     88      -7.9944      2.00000
     89      -7.9659      2.00000
     90      -7.9423      2.00000
     91      -7.9273      2.00000
     92      -7.8850      2.00000
     93      -7.8442      2.00000
     94      -7.8050      2.00000
     95      -7.7432      2.00000
     96      -7.7062      2.00000
     97      -7.6770      2.00000
     98      -7.6108      2.00000
     99      -7.6089      2.00000
    100      -7.5524      2.00000
    101      -7.5466      2.00000
    102      -7.5042      2.00000
    103      -7.4899      2.00000
    104      -7.4522      2.00000
    105      -7.4193      2.00000
    106      -7.3873      2.00000
    107      -7.3759      2.00000
    108      -7.3451      2.00000
    109      -7.3112      2.00000
    110      -7.2678      2.00000
    111      -7.2662      2.00000
    112      -7.2493      2.00000
    113      -7.2382      2.00000
    114      -7.2183      2.00000
    115      -7.1939      2.00000
    116      -7.1724      2.00000
    117      -7.1709      2.00000
    118      -7.1613      2.00000
    119      -7.1563      2.00000
    120      -7.1474      2.00000
    121      -0.0289      0.00000
    122      -0.0044      0.00000
    123       0.0657      0.00000
    124       0.1258      0.00000
    125       0.1330      0.00000
    126       0.1622      0.00000
    127       0.2202      0.00000
    128       0.2475      0.00000
    129       0.2605      0.00000
    130       0.3236      0.00000
    131       0.3604      0.00000
    132       0.3704      0.00000
    133       0.4007      0.00000
    134       0.4396      0.00000
    135       0.4797      0.00000
    136       0.5659      0.00000
    137       0.5872      0.00000
    138       0.6234      0.00000
    139       0.6445      0.00000
    140       0.6918      0.00000
    141       0.7232      0.00000
    142       0.7779      0.00000
    143       0.8550      0.00000
    144       0.8998      0.00000
    145       0.9705      0.00000
    146       1.0235      0.00000
    147       1.0358      0.00000
    148       1.0826      0.00000
    149       1.1119      0.00000
    150       1.1644      0.00000
    151       1.1906      0.00000
    152       1.2354      0.00000
    153       1.2722      0.00000
    154       1.2842      0.00000
    155       1.2908      0.00000
    156       1.3474      0.00000
    157       1.3918      0.00000
    158       1.4079      0.00000
    159       1.4522      0.00000
    160       1.4988      0.00000

 k-point     3 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -21.8916      2.00000
      2     -21.8742      2.00000
      3     -21.8669      2.00000
      4     -21.8534      2.00000
      5     -21.8475      2.00000
      6     -21.8303      2.00000
      7     -21.8185      2.00000
      8     -21.8023      2.00000
      9     -21.7911      2.00000
     10     -21.7753      2.00000
     11     -21.7679      2.00000
     12     -21.7606      2.00000
     13     -21.7584      2.00000
     14     -21.7499      2.00000
     15     -21.7447      2.00000
     16     -21.7373      2.00000
     17     -21.7266      2.00000
     18     -21.7182      2.00000
     19     -21.7112      2.00000
     20     -21.7026      2.00000
     21     -21.6976      2.00000
     22     -21.6951      2.00000
     23     -21.6845      2.00000
     24     -21.6776      2.00000
     25     -12.9250      2.00000
     26     -12.9235      2.00000
     27     -12.9165      2.00000
     28     -12.9128      2.00000
     29     -12.9063      2.00000
     30     -12.8989      2.00000
     31     -12.8929      2.00000
     32     -12.8904      2.00000
     33     -12.8862      2.00000
     34     -12.8814      2.00000
     35     -12.8801      2.00000
     36     -12.8745      2.00000
     37     -12.8731      2.00000
     38     -12.8715      2.00000
     39     -12.8704      2.00000
     40     -12.8615      2.00000
     41     -12.8604      2.00000
     42     -12.8581      2.00000
     43     -12.8547      2.00000
     44     -12.8534      2.00000
     45     -12.8508      2.00000
     46     -12.8433      2.00000
     47     -12.8357      2.00000
     48     -12.8338      2.00000
     49      -9.0494      2.00000
     50      -9.0287      2.00000
     51      -9.0099      2.00000
     52      -8.9936      2.00000
     53      -8.9696      2.00000
     54      -8.9643      2.00000
     55      -8.9536      2.00000
     56      -8.9471      2.00000
     57      -8.9239      2.00000
     58      -8.9153      2.00000
     59      -8.9111      2.00000
     60      -8.8848      2.00000
     61      -8.8833      2.00000
     62      -8.8797      2.00000
     63      -8.8710      2.00000
     64      -8.8464      2.00000
     65      -8.8442      2.00000
     66      -8.8393      2.00000
     67      -8.8321      2.00000
     68      -8.8192      2.00000
     69      -8.8100      2.00000
     70      -8.8025      2.00000
     71      -8.7847      2.00000
     72      -8.7698      2.00000
     73      -8.6258      2.00000
     74      -8.5811      2.00000
     75      -8.5440      2.00000
     76      -8.4332      2.00000
     77      -8.4016      2.00000
     78      -8.3448      2.00000
     79      -8.3101      2.00000
     80      -8.3010      2.00000
     81      -8.2238      2.00000
     82      -8.2095      2.00000
     83      -8.1853      2.00000
     84      -8.1604      2.00000
     85      -8.0712      2.00000
     86      -8.0515      2.00000
     87      -7.9385      2.00000
     88      -7.9340      2.00000
     89      -7.9180      2.00000
     90      -7.9156      2.00000
     91      -7.8974      2.00000
     92      -7.8657      2.00000
     93      -7.8085      2.00000
     94      -7.7904      2.00000
     95      -7.7478      2.00000
     96      -7.7406      2.00000
     97      -7.7191      2.00000
     98      -7.6818      2.00000
     99      -7.6634      2.00000
    100      -7.6310      2.00000
    101      -7.5983      2.00000
    102      -7.5431      2.00000
    103      -7.5223      2.00000
    104      -7.4534      2.00000
    105      -7.4466      2.00000
    106      -7.4342      2.00000
    107      -7.3583      2.00000
    108      -7.3531      2.00000
    109      -7.3001      2.00000
    110      -7.2798      2.00000
    111      -7.2665      2.00000
    112      -7.2338      2.00000
    113      -7.2149      2.00000
    114      -7.1804      2.00000
    115      -7.1780      2.00000
    116      -7.1767      2.00000
    117      -7.1601      2.00000
    118      -7.1565      2.00000
    119      -7.1440      2.00000
    120      -7.1377      2.00000
    121      -0.0891      0.00000
    122      -0.0657      0.00000
    123      -0.0135      0.00000
    124       0.0923      0.00000
    125       0.0987      0.00000
    126       0.2138      0.00000
    127       0.2295      0.00000
    128       0.2640      0.00000
    129       0.2929      0.00000
    130       0.3206      0.00000
    131       0.3382      0.00000
    132       0.3769      0.00000
    133       0.4260      0.00000
    134       0.5108      0.00000
    135       0.5846      0.00000
    136       0.6199      0.00000
    137       0.6451      0.00000
    138       0.6845      0.00000
    139       0.7139      0.00000
    140       0.7375      0.00000
    141       0.7788      0.00000
    142       0.8363      0.00000
    143       0.8607      0.00000
    144       0.8729      0.00000
    145       0.9106      0.00000
    146       0.9460      0.00000
    147       0.9903      0.00000
    148       1.0234      0.00000
    149       1.0839      0.00000
    150       1.1326      0.00000
    151       1.1432      0.00000
    152       1.2699      0.00000
    153       1.2908      0.00000
    154       1.3225      0.00000
    155       1.3322      0.00000
    156       1.3738      0.00000
    157       1.4386      0.00000
    158       1.4524      0.00000
    159       1.5366      0.00000
    160       1.5583      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.8718      2.00000
      2     -21.8551      2.00000
      3     -21.8326      2.00000
      4     -21.8041      2.00000
      5     -21.7813      2.00000
      6     -21.7812      2.00000
      7     -21.7769      2.00000
      8     -21.7716      2.00000
      9     -21.7694      2.00000
     10     -21.7593      2.00000
     11     -21.7575      2.00000
     12     -21.7514      2.00000
     13     -21.7429      2.00000
     14     -21.7404      2.00000
     15     -21.7339      2.00000
     16     -21.7270      2.00000
     17     -21.7256      2.00000
     18     -21.7243      2.00000
     19     -21.7186      2.00000
     20     -21.7074      2.00000
     21     -21.6921      2.00000
     22     -21.6805      2.00000
     23     -21.6706      2.00000
     24     -21.6663      2.00000
     25     -13.1770      2.00000
     26     -13.1768      2.00000
     27     -13.1682      2.00000
     28     -13.1649      2.00000
     29     -13.1637      2.00000
     30     -13.1618      2.00000
     31     -13.1539      2.00000
     32     -13.1497      2.00000
     33     -13.1487      2.00000
     34     -13.1480      2.00000
     35     -13.1410      2.00000
     36     -13.1408      2.00000
     37     -13.1354      2.00000
     38     -13.1337      2.00000
     39     -13.1301      2.00000
     40     -13.1287      2.00000
     41     -13.1188      2.00000
     42     -13.1182      2.00000
     43     -13.1168      2.00000
     44     -13.1164      2.00000
     45     -13.1093      2.00000
     46     -13.1092      2.00000
     47     -13.1073      2.00000
     48     -13.1072      2.00000
     49      -8.5923      2.00000
     50      -8.5922      2.00000
     51      -8.5620      2.00000
     52      -8.5612      2.00000
     53      -8.5274      2.00000
     54      -8.5267      2.00000
     55      -8.5207      2.00000
     56      -8.5206      2.00000
     57      -8.5125      2.00000
     58      -8.5115      2.00000
     59      -8.5096      2.00000
     60      -8.5085      2.00000
     61      -8.5062      2.00000
     62      -8.5055      2.00000
     63      -8.4938      2.00000
     64      -8.4885      2.00000
     65      -8.4659      2.00000
     66      -8.4544      2.00000
     67      -8.4529      2.00000
     68      -8.4366      2.00000
     69      -8.4094      2.00000
     70      -8.3899      2.00000
     71      -8.3536      2.00000
     72      -8.3283      2.00000
     73      -8.3126      2.00000
     74      -8.3116      2.00000
     75      -8.2518      2.00000
     76      -8.2237      2.00000
     77      -8.2224      2.00000
     78      -8.2149      2.00000
     79      -8.1988      2.00000
     80      -8.1811      2.00000
     81      -8.1564      2.00000
     82      -8.1563      2.00000
     83      -8.0983      2.00000
     84      -8.0393      2.00000
     85      -8.0038      2.00000
     86      -7.9538      2.00000
     87      -7.9502      2.00000
     88      -7.8830      2.00000
     89      -7.8684      2.00000
     90      -7.8473      2.00000
     91      -7.8148      2.00000
     92      -7.8084      2.00000
     93      -7.7452      2.00000
     94      -7.7363      2.00000
     95      -7.6880      2.00000
     96      -7.6366      2.00000
     97      -7.6356      2.00000
     98      -7.5549      2.00000
     99      -7.5535      2.00000
    100      -7.5431      2.00000
    101      -7.4830      2.00000
    102      -7.4748      2.00000
    103      -7.4338      2.00000
    104      -7.4243      2.00000
    105      -7.4075      2.00000
    106      -7.4074      2.00000
    107      -7.3927      2.00000
    108      -7.3798      2.00000
    109      -7.3608      2.00000
    110      -7.3508      2.00000
    111      -7.3344      2.00000
    112      -7.3225      2.00000
    113      -7.3112      2.00000
    114      -7.3032      2.00000
    115      -7.2726      2.00000
    116      -7.2634      2.00000
    117      -7.2594      2.00000
    118      -7.2574      2.00000
    119      -7.2451      2.00000
    120      -7.2272      2.00000
    121      -0.1425      0.00000
    122      -0.1411      0.00000
    123      -0.1093      0.00000
    124      -0.1043      0.00000
    125      -0.0553      0.00000
    126      -0.0471      0.00000
    127      -0.0422      0.00000
    128      -0.0189      0.00000
    129       0.0526      0.00000
    130       0.0586      0.00000
    131       0.0817      0.00000
    132       0.0974      0.00000
    133       0.1004      0.00000
    134       0.1149      0.00000
    135       0.1470      0.00000
    136       0.2022      0.00000
    137       0.2446      0.00000
    138       0.2561      0.00000
    139       0.3014      0.00000
    140       0.3295      0.00000
    141       0.3390      0.00000
    142       0.3797      0.00000
    143       0.4280      0.00000
    144       0.4505      0.00000
    145       0.4820      0.00000
    146       0.5687      0.00000
    147       0.6403      0.00000
    148       0.7222      0.00000
    149       0.7576      0.00000
    150       0.8021      0.00000
    151       0.8093      0.00000
    152       0.8095      0.00000
    153       0.8472      0.00000
    154       0.8862      0.00000
    155       0.9064      0.00000
    156       0.9083      0.00000
    157       0.9775      0.00000
    158       1.0290      0.00000
    159       1.0486      0.00000
    160       1.0528      0.00000

 k-point     5 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -21.8671      2.00000
      2     -21.8508      2.00000
      3     -21.8288      2.00000
      4     -21.8082      2.00000
      5     -21.8008      2.00000
      6     -21.7956      2.00000
      7     -21.7796      2.00000
      8     -21.7737      2.00000
      9     -21.7603      2.00000
     10     -21.7568      2.00000
     11     -21.7510      2.00000
     12     -21.7479      2.00000
     13     -21.7428      2.00000
     14     -21.7383      2.00000
     15     -21.7358      2.00000
     16     -21.7269      2.00000
     17     -21.7249      2.00000
     18     -21.7128      2.00000
     19     -21.7111      2.00000
     20     -21.7064      2.00000
     21     -21.6949      2.00000
     22     -21.6838      2.00000
     23     -21.6740      2.00000
     24     -21.6695      2.00000
     25     -13.1782      2.00000
     26     -13.1723      2.00000
     27     -13.1694      2.00000
     28     -13.1659      2.00000
     29     -13.1631      2.00000
     30     -13.1605      2.00000
     31     -13.1537      2.00000
     32     -13.1507      2.00000
     33     -13.1503      2.00000
     34     -13.1479      2.00000
     35     -13.1422      2.00000
     36     -13.1405      2.00000
     37     -13.1371      2.00000
     38     -13.1330      2.00000
     39     -13.1318      2.00000
     40     -13.1258      2.00000
     41     -13.1238      2.00000
     42     -13.1230      2.00000
     43     -13.1181      2.00000
     44     -13.1153      2.00000
     45     -13.1127      2.00000
     46     -13.1101      2.00000
     47     -13.1000      2.00000
     48     -13.0997      2.00000
     49      -8.6192      2.00000
     50      -8.5860      2.00000
     51      -8.5551      2.00000
     52      -8.5481      2.00000
     53      -8.5440      2.00000
     54      -8.5344      2.00000
     55      -8.5280      2.00000
     56      -8.5265      2.00000
     57      -8.5176      2.00000
     58      -8.5153      2.00000
     59      -8.5127      2.00000
     60      -8.5117      2.00000
     61      -8.4963      2.00000
     62      -8.4937      2.00000
     63      -8.4922      2.00000
     64      -8.4762      2.00000
     65      -8.4725      2.00000
     66      -8.4653      2.00000
     67      -8.4477      2.00000
     68      -8.4385      2.00000
     69      -8.4089      2.00000
     70      -8.3903      2.00000
     71      -8.3675      2.00000
     72      -8.3396      2.00000
     73      -8.3385      2.00000
     74      -8.3242      2.00000
     75      -8.2783      2.00000
     76      -8.2667      2.00000
     77      -8.2133      2.00000
     78      -8.2036      2.00000
     79      -8.1916      2.00000
     80      -8.1594      2.00000
     81      -8.1288      2.00000
     82      -8.0957      2.00000
     83      -8.0545      2.00000
     84      -8.0119      2.00000
     85      -8.0008      2.00000
     86      -7.9384      2.00000
     87      -7.9231      2.00000
     88      -7.8911      2.00000
     89      -7.8669      2.00000
     90      -7.8340      2.00000
     91      -7.8250      2.00000
     92      -7.7961      2.00000
     93      -7.7556      2.00000
     94      -7.7264      2.00000
     95      -7.6840      2.00000
     96      -7.6430      2.00000
     97      -7.6243      2.00000
     98      -7.5767      2.00000
     99      -7.5689      2.00000
    100      -7.5324      2.00000
    101      -7.5270      2.00000
    102      -7.5009      2.00000
    103      -7.4785      2.00000
    104      -7.4590      2.00000
    105      -7.4340      2.00000
    106      -7.4069      2.00000
    107      -7.3988      2.00000
    108      -7.3688      2.00000
    109      -7.3446      2.00000
    110      -7.3252      2.00000
    111      -7.3179      2.00000
    112      -7.3108      2.00000
    113      -7.3050      2.00000
    114      -7.2929      2.00000
    115      -7.2746      2.00000
    116      -7.2652      2.00000
    117      -7.2555      2.00000
    118      -7.2539      2.00000
    119      -7.2428      2.00000
    120      -7.2304      2.00000
    121      -0.1920      0.00000
    122      -0.1860      0.00000
    123      -0.1159      0.00000
    124      -0.0901      0.00000
    125      -0.0705      0.00000
    126      -0.0224      0.00000
    127      -0.0063      0.00000
    128       0.0033      0.00000
    129       0.0497      0.00000
    130       0.0674      0.00000
    131       0.0692      0.00000
    132       0.0905      0.00000
    133       0.0934      0.00000
    134       0.1235      0.00000
    135       0.1602      0.00000
    136       0.1701      0.00000
    137       0.2265      0.00000
    138       0.2552      0.00000
    139       0.3156      0.00000
    140       0.3419      0.00000
    141       0.4070      0.00000
    142       0.4381      0.00000
    143       0.4647      0.00000
    144       0.4975      0.00000
    145       0.5070      0.00000
    146       0.5863      0.00000
    147       0.6143      0.00000
    148       0.6348      0.00000
    149       0.6849      0.00000
    150       0.7121      0.00000
    151       0.7534      0.00000
    152       0.7842      0.00000
    153       0.8503      0.00000
    154       0.8756      0.00000
    155       0.9698      0.00000
    156       0.9784      0.00000
    157       0.9942      0.00000
    158       1.0233      0.00000
    159       1.0326      0.00000
    160       1.0996      0.00000

 k-point     6 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -21.8538      2.00000
      2     -21.8386      2.00000
      3     -21.8330      2.00000
      4     -21.8211      2.00000
      5     -21.8158      2.00000
      6     -21.8013      2.00000
      7     -21.7906      2.00000
      8     -21.7772      2.00000
      9     -21.7672      2.00000
     10     -21.7543      2.00000
     11     -21.7476      2.00000
     12     -21.7420      2.00000
     13     -21.7408      2.00000
     14     -21.7340      2.00000
     15     -21.7292      2.00000
     16     -21.7239      2.00000
     17     -21.7159      2.00000
     18     -21.7083      2.00000
     19     -21.7037      2.00000
     20     -21.6966      2.00000
     21     -21.6935      2.00000
     22     -21.6914      2.00000
     23     -21.6832      2.00000
     24     -21.6787      2.00000
     25     -13.1763      2.00000
     26     -13.1727      2.00000
     27     -13.1667      2.00000
     28     -13.1648      2.00000
     29     -13.1637      2.00000
     30     -13.1583      2.00000
     31     -13.1560      2.00000
     32     -13.1529      2.00000
     33     -13.1511      2.00000
     34     -13.1473      2.00000
     35     -13.1450      2.00000
     36     -13.1399      2.00000
     37     -13.1382      2.00000
     38     -13.1359      2.00000
     39     -13.1300      2.00000
     40     -13.1276      2.00000
     41     -13.1262      2.00000
     42     -13.1237      2.00000
     43     -13.1226      2.00000
     44     -13.1210      2.00000
     45     -13.1094      2.00000
     46     -13.1059      2.00000
     47     -13.0952      2.00000
     48     -13.0943      2.00000
     49      -8.6222      2.00000
     50      -8.5949      2.00000
     51      -8.5861      2.00000
     52      -8.5574      2.00000
     53      -8.5439      2.00000
     54      -8.5394      2.00000
     55      -8.5308      2.00000
     56      -8.5290      2.00000
     57      -8.5230      2.00000
     58      -8.5199      2.00000
     59      -8.5188      2.00000
     60      -8.5080      2.00000
     61      -8.5024      2.00000
     62      -8.4993      2.00000
     63      -8.4869      2.00000
     64      -8.4749      2.00000
     65      -8.4648      2.00000
     66      -8.4455      2.00000
     67      -8.4369      2.00000
     68      -8.4249      2.00000
     69      -8.4113      2.00000
     70      -8.3981      2.00000
     71      -8.3864      2.00000
     72      -8.3739      2.00000
     73      -8.3645      2.00000
     74      -8.3297      2.00000
     75      -8.3246      2.00000
     76      -8.2524      2.00000
     77      -8.2086      2.00000
     78      -8.2004      2.00000
     79      -8.1648      2.00000
     80      -8.1491      2.00000
     81      -8.0823      2.00000
     82      -8.0670      2.00000
     83      -8.0453      2.00000
     84      -8.0188      2.00000
     85      -7.9518      2.00000
     86      -7.9289      2.00000
     87      -7.8436      2.00000
     88      -7.8409      2.00000
     89      -7.8258      2.00000
     90      -7.8192      2.00000
     91      -7.8087      2.00000
     92      -7.7780      2.00000
     93      -7.7345      2.00000
     94      -7.7174      2.00000
     95      -7.6853      2.00000
     96      -7.6808      2.00000
     97      -7.6673      2.00000
     98      -7.6316      2.00000
     99      -7.6178      2.00000
    100      -7.5906      2.00000
    101      -7.5695      2.00000
    102      -7.5183      2.00000
    103      -7.5074      2.00000
    104      -7.4512      2.00000
    105      -7.4475      2.00000
    106      -7.4358      2.00000
    107      -7.3908      2.00000
    108      -7.3665      2.00000
    109      -7.3362      2.00000
    110      -7.3266      2.00000
    111      -7.3111      2.00000
    112      -7.3091      2.00000
    113      -7.2748      2.00000
    114      -7.2695      2.00000
    115      -7.2606      2.00000
    116      -7.2593      2.00000
    117      -7.2542      2.00000
    118      -7.2506      2.00000
    119      -7.2489      2.00000
    120      -7.2380      2.00000
    121      -0.2282      0.00000
    122      -0.2181      0.00000
    123      -0.1588      0.00000
    124      -0.1099      0.00000
    125      -0.0659      0.00000
    126       0.0042      0.00000
    127       0.0109      0.00000
    128       0.0442      0.00000
    129       0.0509      0.00000
    130       0.0585      0.00000
    131       0.0644      0.00000
    132       0.0739      0.00000
    133       0.0826      0.00000
    134       0.1111      0.00000
    135       0.1641      0.00000
    136       0.2076      0.00000
    137       0.2593      0.00000
    138       0.3065      0.00000
    139       0.3365      0.00000
    140       0.3882      0.00000
    141       0.4037      0.00000
    142       0.4598      0.00000
    143       0.4910      0.00000
    144       0.5105      0.00000
    145       0.5546      0.00000
    146       0.5621      0.00000
    147       0.5767      0.00000
    148       0.6216      0.00000
    149       0.6564      0.00000
    150       0.6898      0.00000
    151       0.7094      0.00000
    152       0.7836      0.00000
    153       0.8343      0.00000
    154       0.8463      0.00000
    155       0.8827      0.00000
    156       0.9630      0.00000
    157       1.0160      0.00000
    158       1.0639      0.00000
    159       1.0840      0.00000
    160       1.1285      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.7795      2.00000
      2     -21.7693      2.00000
      3     -21.7568      2.00000
      4     -21.7409      2.00000
      5     -21.7375      2.00000
      6     -21.7372      2.00000
      7     -21.7319      2.00000
      8     -21.7310      2.00000
      9     -21.7259      2.00000
     10     -21.7250      2.00000
     11     -21.7236      2.00000
     12     -21.7172      2.00000
     13     -21.7151      2.00000
     14     -21.7141      2.00000
     15     -21.7090      2.00000
     16     -21.7084      2.00000
     17     -21.7080      2.00000
     18     -21.7040      2.00000
     19     -21.7008      2.00000
     20     -21.7006      2.00000
     21     -21.6987      2.00000
     22     -21.6985      2.00000
     23     -21.6909      2.00000
     24     -21.6909      2.00000
     25     -13.5348      2.00000
     26     -13.5348      2.00000
     27     -13.5203      2.00000
     28     -13.5203      2.00000
     29     -13.5107      2.00000
     30     -13.5085      2.00000
     31     -13.5069      2.00000
     32     -13.5059      2.00000
     33     -13.5005      2.00000
     34     -13.5001      2.00000
     35     -13.4977      2.00000
     36     -13.4971      2.00000
     37     -13.4861      2.00000
     38     -13.4861      2.00000
     39     -13.4845      2.00000
     40     -13.4844      2.00000
     41     -13.4720      2.00000
     42     -13.4719      2.00000
     43     -13.4700      2.00000
     44     -13.4700      2.00000
     45     -13.4620      2.00000
     46     -13.4619      2.00000
     47     -13.4614      2.00000
     48     -13.4613      2.00000
     49      -8.0449      2.00000
     50      -8.0446      2.00000
     51      -8.0352      2.00000
     52      -8.0351      2.00000
     53      -8.0125      2.00000
     54      -8.0093      2.00000
     55      -8.0006      2.00000
     56      -7.9972      2.00000
     57      -7.9936      2.00000
     58      -7.9925      2.00000
     59      -7.9759      2.00000
     60      -7.9681      2.00000
     61      -7.9654      2.00000
     62      -7.9522      2.00000
     63      -7.9291      2.00000
     64      -7.9163      2.00000
     65      -7.9034      2.00000
     66      -7.8974      2.00000
     67      -7.8803      2.00000
     68      -7.8704      2.00000
     69      -7.8596      2.00000
     70      -7.8399      2.00000
     71      -7.8331      2.00000
     72      -7.8182      2.00000
     73      -7.7978      2.00000
     74      -7.7958      2.00000
     75      -7.7826      2.00000
     76      -7.7767      2.00000
     77      -7.7628      2.00000
     78      -7.7595      2.00000
     79      -7.7344      2.00000
     80      -7.7286      2.00000
     81      -7.7201      2.00000
     82      -7.7018      2.00000
     83      -7.6680      2.00000
     84      -7.6550      2.00000
     85      -7.6488      2.00000
     86      -7.6336      2.00000
     87      -7.6294      2.00000
     88      -7.6187      2.00000
     89      -7.6094      2.00000
     90      -7.5986      2.00000
     91      -7.5921      2.00000
     92      -7.5859      2.00000
     93      -7.5705      2.00000
     94      -7.5617      2.00000
     95      -7.5592      2.00000
     96      -7.5551      2.00000
     97      -7.5529      2.00000
     98      -7.5432      2.00000
     99      -7.5403      2.00000
    100      -7.5340      2.00000
    101      -7.5331      2.00000
    102      -7.5286      2.00000
    103      -7.5280      2.00000
    104      -7.5149      2.00000
    105      -7.5133      2.00000
    106      -7.5105      2.00000
    107      -7.5095      2.00000
    108      -7.5068      2.00000
    109      -7.5016      2.00000
    110      -7.4922      2.00000
    111      -7.4889      2.00000
    112      -7.4696      2.00000
    113      -7.4643      2.00000
    114      -7.4557      2.00000
    115      -7.4445      2.00000
    116      -7.4426      2.00000
    117      -7.4323      2.00000
    118      -7.4308      2.00000
    119      -7.4197      2.00000
    120      -7.3924      2.00000
    121      -0.4147      0.00000
    122      -0.4133      0.00000
    123      -0.4064      0.00000
    124      -0.4008      0.00000
    125      -0.3427      0.00000
    126      -0.3396      0.00000
    127      -0.3157      0.00000
    128      -0.3151      0.00000
    129      -0.2938      0.00000
    130      -0.2937      0.00000
    131      -0.2573      0.00000
    132      -0.2375      0.00000
    133      -0.2306      0.00000
    134      -0.2101      0.00000
    135      -0.1871      0.00000
    136      -0.1765      0.00000
    137      -0.1306      0.00000
    138      -0.1171      0.00000
    139      -0.0826      0.00000
    140      -0.0290      0.00000
    141       0.0010      0.00000
    142       0.0238      0.00000
    143       0.0319      0.00000
    144       0.0443      0.00000
    145       0.0690      0.00000
    146       0.0868      0.00000
    147       0.0975      0.00000
    148       0.1013      0.00000
    149       0.1019      0.00000
    150       0.1576      0.00000
    151       0.1730      0.00000
    152       0.2060      0.00000
    153       0.2201      0.00000
    154       0.2375      0.00000
    155       0.2869      0.00000
    156       0.3045      0.00000
    157       0.3183      0.00000
    158       0.3333      0.00000
    159       0.3582      0.00000
    160       0.3614      0.00000

 k-point     8 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -21.7773      2.00000
      2     -21.7673      2.00000
      3     -21.7552      2.00000
      4     -21.7497      2.00000
      5     -21.7421      2.00000
      6     -21.7394      2.00000
      7     -21.7334      2.00000
      8     -21.7261      2.00000
      9     -21.7248      2.00000
     10     -21.7232      2.00000
     11     -21.7207      2.00000
     12     -21.7167      2.00000
     13     -21.7139      2.00000
     14     -21.7133      2.00000
     15     -21.7099      2.00000
     16     -21.7090      2.00000
     17     -21.7063      2.00000
     18     -21.7048      2.00000
     19     -21.7020      2.00000
     20     -21.7006      2.00000
     21     -21.6987      2.00000
     22     -21.6983      2.00000
     23     -21.6912      2.00000
     24     -21.6912      2.00000
     25     -13.5329      2.00000
     26     -13.5321      2.00000
     27     -13.5191      2.00000
     28     -13.5187      2.00000
     29     -13.5131      2.00000
     30     -13.5111      2.00000
     31     -13.5077      2.00000
     32     -13.5066      2.00000
     33     -13.5005      2.00000
     34     -13.5002      2.00000
     35     -13.4980      2.00000
     36     -13.4975      2.00000
     37     -13.4883      2.00000
     38     -13.4882      2.00000
     39     -13.4822      2.00000
     40     -13.4820      2.00000
     41     -13.4775      2.00000
     42     -13.4775      2.00000
     43     -13.4713      2.00000
     44     -13.4710      2.00000
     45     -13.4644      2.00000
     46     -13.4642      2.00000
     47     -13.4525      2.00000
     48     -13.4524      2.00000
     49      -8.0775      2.00000
     50      -8.0750      2.00000
     51      -8.0351      2.00000
     52      -8.0270      2.00000
     53      -8.0118      2.00000
     54      -8.0091      2.00000
     55      -8.0033      2.00000
     56      -8.0004      2.00000
     57      -7.9922      2.00000
     58      -7.9826      2.00000
     59      -7.9706      2.00000
     60      -7.9629      2.00000
     61      -7.9510      2.00000
     62      -7.9440      2.00000
     63      -7.9357      2.00000
     64      -7.9206      2.00000
     65      -7.9154      2.00000
     66      -7.9050      2.00000
     67      -7.8804      2.00000
     68      -7.8695      2.00000
     69      -7.8581      2.00000
     70      -7.8348      2.00000
     71      -7.8246      2.00000
     72      -7.8161      2.00000
     73      -7.7965      2.00000
     74      -7.7861      2.00000
     75      -7.7728      2.00000
     76      -7.7651      2.00000
     77      -7.7566      2.00000
     78      -7.7398      2.00000
     79      -7.7361      2.00000
     80      -7.7259      2.00000
     81      -7.7139      2.00000
     82      -7.6933      2.00000
     83      -7.6816      2.00000
     84      -7.6708      2.00000
     85      -7.6576      2.00000
     86      -7.6401      2.00000
     87      -7.6284      2.00000
     88      -7.6249      2.00000
     89      -7.6137      2.00000
     90      -7.5931      2.00000
     91      -7.5890      2.00000
     92      -7.5809      2.00000
     93      -7.5746      2.00000
     94      -7.5732      2.00000
     95      -7.5632      2.00000
     96      -7.5562      2.00000
     97      -7.5514      2.00000
     98      -7.5447      2.00000
     99      -7.5411      2.00000
    100      -7.5348      2.00000
    101      -7.5310      2.00000
    102      -7.5241      2.00000
    103      -7.5208      2.00000
    104      -7.5166      2.00000
    105      -7.5108      2.00000
    106      -7.5072      2.00000
    107      -7.5025      2.00000
    108      -7.4974      2.00000
    109      -7.4892      2.00000
    110      -7.4861      2.00000
    111      -7.4829      2.00000
    112      -7.4784      2.00000
    113      -7.4763      2.00000
    114      -7.4619      2.00000
    115      -7.4558      2.00000
    116      -7.4480      2.00000
    117      -7.4326      2.00000
    118      -7.4234      2.00000
    119      -7.4184      2.00000
    120      -7.3967      2.00000
    121      -0.4957      0.00000
    122      -0.4776      0.00000
    123      -0.3958      0.00000
    124      -0.3616      0.00000
    125      -0.3414      0.00000
    126      -0.3245      0.00000
    127      -0.3172      0.00000
    128      -0.2822      0.00000
    129      -0.2743      0.00000
    130      -0.2578      0.00000
    131      -0.2340      0.00000
    132      -0.2312      0.00000
    133      -0.2029      0.00000
    134      -0.1852      0.00000
    135      -0.1805      0.00000
    136      -0.1482      0.00000
    137      -0.1386      0.00000
    138      -0.0976      0.00000
    139      -0.0600      0.00000
    140      -0.0395      0.00000
    141      -0.0272      0.00000
    142      -0.0119      0.00000
    143       0.0137      0.00000
    144       0.0375      0.00000
    145       0.0483      0.00000
    146       0.0572      0.00000
    147       0.0774      0.00000
    148       0.1033      0.00000
    149       0.1302      0.00000
    150       0.1603      0.00000
    151       0.1841      0.00000
    152       0.2125      0.00000
    153       0.2236      0.00000
    154       0.2496      0.00000
    155       0.2796      0.00000
    156       0.2859      0.00000
    157       0.3103      0.00000
    158       0.3165      0.00000
    159       0.3275      0.00000
    160       0.3525      0.00000

 k-point     9 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -21.7710      2.00000
      2     -21.7622      2.00000
      3     -21.7607      2.00000
      4     -21.7535      2.00000
      5     -21.7494      2.00000
      6     -21.7428      2.00000
      7     -21.7348      2.00000
      8     -21.7293      2.00000
      9     -21.7221      2.00000
     10     -21.7178      2.00000
     11     -21.7165      2.00000
     12     -21.7133      2.00000
     13     -21.7125      2.00000
     14     -21.7116      2.00000
     15     -21.7100      2.00000
     16     -21.7092      2.00000
     17     -21.7080      2.00000
     18     -21.7048      2.00000
     19     -21.7044      2.00000
     20     -21.7018      2.00000
     21     -21.6980      2.00000
     22     -21.6977      2.00000
     23     -21.6919      2.00000
     24     -21.6918      2.00000
     25     -13.5272      2.00000
     26     -13.5258      2.00000
     27     -13.5199      2.00000
     28     -13.5183      2.00000
     29     -13.5151      2.00000
     30     -13.5144      2.00000
     31     -13.5104      2.00000
     32     -13.5094      2.00000
     33     -13.5001      2.00000
     34     -13.4999      2.00000
     35     -13.4988      2.00000
     36     -13.4984      2.00000
     37     -13.4897      2.00000
     38     -13.4896      2.00000
     39     -13.4819      2.00000
     40     -13.4818      2.00000
     41     -13.4797      2.00000
     42     -13.4795      2.00000
     43     -13.4775      2.00000
     44     -13.4773      2.00000
     45     -13.4603      2.00000
     46     -13.4601      2.00000
     47     -13.4469      2.00000
     48     -13.4468      2.00000
     49      -8.1022      2.00000
     50      -8.0963      2.00000
     51      -8.0599      2.00000
     52      -8.0376      2.00000
     53      -8.0171      2.00000
     54      -8.0109      2.00000
     55      -7.9952      2.00000
     56      -7.9922      2.00000
     57      -7.9902      2.00000
     58      -7.9863      2.00000
     59      -7.9707      2.00000
     60      -7.9650      2.00000
     61      -7.9507      2.00000
     62      -7.9471      2.00000
     63      -7.9276      2.00000
     64      -7.9174      2.00000
     65      -7.8934      2.00000
     66      -7.8867      2.00000
     67      -7.8826      2.00000
     68      -7.8674      2.00000
     69      -7.8544      2.00000
     70      -7.8389      2.00000
     71      -7.8221      2.00000
     72      -7.8072      2.00000
     73      -7.7999      2.00000
     74      -7.7933      2.00000
     75      -7.7753      2.00000
     76      -7.7475      2.00000
     77      -7.7444      2.00000
     78      -7.7384      2.00000
     79      -7.7297      2.00000
     80      -7.7200      2.00000
     81      -7.7058      2.00000
     82      -7.6945      2.00000
     83      -7.6824      2.00000
     84      -7.6667      2.00000
     85      -7.6597      2.00000
     86      -7.6495      2.00000
     87      -7.6285      2.00000
     88      -7.6086      2.00000
     89      -7.5989      2.00000
     90      -7.5977      2.00000
     91      -7.5887      2.00000
     92      -7.5872      2.00000
     93      -7.5816      2.00000
     94      -7.5782      2.00000
     95      -7.5719      2.00000
     96      -7.5590      2.00000
     97      -7.5521      2.00000
     98      -7.5459      2.00000
     99      -7.5390      2.00000
    100      -7.5346      2.00000
    101      -7.5304      2.00000
    102      -7.5276      2.00000
    103      -7.5260      2.00000
    104      -7.5211      2.00000
    105      -7.5137      2.00000
    106      -7.5075      2.00000
    107      -7.5015      2.00000
    108      -7.4969      2.00000
    109      -7.4908      2.00000
    110      -7.4872      2.00000
    111      -7.4795      2.00000
    112      -7.4672      2.00000
    113      -7.4650      2.00000
    114      -7.4618      2.00000
    115      -7.4493      2.00000
    116      -7.4476      2.00000
    117      -7.4339      2.00000
    118      -7.4283      2.00000
    119      -7.4213      2.00000
    120      -7.4097      2.00000
    121      -0.5430      0.00000
    122      -0.5307      0.00000
    123      -0.4261      0.00000
    124      -0.3961      0.00000
    125      -0.2947      0.00000
    126      -0.2776      0.00000
    127      -0.2725      0.00000
    128      -0.2645      0.00000
    129      -0.2597      0.00000
    130      -0.2238      0.00000
    131      -0.2099      0.00000
    132      -0.2007      0.00000
    133      -0.1921      0.00000
    134      -0.1577      0.00000
    135      -0.1555      0.00000
    136      -0.1437      0.00000
    137      -0.1207      0.00000
    138      -0.0997      0.00000
    139      -0.0702      0.00000
    140      -0.0427      0.00000
    141      -0.0168      0.00000
    142       0.0071      0.00000
    143       0.0125      0.00000
    144       0.0197      0.00000
    145       0.0420      0.00000
    146       0.0508      0.00000
    147       0.0708      0.00000
    148       0.0956      0.00000
    149       0.1031      0.00000
    150       0.1556      0.00000
    151       0.1852      0.00000
    152       0.1897      0.00000
    153       0.2019      0.00000
    154       0.2252      0.00000
    155       0.2452      0.00000
    156       0.2926      0.00000
    157       0.2979      0.00000
    158       0.3163      0.00000
    159       0.3341      0.00000
    160       0.3487      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
 10.273  13.663  -0.000  -0.005  -0.000   0.000   0.019   0.000
 13.663  18.171  -0.000  -0.006  -0.000   0.000   0.025   0.000
 -0.000  -0.000  -4.378  -0.000  -0.000   8.564   0.000   0.000
 -0.005  -0.006  -0.000  -4.409   0.000   0.000   8.610  -0.000
 -0.000  -0.000  -0.000   0.000  -4.378   0.000  -0.000   8.564
  0.000   0.000   8.564   0.000   0.000 -18.890  -0.000  -0.000
  0.019   0.025   0.000   8.610  -0.000  -0.000 -18.956   0.000
  0.000   0.000   0.000  -0.000   8.564  -0.000   0.000 -18.890
 total augmentation occupancy for first ion, spin component:           1
  8.587  -3.840   0.000  -1.186  -0.002   0.000  -0.224  -0.000
 -3.840   1.841  -0.000   0.762   0.002  -0.000   0.136  -0.000
  0.000  -0.000   1.179   0.000  -0.000   0.073   0.000  -0.000
 -1.186   0.762   0.000   2.362  -0.000   0.000   0.247  -0.000
 -0.002   0.002  -0.000  -0.000   1.181  -0.000  -0.000   0.073
  0.000  -0.000   0.073   0.000  -0.000   0.005   0.000  -0.000
 -0.224   0.136   0.000   0.247  -0.000   0.000   0.030  -0.000
 -0.000  -0.000  -0.000  -0.000   0.073  -0.000  -0.000   0.005


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


    CHARGE:  cpu time      4.2437: real time      4.2710
    FORLOC:  cpu time      0.3978: real time      0.4002
    FORNL :  cpu time     24.1186: real time     24.3503
    STRESS:  cpu time    123.2252: real time    124.2904
    FORCOR:  cpu time      1.3813: real time      1.3886
    FORHAR:  cpu time      0.6768: real time      0.6803
    MIXING:  cpu time      0.1295: real time      0.1302
    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)   -4.55756

 E6    (eV) :    -3.3997
 E8    (eV) :    -1.1579
 % E8        : 25.41
    FORVDW:  cpu time      0.2802: real time      0.2816

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    92.62550    92.62550    92.62550
  Ewald  ************179031.70872266175.40852************     0.00000     0.00000
  Hartree************183378.05323265085.08571************    -0.00000     0.00000
  E(xc)    -940.39385  -939.86673  -904.55081    -0.09001    -0.00000    -0.00000
  Local  366543.59789************************376460.35596     0.00000    -0.00000
  n-local  -334.43242  -334.54449  -463.05913     0.05336     0.00233    -0.00191
  augment    14.31784    14.36741    12.80790    -0.01020     0.00001     0.00001
  Kinetic  4201.13453  4200.56254  3467.61170    -0.19293    -0.00550     0.01161
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.39239    -5.58430    -5.09746     0.20455    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.10298     0.02402     0.06591     0.00493     0.00000     0.00000
  in kB       0.05959     0.01390     0.03814     0.00285     0.00000     0.00000
  external pressure =        0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2768.64
      direct lattice vectors                 reciprocal lattice vectors
    68.538902321  0.000000000  0.000000000     0.014590254  0.006163308  0.000000000
    -4.018630062  9.513209055  0.000000000     0.000000000  0.105117000  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    68.538902321 10.327174546  4.246223031     0.015838620  0.105117000  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.108E+04 0.427E+03 -.136E+03   -.108E+04 -.427E+03 0.143E+03   -.440E-01 0.103E-02 -.672E+01   -.796E-02 -.790E-04 -.108E-01
   -.846E+03 -.341E+03 -.133E+03   0.846E+03 0.341E+03 0.140E+03   0.236E-02 0.245E-03 -.688E+01   -.210E-02 -.364E-02 0.417E-02
   -.108E+04 -.427E+03 -.136E+03   0.108E+04 0.427E+03 0.143E+03   0.440E-01 -.103E-02 -.672E+01   0.796E-02 0.790E-04 -.108E-01
   -.491E+02 -.207E+02 -.133E+03   0.491E+02 0.207E+02 0.140E+03   0.441E-04 0.714E-05 -.686E+01   0.600E-03 0.264E-03 0.126E-02
   0.491E+02 0.207E+02 -.133E+03   -.491E+02 -.207E+02 0.140E+03   -.441E-04 -.714E-05 -.686E+01   -.600E-03 -.264E-03 0.126E-02
   0.344E+03 0.146E+03 -.133E+03   -.344E+03 -.146E+03 0.140E+03   -.175E-03 -.883E-04 -.686E+01   0.700E-03 0.644E-03 -.674E-02
   -.344E+03 -.146E+03 -.133E+03   0.344E+03 0.146E+03 0.140E+03   0.175E-03 0.883E-04 -.686E+01   -.700E-03 -.644E-03 -.674E-02
   0.247E+03 0.104E+03 -.133E+03   -.247E+03 -.104E+03 0.140E+03   -.178E-03 -.609E-04 -.686E+01   -.685E-03 -.206E-03 -.322E-02
   0.545E+03 0.229E+03 -.133E+03   -.545E+03 -.229E+03 0.140E+03   -.117E-03 0.279E-04 -.686E+01   0.359E-02 0.180E-02 -.868E-02
   -.247E+03 -.104E+03 -.133E+03   0.247E+03 0.104E+03 0.140E+03   0.178E-03 0.609E-04 -.686E+01   0.685E-03 0.206E-03 -.322E-02
   0.148E+03 0.622E+02 -.133E+03   -.148E+03 -.622E+02 0.140E+03   -.117E-03 -.230E-04 -.686E+01   -.107E-02 -.608E-03 -.138E-02
   0.443E+03 0.186E+03 -.133E+03   -.443E+03 -.186E+03 0.140E+03   -.225E-03 -.362E-04 -.686E+01   0.275E-02 0.138E-02 -.749E-02
   -.545E+03 -.229E+03 -.133E+03   0.545E+03 0.229E+03 0.140E+03   0.117E-03 -.279E-04 -.686E+01   -.359E-02 -.180E-02 -.868E-02
   -.101E+04 -.455E+03 -.135E+03   0.101E+04 0.455E+03 0.141E+03   0.227E-01 0.230E-01 -.680E+01   0.145E-02 0.423E-02 -.305E-02
   0.846E+03 0.341E+03 -.133E+03   -.846E+03 -.341E+03 0.140E+03   -.236E-02 -.245E-03 -.688E+01   0.210E-02 0.364E-02 0.417E-02
   -.732E+03 -.310E+03 -.133E+03   0.732E+03 0.310E+03 0.140E+03   0.113E-03 0.439E-03 -.686E+01   -.651E-02 -.234E-02 0.763E-02
   -.443E+03 -.186E+03 -.133E+03   0.443E+03 0.186E+03 0.140E+03   0.225E-03 0.362E-04 -.686E+01   -.275E-02 -.138E-02 -.749E-02
   -.640E+03 -.275E+03 -.133E+03   0.640E+03 0.275E+03 0.140E+03   0.403E-03 0.497E-03 -.686E+01   -.514E-02 -.122E-02 -.769E-02
   0.948E+03 0.415E+03 -.135E+03   -.948E+03 -.415E+03 0.141E+03   -.231E-01 -.240E-01 -.679E+01   0.958E-04 -.130E-02 -.181E-01
   0.732E+03 0.310E+03 -.133E+03   -.732E+03 -.310E+03 0.140E+03   -.113E-03 -.439E-03 -.686E+01   0.651E-02 0.234E-02 0.763E-02
   -.148E+03 -.622E+02 -.133E+03   0.148E+03 0.622E+02 0.140E+03   0.117E-03 0.230E-04 -.686E+01   0.107E-02 0.608E-03 -.138E-02
   0.640E+03 0.275E+03 -.133E+03   -.640E+03 -.275E+03 0.140E+03   -.403E-03 -.497E-03 -.686E+01   0.514E-02 0.122E-02 -.769E-02
   -.948E+03 -.415E+03 -.135E+03   0.948E+03 0.415E+03 0.141E+03   0.231E-01 0.240E-01 -.679E+01   -.959E-04 0.130E-02 -.181E-01
   0.101E+04 0.455E+03 -.135E+03   -.101E+04 -.455E+03 0.141E+03   -.227E-01 -.230E-01 -.680E+01   -.145E-02 -.423E-02 -.305E-02
   -.861E+02 -.365E+02 -.325E+02   0.861E+02 0.365E+02 0.385E+02   0.281E-05 0.928E-05 -.603E+01   -.100E-03 -.132E-03 0.841E-03
   -.160E+03 -.687E+02 -.325E+02   0.160E+03 0.687E+02 0.385E+02   0.114E-03 0.778E-04 -.603E+01   -.117E-02 -.239E-03 -.136E-02
   -.136E+03 -.572E+02 -.325E+02   0.136E+03 0.572E+02 0.385E+02   0.589E-04 0.416E-04 -.603E+01   -.828E-03 -.402E-03 -.707E-03
   -.370E+02 -.156E+02 -.325E+02   0.370E+02 0.156E+02 0.385E+02   -.288E-04 -.144E-04 -.603E+01   0.277E-03 0.167E-03 0.273E-02
   -.111E+03 -.465E+02 -.325E+02   0.111E+03 0.465E+02 0.385E+02   0.368E-04 0.155E-04 -.603E+01   -.632E-03 -.319E-03 -.258E-04
   -.617E+02 -.261E+02 -.325E+02   0.617E+02 0.261E+02 0.385E+02   -.230E-04 -.314E-05 -.603E+01   0.194E-03 0.747E-04 0.220E-02
   -.237E+03 -.104E+03 -.327E+02   0.237E+03 0.104E+03 0.388E+02   0.611E-02 0.101E-01 -.603E+01   -.160E-04 0.233E-03 -.389E-02
   -.123E+02 -.517E+01 -.325E+02   0.123E+02 0.517E+01 0.385E+02   -.141E-04 -.924E-05 -.603E+01   0.169E-03 0.738E-04 0.367E-02
   0.861E+02 0.365E+02 -.325E+02   -.861E+02 -.365E+02 0.385E+02   -.281E-05 -.928E-05 -.603E+01   0.100E-03 0.132E-03 0.841E-03
   0.123E+02 0.517E+01 -.325E+02   -.123E+02 -.517E+01 0.385E+02   0.141E-04 0.924E-05 -.603E+01   -.169E-03 -.738E-04 0.367E-02
   0.271E+03 0.107E+03 -.331E+02   -.271E+03 -.107E+03 0.391E+02   -.150E-01 0.729E-03 -.602E+01   -.194E-02 -.210E-03 -.211E-02
   0.211E+03 0.852E+02 -.324E+02   -.211E+03 -.852E+02 0.384E+02   0.276E-02 -.736E-04 -.603E+01   0.412E-03 0.795E-03 0.108E-03
   -.183E+03 -.775E+02 -.325E+02   0.183E+03 0.775E+02 0.385E+02   0.134E-03 0.653E-04 -.603E+01   -.148E-02 -.510E-03 0.937E-03
   -.211E+03 -.852E+02 -.324E+02   0.211E+03 0.852E+02 0.384E+02   -.276E-02 0.736E-04 -.603E+01   -.412E-03 -.795E-03 0.108E-03
   -.271E+03 -.107E+03 -.331E+02   0.271E+03 0.107E+03 0.391E+02   0.150E-01 -.729E-03 -.602E+01   0.194E-02 0.210E-03 -.211E-02
   0.617E+02 0.261E+02 -.325E+02   -.617E+02 -.261E+02 0.385E+02   0.230E-04 0.314E-05 -.603E+01   -.194E-03 -.747E-04 0.220E-02
   0.136E+03 0.572E+02 -.325E+02   -.136E+03 -.572E+02 0.385E+02   -.589E-04 -.416E-04 -.603E+01   0.828E-03 0.402E-03 -.707E-03
   0.252E+03 0.114E+03 -.327E+02   -.252E+03 -.114E+03 0.388E+02   -.605E-02 -.928E-02 -.603E+01   -.467E-03 -.918E-03 -.861E-03
   0.370E+02 0.156E+02 -.325E+02   -.370E+02 -.156E+02 0.385E+02   0.288E-04 0.144E-04 -.603E+01   -.277E-03 -.167E-03 0.273E-02
   0.111E+03 0.465E+02 -.325E+02   -.111E+03 -.465E+02 0.385E+02   -.368E-04 -.155E-04 -.603E+01   0.632E-03 0.319E-03 -.258E-04
   0.183E+03 0.775E+02 -.325E+02   -.183E+03 -.775E+02 0.385E+02   -.134E-03 -.653E-04 -.603E+01   0.148E-02 0.510E-03 0.937E-03
   0.160E+03 0.687E+02 -.325E+02   -.160E+03 -.687E+02 0.385E+02   -.114E-03 -.778E-04 -.603E+01   0.117E-02 0.239E-03 -.136E-02
   0.237E+03 0.104E+03 -.327E+02   -.237E+03 -.104E+03 0.388E+02   -.611E-02 -.101E-01 -.603E+01   0.160E-04 -.233E-03 -.389E-02
   -.252E+03 -.114E+03 -.327E+02   0.252E+03 0.114E+03 0.388E+02   0.605E-02 0.928E-02 -.603E+01   0.467E-03 0.918E-03 -.861E-03
   -.135E+04 -.533E+03 0.145E+03   0.135E+04 0.533E+03 -.182E+03   -.612E-01 0.564E-02 0.373E+02   0.888E-02 -.677E-03 0.123E-01
   -.800E+03 -.344E+03 0.141E+03   0.800E+03 0.344E+03 -.179E+03   0.773E-03 0.197E-03 0.372E+02   -.785E-02 -.212E-02 0.819E-02
   -.119E+04 -.519E+03 0.143E+03   0.119E+04 0.519E+03 -.180E+03   -.127E-01 -.593E-01 0.373E+02   -.147E-02 0.114E-02 0.213E-01
   -.106E+04 -.426E+03 0.141E+03   0.106E+04 0.426E+03 -.178E+03   0.344E-01 0.324E-03 0.372E+02   -.390E-02 -.536E-02 -.361E-02
   -.915E+03 -.388E+03 0.141E+03   0.915E+03 0.388E+03 -.179E+03   0.493E-03 0.293E-03 0.372E+02   -.972E-02 -.350E-02 -.802E-02
   -.185E+03 -.778E+02 0.141E+03   0.185E+03 0.778E+02 -.179E+03   -.234E-03 -.108E-03 0.372E+02   0.721E-03 0.470E-03 -.570E-02
   -.681E+03 -.286E+03 0.141E+03   0.681E+03 0.286E+03 -.179E+03   0.652E-03 0.332E-03 0.372E+02   -.601E-02 -.296E-02 0.635E-02
   0.135E+04 0.533E+03 0.145E+03   -.135E+04 -.533E+03 -.182E+03   0.612E-01 -.564E-02 0.373E+02   -.888E-02 0.677E-03 0.123E-01
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   0.119E+04 0.519E+03 0.143E+03   -.119E+04 -.519E+03 -.180E+03   0.127E-01 0.593E-01 0.373E+02   0.147E-02 -.114E-02 0.213E-01
   0.800E+03 0.344E+03 0.141E+03   -.800E+03 -.344E+03 -.179E+03   -.773E-03 -.197E-03 0.372E+02   0.785E-02 0.212E-02 0.819E-02
   0.915E+03 0.388E+03 0.141E+03   -.915E+03 -.388E+03 -.179E+03   -.493E-03 -.293E-03 0.372E+02   0.972E-02 0.350E-02 -.802E-02
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   0.681E+03 0.286E+03 0.141E+03   -.681E+03 -.286E+03 -.179E+03   -.652E-03 -.332E-03 0.372E+02   0.601E-02 0.296E-02 0.635E-02
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   0.430E+03 0.183E+03 0.141E+03   -.430E+03 -.183E+03 -.179E+03   -.109E-03 -.181E-03 0.372E+02   0.207E-02 0.124E-02 0.149E-02
   0.614E+02 0.259E+02 0.141E+03   -.614E+02 -.259E+02 -.179E+03   0.156E-03 0.586E-04 0.372E+02   -.525E-03 -.190E-03 -.996E-02
   0.185E+03 0.778E+02 0.141E+03   -.185E+03 -.778E+02 -.179E+03   0.234E-03 0.108E-03 0.372E+02   -.721E-03 -.470E-03 -.570E-02
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   -.614E+02 -.259E+02 0.141E+03   0.614E+02 0.259E+02 -.179E+03   -.156E-03 -.586E-04 0.372E+02   0.525E-03 0.190E-03 -.996E-02
   -.430E+03 -.183E+03 0.141E+03   0.430E+03 0.183E+03 -.179E+03   0.109E-03 0.181E-03 0.372E+02   -.207E-02 -.124E-02 0.149E-02
   -.308E+03 -.131E+03 0.141E+03   0.308E+03 0.131E+03 -.179E+03   -.118E-03 -.352E-05 0.372E+02   -.745E-04 -.147E-03 -.367E-02
   -.554E+03 -.233E+03 0.141E+03   0.554E+03 0.233E+03 -.179E+03   0.762E-03 0.284E-03 0.372E+02   -.484E-02 -.228E-02 0.383E-02
   0.126E+04 0.569E+03 0.143E+03   -.126E+04 -.569E+03 -.180E+03   0.126E-01 0.533E-01 0.373E+02   -.386E-03 -.510E-02 0.354E-02
 -----------------------------------------------------------------------------------------------
   0.110E-05 0.632E-06 -.585E+03   0.000E+00 0.000E+00 0.173E-11   -.173E-16 -.694E-17 0.585E+03   -.427E-06 -.179E-06 -.530E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     21.71123      0.00000      0.06171        -0.005609      0.004608     -0.043882
     41.80438      0.00000      0.06171        -0.002623     -0.001396      0.007106
     43.81370      2.37830      2.18482         0.005609     -0.004608     -0.043882
     33.76712      0.00000      0.06171         0.000005     -0.000013     -0.006049
     31.75781      2.37830      2.18482        -0.000005      0.000013     -0.006049
     29.74849      0.00000      0.06171         0.000256      0.000138      0.001795
     35.77644      2.37830      2.18482        -0.000256     -0.000138      0.001795
     27.73918      7.13491      2.18482         0.000157      0.000080     -0.001817
     25.72986      4.75660      0.06171         0.001300      0.000491      0.005012
     33.76712      4.75660      0.06171        -0.000157     -0.000080     -0.001817
     29.74849      4.75660      0.06171         0.000063      0.000038     -0.003644
     27.73918      2.37830      2.18482         0.000569      0.000201      0.003546
     35.77644      7.13491      2.18482        -0.001300     -0.000491      0.005012
     41.80438      4.75660      0.06171         0.001038      0.002078     -0.017776
     23.72055      2.37830      2.18482         0.002623      0.001396      0.007106
     39.79507      2.37830      2.18482        -0.002886     -0.001309     -0.005572
     37.78575      0.00000      0.06171        -0.000569     -0.000201      0.003546
     37.78575      4.75660      0.06171        -0.002088     -0.001255      0.005342
     21.71123      4.75660      0.06171        -0.001814     -0.005221     -0.007786
     25.72986      0.00000      0.06171         0.002886      0.001309     -0.005572
     31.75781      7.13491      2.18482        -0.000063     -0.000038     -0.003644
     23.72055      7.13491      2.18482         0.002088      0.001255      0.005342
     39.79507      7.13491      2.18482         0.001814      0.005221     -0.007786
     19.70192      7.13491      2.18482        -0.001038     -0.002078     -0.017776
     35.77644      2.37830      3.27724        -0.000112     -0.000069     -0.000500
     37.78575      4.75660      1.15413        -0.000721     -0.000378      0.001082
     35.77644      7.13491      3.27724        -0.000537     -0.000224      0.000526
     31.75781      7.13491      3.27724        -0.000020     -0.000008     -0.001660
     37.78575      0.00000      1.15413        -0.000270     -0.000103      0.000158
     33.76712      4.75660      1.15413        -0.000060     -0.000028     -0.001298
     39.79507      7.13491      3.27724        -0.001090      0.000534      0.020499
     33.76712      0.00000      1.15413         0.000009     -0.000001     -0.002109
     29.74849      0.00000      1.15413         0.000112      0.000069     -0.000500
     31.75781      2.37830      3.27724        -0.000009      0.000001     -0.002109
     21.71123      0.00000      1.15413         0.000475      0.000751      0.038908
     23.72055      2.37830      3.27724         0.001520      0.000386     -0.001019
     39.79507      2.37830      3.27724        -0.000984     -0.000377      0.000155
     41.80438      0.00000      1.15413        -0.001520     -0.000386     -0.001019
     43.81370      2.37830      3.27724        -0.000475     -0.000751      0.038908
     27.73918      7.13491      3.27724         0.000060      0.000028     -0.001298
     25.72986      4.75660      1.15413         0.000537      0.000224      0.000526
     19.70192      7.13491      3.27724         0.001090     -0.000097      0.018585
     29.74849      4.75660      1.15413         0.000020      0.000008     -0.001660
     27.73918      2.37830      3.27724         0.000270      0.000103      0.000158
     25.72986      0.00000      1.15413         0.000984      0.000377      0.000155
     23.72055      7.13491      3.27724         0.000721      0.000378      0.001082
     21.71123      4.75660      1.15413         0.001090     -0.000534      0.020499
     41.80438      4.75660      1.15413        -0.001090      0.000097      0.018585
     43.81370      2.37830      1.02490         0.014982     -0.004135      0.004120
     37.78575      4.75660      3.14801        -0.001460     -0.001055     -0.006108
     39.79507      7.13491      1.02490         0.006568      0.010380     -0.012606
     41.80438      0.00000      3.14801        -0.002777     -0.001029     -0.006132
     39.79507      2.37830      1.02490        -0.002141     -0.001058      0.004175
     31.75781      7.13491      1.02490        -0.000140     -0.000058      0.005654
     35.77644      7.13491      1.02490        -0.000775     -0.000232     -0.005328
     21.71123      0.00000      3.14801        -0.014982      0.004135      0.004120
     23.72055      2.37830      1.02490         0.002777      0.001029     -0.006132
     21.71123      4.75660      3.14801        -0.006568     -0.010380     -0.012606
     23.72055      7.13491      1.02490         0.001460      0.001055     -0.006108
     25.72986      0.00000      3.14801         0.002141      0.001058      0.004175
     27.73918      2.37830      1.02490         0.000184      0.000039     -0.003363
     25.72986      4.75660      3.14801         0.000775      0.000232     -0.005328
     27.73918      7.13491      1.02490         0.000176      0.000065      0.003517
     29.74849      0.00000      3.14801         0.000185      0.000050     -0.000815
     31.75781      2.37830      1.02490         0.000068      0.000019      0.008410
     29.74849      4.75660      3.14801         0.000140      0.000058      0.005654
     41.80438      4.75660      3.14801         0.005870      0.007513     -0.001128
     33.76712      0.00000      3.14801        -0.000068     -0.000019      0.008410
     35.77644      2.37830      1.02490        -0.000185     -0.000050     -0.000815
     33.76712      4.75660      3.14801        -0.000176     -0.000065      0.003517
     37.78575      0.00000      3.14801        -0.000184     -0.000039     -0.003363
     19.70192      7.13491      1.02490        -0.005870     -0.007513     -0.001128
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.018071


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -484.42409879 eV

  energy  without entropy=     -484.42409879  energy(sigma->0) =     -484.42409879
 


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


    POTLOK:  cpu time      1.1420: real time      1.1482


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


 writing wavefunctions
     LOOP+:  cpu time   5152.6096: real time   5194.8182
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   606469. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     123540. kBytes
   fftplans  :      74936. kBytes
   grid      :     130120. kBytes
   one-center:         55. kBytes
   wavefun   :     247818. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     5231.553
                            User time (sec):     5125.735
                          System time (sec):      105.818
                         Elapsed time (sec):     5274.803
  
                   Maximum memory used (kb):     1129896.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1046656
                          Major page faults:          113
                 Voluntary context switches:         1417
