 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  21:31:01
 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 = -5
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.317  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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  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 =    -5;   SIGMA  =   0.02  broadening in eV -4-tet -1-fermi 0-gaus

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  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     11.9352: real time     12.0516
 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:
 number of electron     239.9999999 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      0.0026


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




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


    POTLOK:  cpu time      1.1497: real time      1.1554
    SETDIJ:  cpu time      0.0095: real time      0.0095
     EDDAV:  cpu time    118.4343: real time    119.3799
 BZINTS: Fermi energy:   -7.120584;  240.000000 electrons
         Band energy:-0.281454E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0072: real time      0.0074
    CHARGE:  cpu time      4.2555: real time      4.2900
    MIXING:  cpu time      0.0416: real time      0.0418
    --------------------------------------------
      LOOP:  cpu time    123.8978: real time    124.8841

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.4798666E+03  (-0.1467643E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1075442 magnetization 

 Broyden mixing:
  rms(total) = 0.40415E-02    rms(broyden)= 0.40415E-02
  rms(prec ) = 0.41085E-02
  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   =   -266417.95276996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98581124
  PAW double counting   =     21675.30621924   -21725.34722867
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2814.53873761
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86655364 eV

  energy without entropy =     -479.86655364  energy(sigma->0) =     -479.86655364


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




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


    POTLOK:  cpu time      1.1444: real time      1.1507
    SETDIJ:  cpu time      0.0145: real time      0.0145
     EDDAV:  cpu time    144.3970: real time    145.5713
 BZINTS: Fermi energy:   -7.120410;  240.000000 electrons
         Band energy:-0.281453E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0047: real time      0.0048
    CHARGE:  cpu time      4.2899: real time      4.3168
    MIXING:  cpu time      0.0419: real time      0.0421
    --------------------------------------------
      LOOP:  cpu time    149.8924: real time    151.1002

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) : 0.1460259E-04  (-0.6838272E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1079337 magnetization 

 Broyden mixing:
  rms(total) = 0.19515E-02    rms(broyden)= 0.19515E-02
  rms(prec ) = 0.20488E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5974
  1.5974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266417.96152432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98239256
  PAW double counting   =     21675.55483505   -21725.59515727
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2814.52723717
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86653904 eV

  energy without entropy =     -479.86653904  energy(sigma->0) =     -479.86653904


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




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


    POTLOK:  cpu time      1.1223: real time      1.1285
    SETDIJ:  cpu time      0.0200: real time      0.0201
     EDDAV:  cpu time    126.4676: real time    127.5197
 BZINTS: Fermi energy:   -7.119954;  240.000000 electrons
         Band energy:-0.281442E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      4.2554: real time      4.2818
    MIXING:  cpu time      0.0419: real time      0.0421
    --------------------------------------------
      LOOP:  cpu time    131.9120: real time    132.9969

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.1306457E-04  (-0.4520980E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1076908 magnetization 

 Broyden mixing:
  rms(total) = 0.58624E-03    rms(broyden)= 0.58623E-03
  rms(prec ) = 0.82936E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2184
  0.7996  1.6372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266418.07383409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98280131
  PAW double counting   =     21675.78298741   -21725.82337982
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2814.41527903
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86655211 eV

  energy without entropy =     -479.86655211  energy(sigma->0) =     -479.86655211


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




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


    POTLOK:  cpu time      1.1182: real time      1.1239
    SETDIJ:  cpu time      0.0164: real time      0.0164
     EDDAV:  cpu time    109.6033: real time    110.5003
 BZINTS: Fermi energy:   -7.120104;  240.000000 electrons
         Band energy:-0.281437E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      4.2767: real time      4.3076
    MIXING:  cpu time      0.0434: real time      0.0436
    --------------------------------------------
      LOOP:  cpu time    115.0627: real time    115.9966

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.7906048E-05  (-0.4078469E-06)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078081 magnetization 

 Broyden mixing:
  rms(total) = 0.45682E-03    rms(broyden)= 0.45682E-03
  rms(prec ) = 0.73604E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1125
  1.4792  0.9291  0.9291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266418.12357588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98220699
  PAW double counting   =     21675.74808797   -21725.78829542
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2814.36513578
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86656001 eV

  energy without entropy =     -479.86656001  energy(sigma->0) =     -479.86656001


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




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


    POTLOK:  cpu time      1.1175: real time      1.1233
    SETDIJ:  cpu time      0.0154: real time      0.0155
     EDDAV:  cpu time     93.9259: real time     94.7011
 BZINTS: Fermi energy:   -7.120238;  240.000000 electrons
         Band energy:-0.281430E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0047: real time      0.0048
    CHARGE:  cpu time      4.2518: real time      4.2788
    MIXING:  cpu time      0.0436: real time      0.0438
    --------------------------------------------
      LOOP:  cpu time     99.3590: real time    100.1672

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) :-0.8054187E-05  (-0.4290092E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078107 magnetization 

 Broyden mixing:
  rms(total) = 0.33202E-03    rms(broyden)= 0.33202E-03
  rms(prec ) = 0.65893E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4188
  1.7877  1.7877  0.8350  1.2648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266418.18372947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98213635
  PAW double counting   =     21675.74789826   -21725.78811120
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2814.30491411
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86656807 eV

  energy without entropy =     -479.86656807  energy(sigma->0) =     -479.86656807


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




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


    POTLOK:  cpu time      1.1182: real time      1.1243
    SETDIJ:  cpu time      0.0143: real time      0.0143
     EDDAV:  cpu time     94.3336: real time     95.0856
 BZINTS: Fermi energy:   -7.119824;  240.000000 electrons
         Band energy:-0.281413E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      4.2722: real time      4.2985
    MIXING:  cpu time      0.0476: real time      0.0478
    --------------------------------------------
      LOOP:  cpu time     99.7905: real time    100.5753

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) :-0.2319568E-04  (-0.6232176E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078088 magnetization 

 Broyden mixing:
  rms(total) = 0.21498E-03    rms(broyden)= 0.21498E-03
  rms(prec ) = 0.58823E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3746
  2.3831  1.3687  1.3687  0.8763  0.8763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266418.36330886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98215455
  PAW double counting   =     21675.78354602   -21725.82372638
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2814.12540870
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86659126 eV

  energy without entropy =     -479.86659126  energy(sigma->0) =     -479.86659126


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




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


    POTLOK:  cpu time      1.1203: real time      1.1347
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     95.4497: real time     96.2733
 BZINTS: Fermi energy:   -7.119744;  240.000000 electrons
         Band energy:-0.281401E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      4.2439: real time      4.2760
    MIXING:  cpu time      0.0449: real time      0.0452
    --------------------------------------------
      LOOP:  cpu time    100.8703: real time    101.7407

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) :-0.1434582E-04  (-0.6915773E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078266 magnetization 

 Broyden mixing:
  rms(total) = 0.22433E-03    rms(broyden)= 0.22433E-03
  rms(prec ) = 0.57925E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2995
  2.5079  1.3946  1.3946  0.9120  0.9120  0.6760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266418.48000099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98209384
  PAW double counting   =     21675.78746066   -21725.82762353
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2814.00868771
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86660561 eV

  energy without entropy =     -479.86660561  energy(sigma->0) =     -479.86660561


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




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


    POTLOK:  cpu time      1.1217: real time      1.1288
    SETDIJ:  cpu time      0.0132: real time      0.0132
     EDDAV:  cpu time     94.8810: real time     95.6685
 BZINTS: Fermi energy:   -7.118594;  240.000000 electrons
         Band energy:-0.281364E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      4.2823: real time      4.3150
    MIXING:  cpu time      0.0473: real time      0.0476
    --------------------------------------------
      LOOP:  cpu time    100.3501: real time    101.1778

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) :-0.4114579E-04  (-0.4869746E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078226 magnetization 

 Broyden mixing:
  rms(total) = 0.23329E-03    rms(broyden)= 0.23329E-03
  rms(prec ) = 0.54617E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6567
  3.6763  2.4426  1.4979  1.4979  0.8705  0.8705  0.7408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266418.84935911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98215998
  PAW double counting   =     21675.75337722   -21725.79356732
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2813.63940964
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86664675 eV

  energy without entropy =     -479.86664675  energy(sigma->0) =     -479.86664675


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




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


    POTLOK:  cpu time      1.1450: real time      1.1526
    SETDIJ:  cpu time      0.0132: real time      0.0132
     EDDAV:  cpu time    106.6281: real time    107.4846
 BZINTS: Fermi energy:   -7.114216;  240.000000 electrons
         Band energy:-0.281238E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      4.2408: real time      4.2665
    MIXING:  cpu time      0.0812: real time      0.0816
    --------------------------------------------
      LOOP:  cpu time    112.1130: real time    113.0032

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) :-0.7579829E-04  (-0.3285566E-06)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078165 magnetization 

 Broyden mixing:
  rms(total) = 0.47868E-03    rms(broyden)= 0.47868E-03
  rms(prec ) = 0.60716E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7176
  4.8161  2.4845  1.4374  1.4374  0.9471  0.9471  0.8359  0.8359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266420.10712444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98248867
  PAW double counting   =     21675.70069959   -21725.74094020
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2812.38199827
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86672255 eV

  energy without entropy =     -479.86672255  energy(sigma->0) =     -479.86672255


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




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


    POTLOK:  cpu time      1.1519: real time      1.1580
    SETDIJ:  cpu time      0.0106: real time      0.0106
     EDDAV:  cpu time    115.8520: real time    116.8019
 BZINTS: Fermi energy:   -7.112069;  240.000000 electrons
         Band energy:-0.281173E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      4.2914: real time      4.3200
    MIXING:  cpu time      0.0489: real time      0.0492
    --------------------------------------------
      LOOP:  cpu time    121.3595: real time    122.3443

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) :-0.2320696E-05  (-0.4900177E-06)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078017 magnetization 

 Broyden mixing:
  rms(total) = 0.22245E-03    rms(broyden)= 0.22245E-03
  rms(prec ) = 0.38856E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6547
  4.6928  2.4858  1.6954  1.6954  0.9934  0.9934  0.8510  0.8261  0.6593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266420.75957044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98255903
  PAW double counting   =     21675.74456937   -21725.78478497
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2811.72964998
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86672487 eV

  energy without entropy =     -479.86672487  energy(sigma->0) =     -479.86672487


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




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


    POTLOK:  cpu time      1.1458: real time      1.1602
    SETDIJ:  cpu time      0.0082: real time      0.0083
     EDDAV:  cpu time    126.0906: real time    127.1526
 BZINTS: Fermi energy:   -7.110416;  240.000000 electrons
         Band energy:-0.281127E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      4.2407: real time      4.2659
    MIXING:  cpu time      0.0515: real time      0.0517
    --------------------------------------------
      LOOP:  cpu time    131.5415: real time    132.6435

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) :-0.1466283E-04  (-0.1154139E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078270 magnetization 

 Broyden mixing:
  rms(total) = 0.65868E-03    rms(broyden)= 0.65868E-03
  rms(prec ) = 0.71994E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9617
  8.1227  2.2661  1.9181  1.5248  1.5248  0.9100  0.9100  0.7643  0.8381  0.8381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266421.22389193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98217024
  PAW double counting   =     21675.80340613   -21725.84351760
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2811.26505849
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86673953 eV

  energy without entropy =     -479.86673953  energy(sigma->0) =     -479.86673953


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




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


    POTLOK:  cpu time      1.1509: real time      1.1581
    SETDIJ:  cpu time      0.0136: real time      0.0137
     EDDAV:  cpu time    104.6233: real time    105.4631
 BZINTS: Fermi energy:   -7.108487;  240.000000 electrons
         Band energy:-0.281077E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      4.2686: real time      4.2963
    MIXING:  cpu time      0.0512: real time      0.0514
    --------------------------------------------
      LOOP:  cpu time    110.1124: real time    110.9874

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.1584044E-04  (-0.2430156E-06)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078110 magnetization 

 Broyden mixing:
  rms(total) = 0.37265E-03    rms(broyden)= 0.37265E-03
  rms(prec ) = 0.45087E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3479
 12.7150  2.4918  2.4918  1.4551  1.4551  1.0116  1.0116  0.8329  0.8329  0.7642
  0.7642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266421.71616638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98235712
  PAW double counting   =     21675.81544678   -21725.85557929
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2810.77293404
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86672369 eV

  energy without entropy =     -479.86672369  energy(sigma->0) =     -479.86672369


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




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


    POTLOK:  cpu time      1.1265: real time      1.1324
    SETDIJ:  cpu time      0.0144: real time      0.0145
     EDDAV:  cpu time     90.2640: real time     90.9876
 BZINTS: Fermi energy:   -7.106501;  240.000000 electrons
         Band energy:-0.281037E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      4.2408: real time      4.2668
    MIXING:  cpu time      0.0512: real time      0.0514
    --------------------------------------------
      LOOP:  cpu time     95.7015: real time     96.4574

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.2111647E-05  (-0.1149821E-06)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078180 magnetization 

 Broyden mixing:
  rms(total) = 0.20636E-03    rms(broyden)= 0.20636E-03
  rms(prec ) = 0.30579E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5420
 15.5046  3.0917  2.5381  1.4110  1.4110  1.4671  0.9470  0.9470  0.9115  0.7997
  0.7377  0.7377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266422.11487585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98223956
  PAW double counting   =     21675.81787762   -21725.85798971
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2810.37412954
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86672581 eV

  energy without entropy =     -479.86672581  energy(sigma->0) =     -479.86672581


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




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


    POTLOK:  cpu time      1.1283: real time      1.1342
    SETDIJ:  cpu time      0.0136: real time      0.0136
     EDDAV:  cpu time     96.5749: real time     97.7656
 BZINTS: Fermi energy:   -7.105068;  240.000000 electrons
         Band energy:-0.280994E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      4.2670: real time      4.2941
    MIXING:  cpu time      0.0543: real time      0.0546
    --------------------------------------------
      LOOP:  cpu time    102.0429: real time    103.2668

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) :-0.2541763E-04  (-0.5556510E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078191 magnetization 

 Broyden mixing:
  rms(total) = 0.15008E-03    rms(broyden)= 0.15008E-03
  rms(prec ) = 0.24392E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0324
 21.9385  3.9806  2.3454  2.1527  1.5052  1.5052  0.8218  0.8218  0.9396  0.9396
  0.8305  0.8204  0.8204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266422.55359620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98215864
  PAW double counting   =     21675.77865967   -21725.81879665
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2809.93532881
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86675122 eV

  energy without entropy =     -479.86675122  energy(sigma->0) =     -479.86675122


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




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


    POTLOK:  cpu time      1.1327: real time      1.1391
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time     94.6555: real time     95.4561
 BZINTS: Fermi energy:   -7.103820;  240.000000 electrons
         Band energy:-0.280955E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      4.2472: real time      4.2737
    MIXING:  cpu time      0.0552: real time      0.0555
    --------------------------------------------
      LOOP:  cpu time    100.1144: real time    100.9483

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) :-0.2337588E-04  (-0.7708976E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078190 magnetization 

 Broyden mixing:
  rms(total) = 0.10719E-03    rms(broyden)= 0.10719E-03
  rms(prec ) = 0.19645E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2597
 24.9921  5.5700  2.6585  2.1349  1.4443  1.4443  1.2084  1.2084  0.8709  0.8709
  0.8103  0.8103  0.8059  0.8059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266422.93674919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98216544
  PAW double counting   =     21675.73636300   -21725.77652975
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2809.55217622
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86677460 eV

  energy without entropy =     -479.86677460  energy(sigma->0) =     -479.86677460


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




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


    POTLOK:  cpu time      1.1482: real time      1.1544
    SETDIJ:  cpu time      0.0142: real time      0.0143
     EDDAV:  cpu time     97.7902: real time     98.5974
 BZINTS: Fermi energy:   -7.102663;  240.000000 electrons
         Band energy:-0.280905E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      4.2628: real time      4.2942
    MIXING:  cpu time      0.0584: real time      0.0592
    --------------------------------------------
      LOOP:  cpu time    103.2786: real time    104.1241

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) :-0.3538767E-04  (-0.6865735E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078124 magnetization 

 Broyden mixing:
  rms(total) = 0.13840E-03    rms(broyden)= 0.13840E-03
  rms(prec ) = 0.18937E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6758
 31.0669  7.1231  2.9765  2.1230  2.1230  1.4898  1.4898  0.8241  0.8241  0.9305
  0.9305  0.8346  0.8346  0.8002  0.7656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266423.43538589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98206977
  PAW double counting   =     21675.70744238   -21725.74761812
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2809.05347023
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86680999 eV

  energy without entropy =     -479.86680999  energy(sigma->0) =     -479.86680999


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




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


    POTLOK:  cpu time      1.1534: real time      1.1592
    SETDIJ:  cpu time      0.0164: real time      0.0164
     EDDAV:  cpu time     93.9442: real time     94.7400
 BZINTS: Fermi energy:   -7.102401;  240.000000 electrons
         Band energy:-0.280880E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      4.2340: real time      4.2675
    MIXING:  cpu time      0.0596: real time      0.0599
    --------------------------------------------
      LOOP:  cpu time     99.4125: real time    100.2479

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) :-0.9483007E-05  (-0.8600460E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078084 magnetization 

 Broyden mixing:
  rms(total) = 0.10877E-03    rms(broyden)= 0.10877E-03
  rms(prec ) = 0.15666E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6255
 32.5516  7.7622  2.8761  2.2093  2.2093  1.5030  1.5030  0.8553  0.8553  0.9161
  0.8991  0.8991  0.7925  0.7925  0.6919  0.6919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266423.69269362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98203047
  PAW double counting   =     21675.73165712   -21725.77181755
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2808.79614800
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86681947 eV

  energy without entropy =     -479.86681947  energy(sigma->0) =     -479.86681947


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




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


    POTLOK:  cpu time      1.1560: real time      1.1619
    SETDIJ:  cpu time      0.0167: real time      0.0167
     EDDAV:  cpu time     96.1783: real time     96.9917
 BZINTS: Fermi energy:   -7.102292;  240.000000 electrons
         Band energy:-0.280868E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      4.2689: real time      4.2948
    MIXING:  cpu time      0.0633: real time      0.0636
    --------------------------------------------
      LOOP:  cpu time    101.6880: real time    102.5335

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.4689078E-05  (-0.2257311E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078140 magnetization 

 Broyden mixing:
  rms(total) = 0.84257E-04    rms(broyden)= 0.84257E-04
  rms(prec ) = 0.13535E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8410
 36.5654  8.8817  3.3569  2.5155  1.9968  1.4960  1.4960  1.0973  1.0973  0.8057
  0.8057  0.9852  0.9233  0.9233  0.7913  0.7913  0.7679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266423.80407514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98202925
  PAW double counting   =     21675.74859346   -21725.78874968
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2808.68477416
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86682416 eV

  energy without entropy =     -479.86682416  energy(sigma->0) =     -479.86682416


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




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


    POTLOK:  cpu time      1.1611: real time      1.1669
    SETDIJ:  cpu time      0.0153: real time      0.0153
     EDDAV:  cpu time     94.2424: real time     94.9957
 BZINTS: Fermi energy:   -7.101762;  240.000000 electrons
         Band energy:-0.280847E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0048: real time      0.0048
    CHARGE:  cpu time      4.2961: real time      4.3831
    MIXING:  cpu time      0.0673: real time      0.0679
    --------------------------------------------
      LOOP:  cpu time     99.7870: real time    100.6336

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) :-0.1160595E-04  (-0.2223825E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078117 magnetization 

 Broyden mixing:
  rms(total) = 0.93960E-04    rms(broyden)= 0.93960E-04
  rms(prec ) = 0.13274E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.3079
 44.2817 11.2598  3.7117  2.4410  2.4410  1.4913  1.4913  1.6687  1.2569  0.9742
  0.9742  0.8007  0.8007  0.8708  0.8708  0.7559  0.7559  0.6947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266424.01630569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98207823
  PAW double counting   =     21675.75989641   -21725.80005976
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2808.47259707
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86683577 eV

  energy without entropy =     -479.86683577  energy(sigma->0) =     -479.86683577


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




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


    POTLOK:  cpu time      1.1692: real time      1.1776
    SETDIJ:  cpu time      0.0182: real time      0.0182
     EDDAV:  cpu time     94.2573: real time     94.9903
 BZINTS: Fermi energy:   -7.101411;  240.000000 electrons
         Band energy:-0.280831E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      4.2618: real time      4.2891
    MIXING:  cpu time      0.0689: real time      0.0693
    --------------------------------------------
      LOOP:  cpu time     99.7800: real time    100.5492

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) :-0.7690345E-05  (-0.1598783E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078148 magnetization 

 Broyden mixing:
  rms(total) = 0.83570E-04    rms(broyden)= 0.83569E-04
  rms(prec ) = 0.11919E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.4937
 48.5459 12.4232  4.5907  2.4761  2.4761  1.8806  1.5241  1.5241  1.1141  1.1141
  1.1906  0.8000  0.8000  0.8860  0.8860  0.9054  0.7557  0.7557  0.7319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266424.18151524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98211074
  PAW double counting   =     21675.77321874   -21725.81338043
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2808.30742937
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86684346 eV

  energy without entropy =     -479.86684346  energy(sigma->0) =     -479.86684346


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




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


    POTLOK:  cpu time      1.1579: real time      1.1653
    SETDIJ:  cpu time      0.0150: real time      0.0150
     EDDAV:  cpu time     93.0602: real time     93.8181
 BZINTS: Fermi energy:   -7.101024;  240.000000 electrons
         Band energy:-0.280815E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      4.2441: real time      4.2703
    MIXING:  cpu time      0.0707: real time      0.0711
    --------------------------------------------
      LOOP:  cpu time     98.5526: real time     99.3446

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) :-0.8523530E-05  (-0.4384166E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078107 magnetization 

 Broyden mixing:
  rms(total) = 0.61071E-04    rms(broyden)= 0.61070E-04
  rms(prec ) = 0.97735E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.6744
 52.8495 13.6148  5.5001  2.5425  2.5425  1.8573  1.5031  1.5031  1.4189  1.4189
  1.2522  0.8022  0.8022  0.9274  0.9274  0.8952  0.8952  0.7651  0.7651  0.7054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266424.34024109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98218444
  PAW double counting   =     21675.79197936   -21725.83214568
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2808.14878112
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86685198 eV

  energy without entropy =     -479.86685198  energy(sigma->0) =     -479.86685198


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




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


    POTLOK:  cpu time      1.1372: real time      1.1434
    SETDIJ:  cpu time      0.0204: real time      0.0205
     EDDAV:  cpu time     96.2559: real time     97.0407
 BZINTS: Fermi energy:   -7.100546;  240.000000 electrons
         Band energy:-0.280800E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      4.2770: real time      4.3101
    MIXING:  cpu time      0.0737: real time      0.0741
    --------------------------------------------
      LOOP:  cpu time    101.7689: real time    102.5935

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.4329617E-05  (-0.4118686E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078094 magnetization 

 Broyden mixing:
  rms(total) = 0.10243E-03    rms(broyden)= 0.10242E-03
  rms(prec ) = 0.12357E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.7494
 56.1460 14.6011  6.0225  3.1917  2.3437  2.3437  1.5043  1.5043  1.6391  1.0736
  1.0736  0.7919  0.7919  0.9648  0.9648  0.9083  0.9083  0.7884  0.7884  0.6936
  0.6936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266424.49208715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98221851
  PAW double counting   =     21675.80836941   -21725.84852056
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2807.99698863
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86685631 eV

  energy without entropy =     -479.86685631  energy(sigma->0) =     -479.86685631


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




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


    POTLOK:  cpu time      1.1518: real time      1.1586
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time     95.0294: real time     95.8037
 BZINTS: Fermi energy:   -7.100447;  240.000000 electrons
         Band energy:-0.280791E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      4.2413: real time      4.2683
    MIXING:  cpu time      0.0746: real time      0.0750
    --------------------------------------------
      LOOP:  cpu time    100.5138: real time    101.3221

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) :-0.2540193E-05  (-0.1791194E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078089 magnetization 

 Broyden mixing:
  rms(total) = 0.12331E-03    rms(broyden)= 0.12331E-03
  rms(prec ) = 0.13929E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.6534
 57.5462 14.9077  6.2134  3.0087  2.3776  2.3776  1.5176  1.5176  1.3585  1.3585
  0.9884  0.9884  0.9845  0.9845  0.8058  0.8058  0.8700  0.8700  0.7691  0.7691
  0.6778  0.6778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266424.58370087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98221208
  PAW double counting   =     21675.79659195   -21725.83673920
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2807.90537491
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86685885 eV

  energy without entropy =     -479.86685885  energy(sigma->0) =     -479.86685885


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




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


    POTLOK:  cpu time      1.1486: real time      1.1546
    SETDIJ:  cpu time      0.0145: real time      0.0145
     EDDAV:  cpu time     88.2148: real time     88.9762
 BZINTS: Fermi energy:   -7.100457;  240.000000 electrons
         Band energy:-0.280786E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      4.2705: real time      4.2967
    MIXING:  cpu time      0.0802: real time      0.0806
    --------------------------------------------
      LOOP:  cpu time     93.7332: real time     94.5272

 eigenvalue-minimisations  :  2256
 total energy-change (2. order) :-0.1149259E-05  (-0.7557911E-08)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078113 magnetization 

 Broyden mixing:
  rms(total) = 0.68040E-04    rms(broyden)= 0.68039E-04
  rms(prec ) = 0.91424E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.6687
 59.4502 15.4883  6.5745  3.1358  2.1915  2.1915  2.3093  1.4518  1.4518  1.6052
  1.1698  1.1698  1.0690  1.0690  0.7962  0.7962  0.8821  0.8821  0.8824  0.7496
  0.7496  0.7289  0.5850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266424.62746002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98218695
  PAW double counting   =     21675.77916680   -21725.81930975
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2807.86159609
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86686000 eV

  energy without entropy =     -479.86686000  energy(sigma->0) =     -479.86686000


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




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


    POTLOK:  cpu time      1.1486: real time      1.1547
    SETDIJ:  cpu time      0.0158: real time      0.0158
     EDDAV:  cpu time     94.2715: real time     95.0305
 BZINTS: Fermi energy:   -7.099925;  240.000000 electrons
         Band energy:-0.280770E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      4.0792: real time      4.3995
    MIXING:  cpu time      0.0999: real time      0.1004
    --------------------------------------------
      LOOP:  cpu time     99.6197: real time    100.7057

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) :-0.5237569E-05  (-0.6803432E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078172 magnetization 

 Broyden mixing:
  rms(total) = 0.14563E-03    rms(broyden)= 0.14563E-03
  rms(prec ) = 0.15545E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.7071
 61.5330 16.3892  7.3165  3.7367  2.4218  2.4218  2.0775  1.6822  1.6822  1.3872
  1.3872  1.0512  1.0512  0.7977  0.7977  0.9154  0.9154  0.9004  0.9004  0.7752
  0.7752  0.7383  0.6934  0.6241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266424.78536840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98213263
  PAW double counting   =     21675.72678581   -21725.76692347
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2807.70364391
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86686524 eV

  energy without entropy =     -479.86686524  energy(sigma->0) =     -479.86686524


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




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


    POTLOK:  cpu time      1.4541: real time      1.5044
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time     95.3584: real time     96.1225
 BZINTS: Fermi energy:   -7.099443;  240.000000 electrons
         Band energy:-0.280757E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      4.2712: real time      4.2990
    MIXING:  cpu time      0.0872: real time      0.0877
    --------------------------------------------
      LOOP:  cpu time    101.1830: real time    102.0257

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) :-0.3342582E-05  (-0.2377347E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078117 magnetization 

 Broyden mixing:
  rms(total) = 0.95138E-04    rms(broyden)= 0.95132E-04
  rms(prec ) = 0.10564E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.6620
 62.7649 16.9101  7.6255  3.9289  2.7489  2.7489  1.8535  1.6737  1.6737  1.3702
  1.3702  1.0740  1.0740  0.9842  0.9842  0.8010  0.8010  0.8183  0.8183  0.8054
  0.8054  0.7839  0.7839  0.7390  0.6093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266424.91461785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98222597
  PAW double counting   =     21675.70702906   -21725.74717769
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2807.57448018
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86686858 eV

  energy without entropy =     -479.86686858  energy(sigma->0) =     -479.86686858


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




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


    POTLOK:  cpu time      1.1505: real time      1.1567
    SETDIJ:  cpu time      0.0151: real time      0.0152
     EDDAV:  cpu time     91.0717: real time     91.8338
 BZINTS: Fermi energy:   -7.099100;  240.000000 electrons
         Band energy:-0.280748E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      4.2349: real time      4.2612
    MIXING:  cpu time      0.0888: real time      0.0892
    --------------------------------------------
      LOOP:  cpu time     96.5656: real time     97.3607

 eigenvalue-minimisations  :  2352
 total energy-change (2. order) :-0.3019864E-05  (-0.9811651E-08)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078065 magnetization 

 Broyden mixing:
  rms(total) = 0.64127E-04    rms(broyden)= 0.64127E-04
  rms(prec ) = 0.75298E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.5826
 63.3541 17.2170  7.9333  4.3450  2.5266  2.5266  1.7194  1.7194  1.7716  1.3721
  1.3721  1.3104  1.3104  1.0479  1.0479  0.9120  0.9120  0.7949  0.7949  0.8219
  0.8219  0.7667  0.7667  0.6797  0.6797  0.6241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266425.00745707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98231037
  PAW double counting   =     21675.69850180   -21725.73865290
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2807.48172592
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86687160 eV

  energy without entropy =     -479.86687160  energy(sigma->0) =     -479.86687160


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




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


    POTLOK:  cpu time      1.1492: real time      1.1550
    SETDIJ:  cpu time      0.0146: real time      0.0147
     EDDAV:  cpu time     94.2936: real time     95.0654
 BZINTS: Fermi energy:   -7.098512;  240.000000 electrons
         Band energy:-0.280736E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      4.5371: real time      4.5778
    MIXING:  cpu time      0.1764: real time      0.1771
    --------------------------------------------
      LOOP:  cpu time    100.1756: real time    100.9947

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) :-0.4367826E-05  (-0.6685306E-08)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078077 magnetization 

 Broyden mixing:
  rms(total) = 0.35209E-04    rms(broyden)= 0.35207E-04
  rms(prec ) = 0.47698E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.6985
 65.0050 18.2727  9.5571  5.1579  3.0537  2.4875  2.4875  1.8751  1.7156  1.7156
  1.3483  1.3483  1.0829  1.0829  1.0405  1.0405  0.7994  0.7994  0.8985  0.8985
  0.8302  0.8302  0.7389  0.7389  0.7160  0.7160  0.6231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266425.13164281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98242192
  PAW double counting   =     21675.72915956   -21725.76930144
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2807.35766531
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86687597 eV

  energy without entropy =     -479.86687597  energy(sigma->0) =     -479.86687597


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




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


    POTLOK:  cpu time      1.1717: real time      1.1806
    SETDIJ:  cpu time      0.0064: real time      0.0067
     EDDAV:  cpu time     94.3174: real time     95.0748
 BZINTS: Fermi energy:   -7.096625;  240.000000 electrons
         Band energy:-0.280719E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      4.2376: real time      4.2737
    MIXING:  cpu time      0.0965: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time     99.8343: real time    100.6378

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) :-0.5259997E-05  (-0.9712639E-08)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078046 magnetization 

 Broyden mixing:
  rms(total) = 0.60324E-04    rms(broyden)= 0.60323E-04
  rms(prec ) = 0.65023E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.7087
 65.9290 19.1872 10.8757  5.7779  3.3142  2.2196  2.2196  1.7867  1.7867  1.7124
  1.3565  1.3565  1.3312  1.3312  1.0863  1.0863  0.7962  0.7962  0.9175  0.9175
  0.8836  0.8532  0.8532  0.7506  0.7506  0.7032  0.6319  0.6319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266425.30225302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98257027
  PAW double counting   =     21675.74951462   -21725.78965394
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2807.18721126
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86688123 eV

  energy without entropy =     -479.86688123  energy(sigma->0) =     -479.86688123


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




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


    POTLOK:  cpu time      1.1289: real time      1.1348
    SETDIJ:  cpu time      0.0144: real time      0.0144
     EDDAV:  cpu time     91.8861: real time     92.6589
 BZINTS: Fermi energy:   -7.090157;  240.000000 electrons
         Band energy:-0.280714E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      4.2684: real time      4.2949
    MIXING:  cpu time      0.1042: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time     97.4066: real time     98.2125

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) :-0.1357199E-05  (-0.5104671E-08)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078060 magnetization 

 Broyden mixing:
  rms(total) = 0.27935E-04    rms(broyden)= 0.27934E-04
  rms(prec ) = 0.34987E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.6392
 66.3934 19.7491 11.3176  6.0418  3.3715  2.1506  2.1506  1.8486  1.8486  1.6787
  1.6787  1.3561  1.3561  1.4409  1.0546  1.0546  0.7965  0.7965  0.9136  0.9136
  0.8674  0.8337  0.8337  0.7753  0.7753  0.6839  0.6085  0.6244  0.6244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266425.35437528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98260129
  PAW double counting   =     21675.74621378   -21725.78634866
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2807.13512582
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86688258 eV

  energy without entropy =     -479.86688258  energy(sigma->0) =     -479.86688258


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




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


    POTLOK:  cpu time      1.1256: real time      1.1317
    SETDIJ:  cpu time      0.0174: real time      0.0174
     EDDAV:  cpu time     86.7041: real time     87.3937
 BZINTS: Fermi energy:   -7.089451;  240.000000 electrons
         Band energy:-0.280710E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      4.2454: real time      4.2713
    MIXING:  cpu time      0.1044: real time      0.1049
    --------------------------------------------
      LOOP:  cpu time     92.2015: real time     92.9237

 eigenvalue-minimisations  :  2208
 total energy-change (2. order) :-0.1066575E-05  (-0.1484543E-08)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078039 magnetization 

 Broyden mixing:
  rms(total) = 0.30192E-04    rms(broyden)= 0.30192E-04
  rms(prec ) = 0.35763E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.9286
 68.8547 24.1945 13.8647  6.9555  4.0499  2.5582  2.5582  1.7261  1.7261  1.7223
  1.7223  1.3206  1.3206  1.3855  1.3855  1.0647  1.0647  0.9249  0.9249  0.7972
  0.7972  0.8912  0.8912  0.8374  0.8374  0.7359  0.7359  0.6981  0.6981  0.6149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266425.38972134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98265841
  PAW double counting   =     21675.75476526   -21725.79490136
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2807.09983673
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86688365 eV

  energy without entropy =     -479.86688365  energy(sigma->0) =     -479.86688365


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




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


    POTLOK:  cpu time      1.1306: real time      1.1361
    SETDIJ:  cpu time      0.0196: real time      0.0196
     EDDAV:  cpu time     91.8571: real time     92.6627
 BZINTS: Fermi energy:   -7.088674;  240.000000 electrons
         Band energy:-0.280704E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      4.2772: real time      4.3031
    MIXING:  cpu time      0.1104: real time      0.1110
    --------------------------------------------
      LOOP:  cpu time     97.3995: real time     98.2372

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.1261455E-05  (-0.2209955E-08)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078044 magnetization 

 Broyden mixing:
  rms(total) = 0.36121E-04    rms(broyden)= 0.36121E-04
  rms(prec ) = 0.39546E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.0650
 70.7683 28.8281 14.8483  7.3037  4.1748  2.6134  2.6134  1.8547  1.8547  1.6396
  1.6396  1.5388  1.5388  1.3281  1.3281  1.0655  1.0655  0.9266  0.9266  0.7972
  0.7972  0.8690  0.8690  0.8032  0.8032  0.7595  0.7595  0.7162  0.7162  0.6610
  0.6081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266425.45267736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98272849
  PAW double counting   =     21675.76005386   -21725.80018726
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2807.03695476
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86688491 eV

  energy without entropy =     -479.86688491  energy(sigma->0) =     -479.86688491


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




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


    POTLOK:  cpu time      1.1300: real time      1.1361
    SETDIJ:  cpu time      0.0182: real time      0.0183
     EDDAV:  cpu time     85.5122: real time     86.2031
 BZINTS: Fermi energy:   -7.090848;  240.000000 electrons
         Band energy:-0.280702E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time     86.6651: real time     87.3622

 eigenvalue-minimisations  :  2176
 total energy-change (2. order) :-0.2243032E-06  (-0.2452487E-08)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078044 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.62550237
  Ewald energy   TEWEN  =    257673.49427336
  -Hartree energ DENC   =   -266425.47167266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98274067
  PAW double counting   =     21675.75275856   -21725.79289184
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2807.01797196
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86688514 eV

  energy without entropy =     -479.86688514  energy(sigma->0) =     -479.86688514


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




 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 -58.9604       2 -58.9816       3 -58.9604       4 -58.9799       5 -58.9799
       6 -58.9798       7 -58.9798       8 -58.9798       9 -58.9796      10 -58.9798
      11 -58.9799      12 -58.9798      13 -58.9796      14 -58.9710      15 -58.9816
      16 -58.9791      17 -58.9798      18 -58.9795      19 -58.9714      20 -58.9791
      21 -58.9799      22 -58.9795      23 -58.9714      24 -58.9711      25 -42.6512
      26 -42.6509      27 -42.6509      28 -42.6513      29 -42.6511      30 -42.6512
      31 -42.6658      32 -42.6513      33 -42.6511      34 -42.6513      35 -42.6839
      36 -42.6457      37 -42.6506      38 -42.6457      39 -42.6839      40 -42.6512
      41 -42.6509      42 -42.6638      43 -42.6513      44 -42.6511      45 -42.6506
      46 -42.6509      47 -42.6658      48 -42.6638      49 -72.5775      50 -72.5699
      51 -72.5743      52 -72.5701      53 -72.5694      54 -72.5702      55 -72.5698
      56 -72.5775      57 -72.5701      58 -72.5743      59 -72.5699      60 -72.5694
      61 -72.5701      62 -72.5699      63 -72.5701      64 -72.5701      65 -72.5702
      66 -72.5702      67 -72.5735      68 -72.5702      69 -72.5701      70 -72.5701
      71 -72.5701      72 -72.5735
 
 
 
 E-fermi :  -7.0908     XC(G=0):  -2.7488     alpha+bet : -1.8613

 Fermi energy:        -7.0908478391

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.8797      2.00000
      2     -21.8612      2.00000
      3     -21.8339      2.00000
      4     -21.8018      2.00000
      5     -21.7725      2.00000
      6     -21.7719      2.00000
      7     -21.7699      2.00000
      8     -21.7614      2.00000
      9     -21.7592      2.00000
     10     -21.7454      2.00000
     11     -21.7454      2.00000
     12     -21.7377      2.00000
     13     -21.7267      2.00000
     14     -21.7255      2.00000
     15     -21.7164      2.00000
     16     -21.7093      2.00000
     17     -21.7079      2.00000
     18     -21.7041      2.00000
     19     -21.7002      2.00000
     20     -21.6854      2.00000
     21     -21.6655      2.00000
     22     -21.6483      2.00000
     23     -21.6355      2.00000
     24     -21.6281      2.00000
     25     -12.8912      2.00000
     26     -12.8847      2.00000
     27     -12.8792      2.00000
     28     -12.8776      2.00000
     29     -12.8747      2.00000
     30     -12.8700      2.00000
     31     -12.8638      2.00000
     32     -12.8603      2.00000
     33     -12.8568      2.00000
     34     -12.8473      2.00000
     35     -12.8425      2.00000
     36     -12.8407      2.00000
     37     -12.8363      2.00000
     38     -12.8359      2.00000
     39     -12.8289      2.00000
     40     -12.8279      2.00000
     41     -12.8236      2.00000
     42     -12.8232      2.00000
     43     -12.8195      2.00000
     44     -12.8189      2.00000
     45     -12.8131      2.00000
     46     -12.8130      2.00000
     47     -12.8104      2.00000
     48     -12.8101      2.00000
     49      -8.9752      2.00000
     50      -8.9752      2.00000
     51      -8.9401      2.00000
     52      -8.9401      2.00000
     53      -8.9350      2.00000
     54      -8.9337      2.00000
     55      -8.9217      2.00000
     56      -8.9031      2.00000
     57      -8.8956      2.00000
     58      -8.8944      2.00000
     59      -8.8820      2.00000
     60      -8.8656      2.00000
     61      -8.8621      2.00000
     62      -8.8603      2.00000
     63      -8.8566      2.00000
     64      -8.8550      2.00000
     65      -8.8509      2.00000
     66      -8.8319      2.00000
     67      -8.8255      2.00000
     68      -8.8138      2.00000
     69      -8.7821      2.00000
     70      -8.7454      2.00000
     71      -8.7113      2.00000
     72      -8.6873      2.00000
     73      -8.4710      2.00000
     74      -8.4619      2.00000
     75      -8.3550      2.00000
     76      -8.3405      2.00000
     77      -8.3395      2.00000
     78      -8.3176      2.00000
     79      -8.3135      2.00000
     80      -8.3072      2.00000
     81      -8.2892      2.00000
     82      -8.2863      2.00000
     83      -8.2337      2.00000
     84      -8.1634      2.00000
     85      -8.1084      2.00000
     86      -8.0562      2.00000
     87      -8.0509      2.00000
     88      -7.9505      2.00000
     89      -7.9408      2.00000
     90      -7.9225      2.00000
     91      -7.8811      2.00000
     92      -7.8638      2.00000
     93      -7.7997      2.00000
     94      -7.7877      2.00000
     95      -7.7127      2.00000
     96      -7.6700      2.00000
     97      -7.6598      2.00000
     98      -7.5568      2.00000
     99      -7.5538      2.00000
    100      -7.5325      2.00000
    101      -7.4662      2.00000
    102      -7.4547      2.00000
    103      -7.3967      2.00000
    104      -7.3644      2.00000
    105      -7.3565      2.00000
    106      -7.3508      2.00000
    107      -7.3199      2.00000
    108      -7.2947      2.00000
    109      -7.2947      2.00000
    110      -7.2676      2.00000
    111      -7.2367      2.00000
    112      -7.2244      2.00000
    113      -7.2147      2.00000
    114      -7.2013      2.00000
    115      -7.1900      2.00000
    116      -7.1658      2.00000
    117      -7.1347      2.00000
    118      -7.1337      2.00000
    119      -7.1291      2.00000
    120      -7.1052      2.00000
    121       0.0701      0.00000
    122       0.0781      0.00000
    123       0.1865      0.00000
    124       0.1901      0.00000
    125       0.2032      0.00000
    126       0.2285      0.00000
    127       0.2388      0.00000
    128       0.2455      0.00000
    129       0.2515      0.00000
    130       0.2832      0.00000
    131       0.3084      0.00000
    132       0.3444      0.00000
    133       0.4084      0.00000
    134       0.4597      0.00000
    135       0.4702      0.00000
    136       0.5976      0.00000
    137       0.6497      0.00000
    138       0.6706      0.00000
    139       0.6812      0.00000
    140       0.7054      0.00000
    141       0.7579      0.00000
    142       0.7624      0.00000
    143       0.8405      0.00000
    144       0.8848      0.00000
    145       0.9434      0.00000
    146       1.0121      0.00000
    147       1.1192      0.00000
    148       1.1580      0.00000
    149       1.1634      0.00000
    150       1.2372      0.00000
    151       1.2426      0.00000
    152       1.2700      0.00000
    153       1.3113      0.00000
    154       1.3703      0.00000
    155       1.3875      0.00000
    156       1.4143      0.00000
    157       1.4295      0.00000
    158       1.4844      0.00000
    159       1.5203      0.00000
    160       1.5884      0.00000

 k-point     2 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.8742      2.00000
      2     -21.8560      2.00000
      3     -21.8293      2.00000
      4     -21.8041      2.00000
      5     -21.7979      2.00000
      6     -21.7904      2.00000
      7     -21.7706      2.00000
      8     -21.7664      2.00000
      9     -21.7482      2.00000
     10     -21.7435      2.00000
     11     -21.7389      2.00000
     12     -21.7336      2.00000
     13     -21.7282      2.00000
     14     -21.7216      2.00000
     15     -21.7189      2.00000
     16     -21.7097      2.00000
     17     -21.7052      2.00000
     18     -21.6915      2.00000
     19     -21.6887      2.00000
     20     -21.6825      2.00000
     21     -21.6690      2.00000
     22     -21.6524      2.00000
     23     -21.6398      2.00000
     24     -21.6324      2.00000
     25     -12.8913      2.00000
     26     -12.8860      2.00000
     27     -12.8837      2.00000
     28     -12.8761      2.00000
     29     -12.8729      2.00000
     30     -12.8688      2.00000
     31     -12.8609      2.00000
     32     -12.8598      2.00000
     33     -12.8575      2.00000
     34     -12.8467      2.00000
     35     -12.8424      2.00000
     36     -12.8410      2.00000
     37     -12.8389      2.00000
     38     -12.8364      2.00000
     39     -12.8318      2.00000
     40     -12.8266      2.00000
     41     -12.8258      2.00000
     42     -12.8241      2.00000
     43     -12.8198      2.00000
     44     -12.8190      2.00000
     45     -12.8156      2.00000
     46     -12.8139      2.00000
     47     -12.8053      2.00000
     48     -12.8050      2.00000
     49      -9.0087      2.00000
     50      -8.9704      2.00000
     51      -8.9588      2.00000
     52      -8.9380      2.00000
     53      -8.9322      2.00000
     54      -8.9266      2.00000
     55      -8.9211      2.00000
     56      -8.9115      2.00000
     57      -8.8939      2.00000
     58      -8.8874      2.00000
     59      -8.8833      2.00000
     60      -8.8741      2.00000
     61      -8.8540      2.00000
     62      -8.8527      2.00000
     63      -8.8483      2.00000
     64      -8.8415      2.00000
     65      -8.8341      2.00000
     66      -8.8272      2.00000
     67      -8.8147      2.00000
     68      -8.8033      2.00000
     69      -8.7847      2.00000
     70      -8.7541      2.00000
     71      -8.7235      2.00000
     72      -8.7006      2.00000
     73      -8.5210      2.00000
     74      -8.4966      2.00000
     75      -8.4306      2.00000
     76      -8.3913      2.00000
     77      -8.3483      2.00000
     78      -8.3434      2.00000
     79      -8.3136      2.00000
     80      -8.2756      2.00000
     81      -8.2401      2.00000
     82      -8.2049      2.00000
     83      -8.1501      2.00000
     84      -8.1219      2.00000
     85      -8.1022      2.00000
     86      -8.0317      2.00000
     87      -8.0151      2.00000
     88      -7.9612      2.00000
     89      -7.9326      2.00000
     90      -7.9092      2.00000
     91      -7.8942      2.00000
     92      -7.8514      2.00000
     93      -7.8116      2.00000
     94      -7.7721      2.00000
     95      -7.7105      2.00000
     96      -7.6733      2.00000
     97      -7.6440      2.00000
     98      -7.5778      2.00000
     99      -7.5761      2.00000
    100      -7.5197      2.00000
    101      -7.5137      2.00000
    102      -7.4710      2.00000
    103      -7.4562      2.00000
    104      -7.4187      2.00000
    105      -7.3855      2.00000
    106      -7.3537      2.00000
    107      -7.3429      2.00000
    108      -7.3114      2.00000
    109      -7.2779      2.00000
    110      -7.2344      2.00000
    111      -7.2333      2.00000
    112      -7.2164      2.00000
    113      -7.2052      2.00000
    114      -7.1853      2.00000
    115      -7.1605      2.00000
    116      -7.1390      2.00000
    117      -7.1376      2.00000
    118      -7.1280      2.00000
    119      -7.1233      2.00000
    120      -7.1142      2.00000
    121       0.0045      0.00000
    122       0.0289      0.00000
    123       0.0988      0.00000
    124       0.1591      0.00000
    125       0.1663      0.00000
    126       0.1960      0.00000
    127       0.2535      0.00000
    128       0.2804      0.00000
    129       0.2935      0.00000
    130       0.3570      0.00000
    131       0.3943      0.00000
    132       0.4037      0.00000
    133       0.4342      0.00000
    134       0.4728      0.00000
    135       0.5134      0.00000
    136       0.5989      0.00000
    137       0.6199      0.00000
    138       0.6555      0.00000
    139       0.6768      0.00000
    140       0.7231      0.00000
    141       0.7545      0.00000
    142       0.8091      0.00000
    143       0.8842      0.00000
    144       0.9319      0.00000
    145       1.0030      0.00000
    146       1.0480      0.00000
    147       1.0676      0.00000
    148       1.1076      0.00000
    149       1.1447      0.00000
    150       1.1784      0.00000
    151       1.2198      0.00000
    152       1.2622      0.00000
    153       1.2829      0.00000
    154       1.3174      0.00000
    155       1.3802      0.00000
    156       1.4187      0.00000
    157       1.4320      0.00000
    158       1.4848      0.00000
    159       1.5172      0.00000
    160       1.5423      0.00000

 k-point     3 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -21.8583      2.00000
      2     -21.8413      2.00000
      3     -21.8338      2.00000
      4     -21.8195      2.00000
      5     -21.8150      2.00000
      6     -21.7964      2.00000
      7     -21.7861      2.00000
      8     -21.7695      2.00000
      9     -21.7581      2.00000
     10     -21.7431      2.00000
     11     -21.7348      2.00000
     12     -21.7275      2.00000
     13     -21.7252      2.00000
     14     -21.7174      2.00000
     15     -21.7112      2.00000
     16     -21.7047      2.00000
     17     -21.6940      2.00000
     18     -21.6854      2.00000
     19     -21.6789      2.00000
     20     -21.6700      2.00000
     21     -21.6647      2.00000
     22     -21.6616      2.00000
     23     -21.6518      2.00000
     24     -21.6445      2.00000
     25     -12.8911      2.00000
     26     -12.8897      2.00000
     27     -12.8829      2.00000
     28     -12.8799      2.00000
     29     -12.8722      2.00000
     30     -12.8657      2.00000
     31     -12.8596      2.00000
     32     -12.8567      2.00000
     33     -12.8533      2.00000
     34     -12.8480      2.00000
     35     -12.8462      2.00000
     36     -12.8407      2.00000
     37     -12.8392      2.00000
     38     -12.8382      2.00000
     39     -12.8359      2.00000
     40     -12.8281      2.00000
     41     -12.8267      2.00000
     42     -12.8243      2.00000
     43     -12.8211      2.00000
     44     -12.8196      2.00000
     45     -12.8173      2.00000
     46     -12.8101      2.00000
     47     -12.8018      2.00000
     48     -12.8000      2.00000
     49      -9.0161      2.00000
     50      -8.9954      2.00000
     51      -8.9769      2.00000
     52      -8.9606      2.00000
     53      -8.9358      2.00000
     54      -8.9304      2.00000
     55      -8.9203      2.00000
     56      -8.9138      2.00000
     57      -8.8908      2.00000
     58      -8.8819      2.00000
     59      -8.8783      2.00000
     60      -8.8513      2.00000
     61      -8.8499      2.00000
     62      -8.8466      2.00000
     63      -8.8384      2.00000
     64      -8.8136      2.00000
     65      -8.8103      2.00000
     66      -8.8060      2.00000
     67      -8.7990      2.00000
     68      -8.7858      2.00000
     69      -8.7768      2.00000
     70      -8.7691      2.00000
     71      -8.7520      2.00000
     72      -8.7367      2.00000
     73      -8.5927      2.00000
     74      -8.5479      2.00000
     75      -8.5109      2.00000
     76      -8.3995      2.00000
     77      -8.3683      2.00000
     78      -8.3116      2.00000
     79      -8.2770      2.00000
     80      -8.2677      2.00000
     81      -8.1908      2.00000
     82      -8.1764      2.00000
     83      -8.1520      2.00000
     84      -8.1269      2.00000
     85      -8.0376      2.00000
     86      -8.0180      2.00000
     87      -7.9051      2.00000
     88      -7.9010      2.00000
     89      -7.8850      2.00000
     90      -7.8825      2.00000
     91      -7.8639      2.00000
     92      -7.8324      2.00000
     93      -7.7754      2.00000
     94      -7.7575      2.00000
     95      -7.7148      2.00000
     96      -7.7083      2.00000
     97      -7.6861      2.00000
     98      -7.6488      2.00000
     99      -7.6304      2.00000
    100      -7.5981      2.00000
    101      -7.5655      2.00000
    102      -7.5099      2.00000
    103      -7.4895      2.00000
    104      -7.4195      2.00000
    105      -7.4130      2.00000
    106      -7.4007      2.00000
    107      -7.3250      2.00000
    108      -7.3196      2.00000
    109      -7.2669      2.00000
    110      -7.2467      2.00000
    111      -7.2332      2.00000
    112      -7.2010      2.00000
    113      -7.1821      2.00000
    114      -7.1472      2.00000
    115      -7.1448      2.00000
    116      -7.1433      2.00000
    117      -7.1269      2.00000
    118      -7.1227      2.00000
    119      -7.1111      2.00000
    120      -7.1045      2.00000
    121      -0.0558      0.00000
    122      -0.0324      0.00000
    123       0.0197      0.00000
    124       0.1259      0.00000
    125       0.1324      0.00000
    126       0.2469      0.00000
    127       0.2628      0.00000
    128       0.2973      0.00000
    129       0.3257      0.00000
    130       0.3538      0.00000
    131       0.3720      0.00000
    132       0.4099      0.00000
    133       0.4596      0.00000
    134       0.5441      0.00000
    135       0.6176      0.00000
    136       0.6532      0.00000
    137       0.6779      0.00000
    138       0.7174      0.00000
    139       0.7468      0.00000
    140       0.7691      0.00000
    141       0.8117      0.00000
    142       0.8673      0.00000
    143       0.8928      0.00000
    144       0.9057      0.00000
    145       0.9428      0.00000
    146       0.9774      0.00000
    147       1.0218      0.00000
    148       1.0560      0.00000
    149       1.1125      0.00000
    150       1.1617      0.00000
    151       1.1753      0.00000
    152       1.2845      0.00000
    153       1.3236      0.00000
    154       1.3486      0.00000
    155       1.3623      0.00000
    156       1.3811      0.00000
    157       1.4575      0.00000
    158       1.4797      0.00000
    159       1.5556      0.00000
    160       1.5785      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.8385      2.00000
      2     -21.8224      2.00000
      3     -21.7987      2.00000
      4     -21.7711      2.00000
      5     -21.7483      2.00000
      6     -21.7478      2.00000
      7     -21.7441      2.00000
      8     -21.7390      2.00000
      9     -21.7368      2.00000
     10     -21.7256      2.00000
     11     -21.7245      2.00000
     12     -21.7177      2.00000
     13     -21.7098      2.00000
     14     -21.7080      2.00000
     15     -21.7006      2.00000
     16     -21.6943      2.00000
     17     -21.6939      2.00000
     18     -21.6911      2.00000
     19     -21.6866      2.00000
     20     -21.6747      2.00000
     21     -21.6597      2.00000
     22     -21.6470      2.00000
     23     -21.6380      2.00000
     24     -21.6332      2.00000
     25     -13.1433      2.00000
     26     -13.1430      2.00000
     27     -13.1343      2.00000
     28     -13.1314      2.00000
     29     -13.1302      2.00000
     30     -13.1289      2.00000
     31     -13.1203      2.00000
     32     -13.1161      2.00000
     33     -13.1151      2.00000
     34     -13.1143      2.00000
     35     -13.1078      2.00000
     36     -13.1076      2.00000
     37     -13.1012      2.00000
     38     -13.0995      2.00000
     39     -13.0959      2.00000
     40     -13.0949      2.00000
     41     -13.0856      2.00000
     42     -13.0847      2.00000
     43     -13.0835      2.00000
     44     -13.0833      2.00000
     45     -13.0756      2.00000
     46     -13.0754      2.00000
     47     -13.0736      2.00000
     48     -13.0733      2.00000
     49      -8.5590      2.00000
     50      -8.5588      2.00000
     51      -8.5291      2.00000
     52      -8.5281      2.00000
     53      -8.4937      2.00000
     54      -8.4931      2.00000
     55      -8.4872      2.00000
     56      -8.4872      2.00000
     57      -8.4796      2.00000
     58      -8.4785      2.00000
     59      -8.4756      2.00000
     60      -8.4755      2.00000
     61      -8.4727      2.00000
     62      -8.4725      2.00000
     63      -8.4609      2.00000
     64      -8.4549      2.00000
     65      -8.4320      2.00000
     66      -8.4215      2.00000
     67      -8.4201      2.00000
     68      -8.4036      2.00000
     69      -8.3761      2.00000
     70      -8.3562      2.00000
     71      -8.3211      2.00000
     72      -8.2947      2.00000
     73      -8.2797      2.00000
     74      -8.2787      2.00000
     75      -8.2187      2.00000
     76      -8.1905      2.00000
     77      -8.1888      2.00000
     78      -8.1819      2.00000
     79      -8.1654      2.00000
     80      -8.1476      2.00000
     81      -8.1235      2.00000
     82      -8.1231      2.00000
     83      -8.0653      2.00000
     84      -8.0060      2.00000
     85      -7.9700      2.00000
     86      -7.9207      2.00000
     87      -7.9169      2.00000
     88      -7.8499      2.00000
     89      -7.8356      2.00000
     90      -7.8142      2.00000
     91      -7.7817      2.00000
     92      -7.7746      2.00000
     93      -7.7126      2.00000
     94      -7.7038      2.00000
     95      -7.6550      2.00000
     96      -7.6036      2.00000
     97      -7.6027      2.00000
     98      -7.5219      2.00000
     99      -7.5209      2.00000
    100      -7.5102      2.00000
    101      -7.4497      2.00000
    102      -7.4415      2.00000
    103      -7.4005      2.00000
    104      -7.3904      2.00000
    105      -7.3740      2.00000
    106      -7.3739      2.00000
    107      -7.3592      2.00000
    108      -7.3463      2.00000
    109      -7.3276      2.00000
    110      -7.3179      2.00000
    111      -7.3016      2.00000
    112      -7.2893      2.00000
    113      -7.2781      2.00000
    114      -7.2704      2.00000
    115      -7.2389      2.00000
    116      -7.2304      2.00000
    117      -7.2260      2.00000
    118      -7.2241      2.00000
    119      -7.2122      2.00000
    120      -7.1940      2.00000
    121      -0.1092      0.00000
    122      -0.1078      0.00000
    123      -0.0761      0.00000
    124      -0.0710      0.00000
    125      -0.0219      0.00000
    126      -0.0141      0.00000
    127      -0.0093      0.00000
    128       0.0146      0.00000
    129       0.0860      0.00000
    130       0.0925      0.00000
    131       0.1151      0.00000
    132       0.1310      0.00000
    133       0.1345      0.00000
    134       0.1478      0.00000
    135       0.1804      0.00000
    136       0.2353      0.00000
    137       0.2776      0.00000
    138       0.2894      0.00000
    139       0.3342      0.00000
    140       0.3622      0.00000
    141       0.3714      0.00000
    142       0.4119      0.00000
    143       0.4600      0.00000
    144       0.4836      0.00000
    145       0.5151      0.00000
    146       0.6008      0.00000
    147       0.6732      0.00000
    148       0.7550      0.00000
    149       0.7906      0.00000
    150       0.8354      0.00000
    151       0.8426      0.00000
    152       0.8426      0.00000
    153       0.8807      0.00000
    154       0.9193      0.00000
    155       0.9398      0.00000
    156       0.9419      0.00000
    157       1.0106      0.00000
    158       1.0608      0.00000
    159       1.0798      0.00000
    160       1.0861      0.00000

 k-point     5 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -21.8339      2.00000
      2     -21.8181      2.00000
      3     -21.7949      2.00000
      4     -21.7749      2.00000
      5     -21.7679      2.00000
      6     -21.7631      2.00000
      7     -21.7461      2.00000
      8     -21.7410      2.00000
      9     -21.7271      2.00000
     10     -21.7236      2.00000
     11     -21.7183      2.00000
     12     -21.7151      2.00000
     13     -21.7100      2.00000
     14     -21.7053      2.00000
     15     -21.7024      2.00000
     16     -21.6939      2.00000
     17     -21.6923      2.00000
     18     -21.6810      2.00000
     19     -21.6781      2.00000
     20     -21.6738      2.00000
     21     -21.6625      2.00000
     22     -21.6503      2.00000
     23     -21.6413      2.00000
     24     -21.6365      2.00000
     25     -13.1443      2.00000
     26     -13.1385      2.00000
     27     -13.1355      2.00000
     28     -13.1325      2.00000
     29     -13.1296      2.00000
     30     -13.1273      2.00000
     31     -13.1202      2.00000
     32     -13.1173      2.00000
     33     -13.1165      2.00000
     34     -13.1144      2.00000
     35     -13.1090      2.00000
     36     -13.1070      2.00000
     37     -13.1031      2.00000
     38     -13.0988      2.00000
     39     -13.0976      2.00000
     40     -13.0920      2.00000
     41     -13.0905      2.00000
     42     -13.0895      2.00000
     43     -13.0844      2.00000
     44     -13.0815      2.00000
     45     -13.0793      2.00000
     46     -13.0769      2.00000
     47     -13.0663      2.00000
     48     -13.0660      2.00000
     49      -8.5859      2.00000
     50      -8.5530      2.00000
     51      -8.5217      2.00000
     52      -8.5143      2.00000
     53      -8.5105      2.00000
     54      -8.5011      2.00000
     55      -8.4948      2.00000
     56      -8.4931      2.00000
     57      -8.4843      2.00000
     58      -8.4822      2.00000
     59      -8.4797      2.00000
     60      -8.4788      2.00000
     61      -8.4625      2.00000
     62      -8.4606      2.00000
     63      -8.4587      2.00000
     64      -8.4429      2.00000
     65      -8.4398      2.00000
     66      -8.4317      2.00000
     67      -8.4141      2.00000
     68      -8.4058      2.00000
     69      -8.3755      2.00000
     70      -8.3566      2.00000
     71      -8.3347      2.00000
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     75      -8.2452      2.00000
     76      -8.2335      2.00000
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     78      -8.1702      2.00000
     79      -8.1584      2.00000
     80      -8.1263      2.00000
     81      -8.0955      2.00000
     82      -8.0628      2.00000
     83      -8.0211      2.00000
     84      -7.9783      2.00000
     85      -7.9675      2.00000
     86      -7.9052      2.00000
     87      -7.8898      2.00000
     88      -7.8579      2.00000
     89      -7.8338      2.00000
     90      -7.8010      2.00000
     91      -7.7918      2.00000
     92      -7.7625      2.00000
     93      -7.7229      2.00000
     94      -7.6934      2.00000
     95      -7.6514      2.00000
     96      -7.6101      2.00000
     97      -7.5913      2.00000
     98      -7.5437      2.00000
     99      -7.5359      2.00000
    100      -7.4998      2.00000
    101      -7.4940      2.00000
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    117      -7.2222      2.00000
    118      -7.2206      2.00000
    119      -7.2098      2.00000
    120      -7.1972      2.00000
    121      -0.1587      0.00000
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    125      -0.0375      0.00000
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    127       0.0271      0.00000
    128       0.0367      0.00000
    129       0.0826      0.00000
    130       0.1008      0.00000
    131       0.1025      0.00000
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    141       0.4395      0.00000
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    143       0.4971      0.00000
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    145       0.5401      0.00000
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    147       0.6475      0.00000
    148       0.6673      0.00000
    149       0.7181      0.00000
    150       0.7449      0.00000
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    155       1.0032      0.00000
    156       1.0116      0.00000
    157       1.0275      0.00000
    158       1.0558      0.00000
    159       1.0654      0.00000
    160       1.1270      0.00000

 k-point     6 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -21.8205      2.00000
      2     -21.8057      2.00000
      3     -21.7999      2.00000
      4     -21.7872      2.00000
      5     -21.7831      2.00000
      6     -21.7674      2.00000
      7     -21.7581      2.00000
      8     -21.7443      2.00000
      9     -21.7342      2.00000
     10     -21.7221      2.00000
     11     -21.7145      2.00000
     12     -21.7088      2.00000
     13     -21.7075      2.00000
     14     -21.7016      2.00000
     15     -21.6954      2.00000
     16     -21.6916      2.00000
     17     -21.6831      2.00000
     18     -21.6755      2.00000
     19     -21.6716      2.00000
     20     -21.6641      2.00000
     21     -21.6608      2.00000
     22     -21.6579      2.00000
     23     -21.6505      2.00000
     24     -21.6456      2.00000
     25     -13.1424      2.00000
     26     -13.1388      2.00000
     27     -13.1332      2.00000
     28     -13.1316      2.00000
     29     -13.1300      2.00000
     30     -13.1246      2.00000
     31     -13.1224      2.00000
     32     -13.1193      2.00000
     33     -13.1179      2.00000
     34     -13.1139      2.00000
     35     -13.1118      2.00000
     36     -13.1062      2.00000
     37     -13.1045      2.00000
     38     -13.1015      2.00000
     39     -13.0959      2.00000
     40     -13.0943      2.00000
     41     -13.0928      2.00000
     42     -13.0896      2.00000
     43     -13.0888      2.00000
     44     -13.0872      2.00000
     45     -13.0761      2.00000
     46     -13.0726      2.00000
     47     -13.0614      2.00000
     48     -13.0605      2.00000
     49      -8.5889      2.00000
     50      -8.5616      2.00000
     51      -8.5531      2.00000
     52      -8.5243      2.00000
     53      -8.5100      2.00000
     54      -8.5061      2.00000
     55      -8.4973      2.00000
     56      -8.4958      2.00000
     57      -8.4897      2.00000
     58      -8.4863      2.00000
     59      -8.4855      2.00000
     60      -8.4746      2.00000
     61      -8.4693      2.00000
     62      -8.4665      2.00000
     63      -8.4539      2.00000
     64      -8.4415      2.00000
     65      -8.4322      2.00000
     66      -8.4120      2.00000
     67      -8.4036      2.00000
     68      -8.3913      2.00000
     69      -8.3778      2.00000
     70      -8.3646      2.00000
     71      -8.3529      2.00000
     72      -8.3404      2.00000
     73      -8.3318      2.00000
     74      -8.2966      2.00000
     75      -8.2920      2.00000
     76      -8.2191      2.00000
     77      -8.1754      2.00000
     78      -8.1671      2.00000
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     80      -8.1160      2.00000
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     82      -8.0340      2.00000
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     84      -7.9853      2.00000
     85      -7.9182      2.00000
     86      -7.8955      2.00000
     87      -7.8106      2.00000
     88      -7.8075      2.00000
     89      -7.7929      2.00000
     90      -7.7861      2.00000
     91      -7.7750      2.00000
     92      -7.7448      2.00000
     93      -7.7014      2.00000
     94      -7.6844      2.00000
     95      -7.6522      2.00000
     96      -7.6486      2.00000
     97      -7.6343      2.00000
     98      -7.5986      2.00000
     99      -7.5846      2.00000
    100      -7.5576      2.00000
    101      -7.5366      2.00000
    102      -7.4853      2.00000
    103      -7.4745      2.00000
    104      -7.4176      2.00000
    105      -7.4136      2.00000
    106      -7.4022      2.00000
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    110      -7.2930      2.00000
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    113      -7.2419      2.00000
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    118      -7.2172      2.00000
    119      -7.2158      2.00000
    120      -7.2048      2.00000
    121      -0.1949      0.00000
    122      -0.1848      0.00000
    123      -0.1256      0.00000
    124      -0.0767      0.00000
    125      -0.0321      0.00000
    126       0.0372      0.00000
    127       0.0437      0.00000
    128       0.0773      0.00000
    129       0.0840      0.00000
    130       0.0918      0.00000
    131       0.0978      0.00000
    132       0.1073      0.00000
    133       0.1157      0.00000
    134       0.1445      0.00000
    135       0.1975      0.00000
    136       0.2408      0.00000
    137       0.2927      0.00000
    138       0.3398      0.00000
    139       0.3696      0.00000
    140       0.4210      0.00000
    141       0.4364      0.00000
    142       0.4930      0.00000
    143       0.5235      0.00000
    144       0.5429      0.00000
    145       0.5873      0.00000
    146       0.5948      0.00000
    147       0.6096      0.00000
    148       0.6543      0.00000
    149       0.6891      0.00000
    150       0.7229      0.00000
    151       0.7424      0.00000
    152       0.8173      0.00000
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    155       0.9164      0.00000
    156       0.9960      0.00000
    157       1.0486      0.00000
    158       1.0963      0.00000
    159       1.1159      0.00000
    160       1.1607      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.7463      2.00000
      2     -21.7365      2.00000
      3     -21.7228      2.00000
      4     -21.7074      2.00000
      5     -21.7042      2.00000
      6     -21.7040      2.00000
      7     -21.6987      2.00000
      8     -21.6986      2.00000
      9     -21.6929      2.00000
     10     -21.6911      2.00000
     11     -21.6906      2.00000
     12     -21.6834      2.00000
     13     -21.6822      2.00000
     14     -21.6811      2.00000
     15     -21.6761      2.00000
     16     -21.6756      2.00000
     17     -21.6748      2.00000
     18     -21.6716      2.00000
     19     -21.6690      2.00000
     20     -21.6674      2.00000
     21     -21.6669      2.00000
     22     -21.6667      2.00000
     23     -21.6585      2.00000
     24     -21.6585      2.00000
     25     -13.5010      2.00000
     26     -13.5010      2.00000
     27     -13.4869      2.00000
     28     -13.4869      2.00000
     29     -13.4769      2.00000
     30     -13.4748      2.00000
     31     -13.4732      2.00000
     32     -13.4722      2.00000
     33     -13.4672      2.00000
     34     -13.4669      2.00000
     35     -13.4641      2.00000
     36     -13.4636      2.00000
     37     -13.4522      2.00000
     38     -13.4521      2.00000
     39     -13.4504      2.00000
     40     -13.4504      2.00000
     41     -13.4388      2.00000
     42     -13.4388      2.00000
     43     -13.4366      2.00000
     44     -13.4366      2.00000
     45     -13.4284      2.00000
     46     -13.4282      2.00000
     47     -13.4276      2.00000
     48     -13.4275      2.00000
     49      -8.0117      2.00000
     50      -8.0114      2.00000
     51      -8.0021      2.00000
     52      -8.0017      2.00000
     53      -7.9792      2.00000
     54      -7.9764      2.00000
     55      -7.9670      2.00000
     56      -7.9640      2.00000
     57      -7.9607      2.00000
     58      -7.9596      2.00000
     59      -7.9425      2.00000
     60      -7.9351      2.00000
     61      -7.9316      2.00000
     62      -7.9184      2.00000
     63      -7.8958      2.00000
     64      -7.8831      2.00000
     65      -7.8700      2.00000
     66      -7.8644      2.00000
     67      -7.8467      2.00000
     68      -7.8371      2.00000
     69      -7.8260      2.00000
     70      -7.8067      2.00000
     71      -7.7993      2.00000
     72      -7.7848      2.00000
     73      -7.7639      2.00000
     74      -7.7629      2.00000
     75      -7.7496      2.00000
     76      -7.7439      2.00000
     77      -7.7292      2.00000
     78      -7.7266      2.00000
     79      -7.7014      2.00000
     80      -7.6959      2.00000
     81      -7.6875      2.00000
     82      -7.6690      2.00000
     83      -7.6352      2.00000
     84      -7.6224      2.00000
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     86      -7.6008      2.00000
     87      -7.5966      2.00000
     88      -7.5854      2.00000
     89      -7.5763      2.00000
     90      -7.5657      2.00000
     91      -7.5585      2.00000
     92      -7.5524      2.00000
     93      -7.5376      2.00000
     94      -7.5281      2.00000
     95      -7.5262      2.00000
     96      -7.5221      2.00000
     97      -7.5199      2.00000
     98      -7.5099      2.00000
     99      -7.5071      2.00000
    100      -7.5012      2.00000
    101      -7.4997      2.00000
    102      -7.4953      2.00000
    103      -7.4945      2.00000
    104      -7.4815      2.00000
    105      -7.4799      2.00000
    106      -7.4771      2.00000
    107      -7.4764      2.00000
    108      -7.4738      2.00000
    109      -7.4681      2.00000
    110      -7.4592      2.00000
    111      -7.4558      2.00000
    112      -7.4360      2.00000
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    116      -7.4095      2.00000
    117      -7.3989      2.00000
    118      -7.3977      2.00000
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    120      -7.3592      2.00000
    121      -0.3813      0.00000
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    128      -0.2822      0.00000
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    130      -0.2604      0.00000
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    132      -0.2043      0.00000
    133      -0.1974      0.00000
    134      -0.1764      0.00000
    135      -0.1538      0.00000
    136      -0.1434      0.00000
    137      -0.0973      0.00000
    138      -0.0836      0.00000
    139      -0.0491      0.00000
    140       0.0045      0.00000
    141       0.0344      0.00000
    142       0.0566      0.00000
    143       0.0655      0.00000
    144       0.0781      0.00000
    145       0.1022      0.00000
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    148       0.1348      0.00000
    149       0.1352      0.00000
    150       0.1904      0.00000
    151       0.2064      0.00000
    152       0.2393      0.00000
    153       0.2533      0.00000
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    155       0.3198      0.00000
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    157       0.3516      0.00000
    158       0.3663      0.00000
    159       0.3905      0.00000
    160       0.3938      0.00000

 k-point     8 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -21.7440      2.00000
      2     -21.7345      2.00000
      3     -21.7211      2.00000
      4     -21.7163      2.00000
      5     -21.7095      2.00000
      6     -21.7060      2.00000
      7     -21.6999      2.00000
      8     -21.6927      2.00000
      9     -21.6920      2.00000
     10     -21.6895      2.00000
     11     -21.6883      2.00000
     12     -21.6830      2.00000
     13     -21.6807      2.00000
     14     -21.6804      2.00000
     15     -21.6770      2.00000
     16     -21.6758      2.00000
     17     -21.6729      2.00000
     18     -21.6718      2.00000
     19     -21.6700      2.00000
     20     -21.6684      2.00000
     21     -21.6671      2.00000
     22     -21.6663      2.00000
     23     -21.6589      2.00000
     24     -21.6589      2.00000
     25     -13.4991      2.00000
     26     -13.4984      2.00000
     27     -13.4857      2.00000
     28     -13.4853      2.00000
     29     -13.4794      2.00000
     30     -13.4774      2.00000
     31     -13.4742      2.00000
     32     -13.4730      2.00000
     33     -13.4671      2.00000
     34     -13.4669      2.00000
     35     -13.4644      2.00000
     36     -13.4639      2.00000
     37     -13.4543      2.00000
     38     -13.4542      2.00000
     39     -13.4483      2.00000
     40     -13.4482      2.00000
     41     -13.4441      2.00000
     42     -13.4440      2.00000
     43     -13.4376      2.00000
     44     -13.4373      2.00000
     45     -13.4311      2.00000
     46     -13.4309      2.00000
     47     -13.4188      2.00000
     48     -13.4187      2.00000
     49      -8.0444      2.00000
     50      -8.0418      2.00000
     51      -8.0020      2.00000
     52      -7.9938      2.00000
     53      -7.9784      2.00000
     54      -7.9760      2.00000
     55      -7.9701      2.00000
     56      -7.9672      2.00000
     57      -7.9589      2.00000
     58      -7.9489      2.00000
     59      -7.9373      2.00000
     60      -7.9299      2.00000
     61      -7.9177      2.00000
     62      -7.9109      2.00000
     63      -7.9026      2.00000
     64      -7.8869      2.00000
     65      -7.8823      2.00000
     66      -7.8712      2.00000
     67      -7.8468      2.00000
     68      -7.8361      2.00000
     69      -7.8246      2.00000
     70      -7.8011      2.00000
     71      -7.7915      2.00000
     72      -7.7827      2.00000
     73      -7.7634      2.00000
     74      -7.7526      2.00000
     75      -7.7401      2.00000
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     77      -7.7236      2.00000
     78      -7.7064      2.00000
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     80      -7.6933      2.00000
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     84      -7.6380      2.00000
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     99      -7.5080      2.00000
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    121      -0.4625      0.00000
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    124      -0.3281      0.00000
    125      -0.3083      0.00000
    126      -0.2913      0.00000
    127      -0.2841      0.00000
    128      -0.2487      0.00000
    129      -0.2410      0.00000
    130      -0.2246      0.00000
    131      -0.2009      0.00000
    132      -0.1982      0.00000
    133      -0.1695      0.00000
    134      -0.1518      0.00000
    135      -0.1473      0.00000
    136      -0.1150      0.00000
    137      -0.1051      0.00000
    138      -0.0641      0.00000
    139      -0.0268      0.00000
    140      -0.0061      0.00000
    141       0.0063      0.00000
    142       0.0218      0.00000
    143       0.0469      0.00000
    144       0.0707      0.00000
    145       0.0816      0.00000
    146       0.0903      0.00000
    147       0.1106      0.00000
    148       0.1367      0.00000
    149       0.1637      0.00000
    150       0.1933      0.00000
    151       0.2175      0.00000
    152       0.2460      0.00000
    153       0.2565      0.00000
    154       0.2829      0.00000
    155       0.3126      0.00000
    156       0.3190      0.00000
    157       0.3427      0.00000
    158       0.3482      0.00000
    159       0.3594      0.00000
    160       0.3789      0.00000

 k-point     9 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -21.7376      2.00000
      2     -21.7289      2.00000
      3     -21.7279      2.00000
      4     -21.7201      2.00000
      5     -21.7160      2.00000
      6     -21.7088      2.00000
      7     -21.7020      2.00000
      8     -21.6962      2.00000
      9     -21.6891      2.00000
     10     -21.6849      2.00000
     11     -21.6829      2.00000
     12     -21.6803      2.00000
     13     -21.6795      2.00000
     14     -21.6777      2.00000
     15     -21.6773      2.00000
     16     -21.6758      2.00000
     17     -21.6748      2.00000
     18     -21.6724      2.00000
     19     -21.6717      2.00000
     20     -21.6691      2.00000
     21     -21.6666      2.00000
     22     -21.6662      2.00000
     23     -21.6596      2.00000
     24     -21.6595      2.00000
     25     -13.4934      2.00000
     26     -13.4920      2.00000
     27     -13.4861      2.00000
     28     -13.4844      2.00000
     29     -13.4817      2.00000
     30     -13.4810      2.00000
     31     -13.4772      2.00000
     32     -13.4762      2.00000
     33     -13.4666      2.00000
     34     -13.4664      2.00000
     35     -13.4651      2.00000
     36     -13.4648      2.00000
     37     -13.4556      2.00000
     38     -13.4555      2.00000
     39     -13.4487      2.00000
     40     -13.4486      2.00000
     41     -13.4455      2.00000
     42     -13.4453      2.00000
     43     -13.4438      2.00000
     44     -13.4436      2.00000
     45     -13.4270      2.00000
     46     -13.4268      2.00000
     47     -13.4131      2.00000
     48     -13.4131      2.00000
     49      -8.0690      2.00000
     50      -8.0631      2.00000
     51      -8.0268      2.00000
     52      -8.0044      2.00000
     53      -7.9834      2.00000
     54      -7.9776      2.00000
     55      -7.9619      2.00000
     56      -7.9589      2.00000
     57      -7.9571      2.00000
     58      -7.9528      2.00000
     59      -7.9372      2.00000
     60      -7.9320      2.00000
     61      -7.9177      2.00000
     62      -7.9139      2.00000
     63      -7.8941      2.00000
     64      -7.8841      2.00000
     65      -7.8597      2.00000
     66      -7.8529      2.00000
     67      -7.8490      2.00000
     68      -7.8341      2.00000
     69      -7.8209      2.00000
     70      -7.8058      2.00000
     71      -7.7890      2.00000
     72      -7.7736      2.00000
     73      -7.7669      2.00000
     74      -7.7602      2.00000
     75      -7.7423      2.00000
     76      -7.7143      2.00000
     77      -7.7115      2.00000
     78      -7.7050      2.00000
     79      -7.6971      2.00000
     80      -7.6876      2.00000
     81      -7.6724      2.00000
     82      -7.6617      2.00000
     83      -7.6496      2.00000
     84      -7.6336      2.00000
     85      -7.6261      2.00000
     86      -7.6167      2.00000
     87      -7.5955      2.00000
     88      -7.5757      2.00000
     89      -7.5659      2.00000
     90      -7.5648      2.00000
     91      -7.5551      2.00000
     92      -7.5537      2.00000
     93      -7.5482      2.00000
     94      -7.5453      2.00000
     95      -7.5386      2.00000
     96      -7.5259      2.00000
     97      -7.5186      2.00000
     98      -7.5127      2.00000
     99      -7.5063      2.00000
    100      -7.5011      2.00000
    101      -7.4968      2.00000
    102      -7.4946      2.00000
    103      -7.4933      2.00000
    104      -7.4881      2.00000
    105      -7.4803      2.00000
    106      -7.4741      2.00000
    107      -7.4681      2.00000
    108      -7.4639      2.00000
    109      -7.4578      2.00000
    110      -7.4538      2.00000
    111      -7.4462      2.00000
    112      -7.4339      2.00000
    113      -7.4318      2.00000
    114      -7.4284      2.00000
    115      -7.4162      2.00000
    116      -7.4144      2.00000
    117      -7.4007      2.00000
    118      -7.3953      2.00000
    119      -7.3880      2.00000
    120      -7.3765      2.00000
    121      -0.5098      0.00000
    122      -0.4975      0.00000
    123      -0.3930      0.00000
    124      -0.3628      0.00000
    125      -0.2614      0.00000
    126      -0.2444      0.00000
    127      -0.2393      0.00000
    128      -0.2311      0.00000
    129      -0.2264      0.00000
    130      -0.1906      0.00000
    131      -0.1766      0.00000
    132      -0.1674      0.00000
    133      -0.1589      0.00000
    134      -0.1242      0.00000
    135      -0.1221      0.00000
    136      -0.1104      0.00000
    137      -0.0873      0.00000
    138      -0.0663      0.00000
    139      -0.0368      0.00000
    140      -0.0093      0.00000
    141       0.0162      0.00000
    142       0.0402      0.00000
    143       0.0455      0.00000
    144       0.0527      0.00000
    145       0.0754      0.00000
    146       0.0842      0.00000
    147       0.1041      0.00000
    148       0.1289      0.00000
    149       0.1369      0.00000
    150       0.1887      0.00000
    151       0.2189      0.00000
    152       0.2230      0.00000
    153       0.2350      0.00000
    154       0.2580      0.00000
    155       0.2778      0.00000
    156       0.3255      0.00000
    157       0.3300      0.00000
    158       0.3438      0.00000
    159       0.3617      0.00000
    160       0.3794      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
 10.272  13.661   0.000  -0.005  -0.000  -0.000   0.019   0.000
 13.661  18.167   0.000  -0.006  -0.000  -0.000   0.025   0.000
  0.000   0.000  -4.377  -0.000  -0.000   8.561   0.000   0.000
 -0.005  -0.006  -0.000  -4.407   0.000   0.000   8.607  -0.000
 -0.000  -0.000  -0.000   0.000  -4.377   0.000  -0.000   8.561
 -0.000  -0.000   8.561   0.000   0.000 -18.884  -0.000  -0.000
  0.019   0.025   0.000   8.607  -0.000  -0.000 -18.950   0.000
  0.000   0.000   0.000  -0.000   8.561  -0.000   0.000 -18.884
 total augmentation occupancy for first ion, spin component:           1
  8.584  -3.838   0.000  -1.187  -0.002   0.000  -0.224  -0.000
 -3.838   1.840  -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
 -1.187   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      4.2830: real time      4.3087
    FORLOC:  cpu time      0.3979: real time      0.3998
    FORNL :  cpu time     24.1074: real time     24.3290
    STRESS:  cpu time    123.0712: real time    124.2180
    FORCOR:  cpu time      1.3832: real time      1.3902
    FORHAR:  cpu time      0.6739: real time      0.6774
    MIXING:  cpu time      0.1253: real time      0.1259
    OFIELD:  cpu time      0.0002: real time      0.0003

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

         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      0.2799: real time      0.2812

  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************183378.13767265085.20439************    -0.00000     0.00000
  E(xc)    -940.38968  -939.86240  -904.54676    -0.09021    -0.00000    -0.00000
  Local  366543.64211************************376460.41250     0.00000    -0.00000
  n-local  -334.44052  -334.55326  -463.07158     0.05368     0.00233    -0.00191
  augment    14.32056    14.37024    12.80954    -0.01026     0.00001     0.00001
  Kinetic  4201.18596  4200.61991  3467.65961    -0.19601    -0.00549     0.01160
  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       0.18566     0.11368     0.10050     0.00105     0.00000     0.00000
  in kB       0.10744     0.06579     0.05816     0.00061     0.00000     0.00000
  external pressure =        0.08 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   -.442E-01 0.779E-03 -.672E+01   -.468E-03 -.176E-03 0.123E-03
   -.846E+03 -.341E+03 -.133E+03   0.846E+03 0.341E+03 0.140E+03   0.209E-02 0.317E-03 -.687E+01   0.739E-03 0.316E-03 -.174E-04
   -.108E+04 -.427E+03 -.136E+03   0.108E+04 0.427E+03 0.143E+03   0.442E-01 -.779E-03 -.672E+01   0.384E-03 0.208E-03 0.126E-03
   -.491E+02 -.207E+02 -.133E+03   0.491E+02 0.207E+02 0.140E+03   0.400E-06 -.727E-06 -.686E+01   0.106E-03 0.776E-05 -.134E-03
   0.491E+02 0.207E+02 -.133E+03   -.491E+02 -.207E+02 0.140E+03   -.400E-06 0.727E-06 -.686E+01   -.101E-03 -.465E-04 -.134E-03
   0.344E+03 0.146E+03 -.133E+03   -.344E+03 -.146E+03 0.140E+03   0.261E-04 0.791E-05 -.686E+01   -.562E-03 -.271E-03 -.312E-04
   -.344E+03 -.146E+03 -.133E+03   0.344E+03 0.146E+03 0.140E+03   -.261E-04 -.791E-05 -.686E+01   0.623E-03 0.270E-03 -.299E-04
   0.247E+03 0.104E+03 -.133E+03   -.247E+03 -.104E+03 0.140E+03   0.224E-04 0.892E-05 -.686E+01   -.486E-03 -.167E-03 -.104E-03
   0.545E+03 0.229E+03 -.133E+03   -.545E+03 -.229E+03 0.140E+03   0.136E-03 0.869E-04 -.686E+01   -.789E-03 -.315E-03 0.501E-04
   -.247E+03 -.104E+03 -.133E+03   0.247E+03 0.104E+03 0.140E+03   -.224E-04 -.892E-05 -.686E+01   0.440E-03 0.228E-03 -.106E-03
   0.148E+03 0.622E+02 -.133E+03   -.148E+03 -.622E+02 0.140E+03   0.131E-04 0.201E-05 -.686E+01   -.255E-03 -.100E-03 -.121E-03
   0.443E+03 0.186E+03 -.133E+03   -.443E+03 -.186E+03 0.140E+03   -.299E-04 0.122E-04 -.686E+01   -.699E-03 -.304E-03 0.184E-05
   -.545E+03 -.229E+03 -.133E+03   0.545E+03 0.229E+03 0.140E+03   -.136E-03 -.869E-04 -.686E+01   0.798E-03 0.306E-03 0.504E-04
   -.101E+04 -.455E+03 -.135E+03   0.101E+04 0.455E+03 0.141E+03   0.228E-01 0.228E-01 -.680E+01   0.565E-03 0.219E-03 0.370E-04
   0.846E+03 0.341E+03 -.133E+03   -.846E+03 -.341E+03 0.140E+03   -.209E-02 -.317E-03 -.687E+01   -.742E-03 -.320E-03 -.181E-04
   -.732E+03 -.310E+03 -.133E+03   0.732E+03 0.310E+03 0.140E+03   -.176E-04 0.327E-03 -.686E+01   0.791E-03 0.358E-03 -.795E-04
   -.443E+03 -.186E+03 -.133E+03   0.443E+03 0.186E+03 0.140E+03   0.299E-04 -.122E-04 -.686E+01   0.721E-03 0.293E-03 0.189E-05
   -.640E+03 -.275E+03 -.133E+03   0.640E+03 0.275E+03 0.140E+03   0.186E-03 0.316E-03 -.686E+01   0.800E-03 0.358E-03 0.590E-04
   0.948E+03 0.415E+03 -.135E+03   -.948E+03 -.415E+03 0.141E+03   -.228E-01 -.238E-01 -.680E+01   -.649E-03 -.281E-03 0.213E-03
   0.732E+03 0.310E+03 -.133E+03   -.732E+03 -.310E+03 0.140E+03   0.176E-04 -.327E-03 -.686E+01   -.820E-03 -.341E-03 -.757E-04
   -.148E+03 -.622E+02 -.133E+03   0.148E+03 0.622E+02 0.140E+03   -.131E-04 -.201E-05 -.686E+01   0.279E-03 0.114E-03 -.122E-03
   0.640E+03 0.275E+03 -.133E+03   -.640E+03 -.275E+03 0.140E+03   -.186E-03 -.316E-03 -.686E+01   -.802E-03 -.352E-03 0.561E-04
   -.948E+03 -.415E+03 -.135E+03   0.948E+03 0.415E+03 0.141E+03   0.228E-01 0.238E-01 -.680E+01   0.657E-03 0.252E-03 0.211E-03
   0.101E+04 0.455E+03 -.135E+03   -.101E+04 -.455E+03 0.141E+03   -.228E-01 -.228E-01 -.680E+01   -.557E-03 -.235E-03 0.374E-04
   -.861E+02 -.365E+02 -.325E+02   0.861E+02 0.365E+02 0.385E+02   -.875E-05 -.475E-05 -.603E+01   0.155E-03 0.668E-04 -.955E-05
   -.160E+03 -.687E+02 -.325E+02   0.160E+03 0.687E+02 0.385E+02   0.191E-04 0.513E-04 -.603E+01   0.200E-03 0.863E-04 0.108E-04
   -.136E+03 -.572E+02 -.325E+02   0.136E+03 0.572E+02 0.385E+02   -.559E-05 0.136E-04 -.603E+01   0.197E-03 0.760E-04 0.595E-05
   -.370E+02 -.156E+02 -.325E+02   0.370E+02 0.156E+02 0.385E+02   -.337E-05 -.236E-05 -.603E+01   0.708E-04 0.276E-04 -.339E-04
   -.111E+03 -.465E+02 -.325E+02   0.111E+03 0.465E+02 0.385E+02   -.120E-04 -.104E-04 -.603E+01   0.180E-03 0.732E-04 -.249E-05
   -.617E+02 -.261E+02 -.325E+02   0.617E+02 0.261E+02 0.385E+02   -.582E-05 -.123E-05 -.603E+01   0.109E-03 0.560E-04 -.299E-04
   -.237E+03 -.104E+03 -.328E+02   0.237E+03 0.104E+03 0.388E+02   0.611E-02 0.101E-01 -.603E+01   0.162E-03 0.629E-04 0.525E-04
   -.123E+02 -.517E+01 -.325E+02   0.123E+02 0.517E+01 0.385E+02   -.243E-05 -.193E-05 -.603E+01   0.250E-04 0.152E-05 -.357E-04
   0.861E+02 0.365E+02 -.325E+02   -.861E+02 -.365E+02 0.385E+02   0.875E-05 0.475E-05 -.603E+01   -.141E-03 -.672E-04 -.115E-04
   0.123E+02 0.517E+01 -.325E+02   -.123E+02 -.517E+01 0.385E+02   0.243E-05 0.193E-05 -.603E+01   -.242E-04 -.108E-04 -.356E-04
   0.271E+03 0.107E+03 -.331E+02   -.271E+03 -.107E+03 0.391E+02   -.151E-01 0.741E-03 -.602E+01   -.117E-03 -.439E-04 0.337E-04
   0.211E+03 0.852E+02 -.324E+02   -.211E+03 -.852E+02 0.384E+02   0.280E-02 -.207E-04 -.603E+01   -.184E-03 -.812E-04 -.342E-05
   -.183E+03 -.775E+02 -.325E+02   0.183E+03 0.775E+02 0.385E+02   0.142E-04 0.224E-04 -.603E+01   0.197E-03 0.881E-04 -.169E-04
   -.211E+03 -.852E+02 -.324E+02   0.211E+03 0.852E+02 0.384E+02   -.280E-02 0.207E-04 -.603E+01   0.182E-03 0.803E-04 -.253E-05
   -.271E+03 -.107E+03 -.331E+02   0.271E+03 0.107E+03 0.391E+02   0.151E-01 -.741E-03 -.602E+01   0.979E-04 0.515E-04 0.339E-04
   0.617E+02 0.261E+02 -.325E+02   -.617E+02 -.261E+02 0.385E+02   0.582E-05 0.123E-05 -.603E+01   -.119E-03 -.413E-04 -.293E-04
   0.136E+03 0.572E+02 -.325E+02   -.136E+03 -.572E+02 0.385E+02   0.559E-05 -.136E-04 -.603E+01   -.196E-03 -.781E-04 0.666E-05
   0.252E+03 0.114E+03 -.327E+02   -.252E+03 -.114E+03 0.388E+02   -.607E-02 -.934E-02 -.603E+01   -.138E-03 -.565E-04 0.867E-05
   0.370E+02 0.156E+02 -.325E+02   -.370E+02 -.156E+02 0.385E+02   0.337E-05 0.236E-05 -.603E+01   -.645E-04 -.242E-04 -.322E-04
   0.111E+03 0.465E+02 -.325E+02   -.111E+03 -.465E+02 0.385E+02   0.120E-04 0.104E-04 -.603E+01   -.174E-03 -.759E-04 -.249E-05
   0.183E+03 0.775E+02 -.325E+02   -.183E+03 -.775E+02 0.385E+02   -.142E-04 -.224E-04 -.603E+01   -.203E-03 -.841E-04 -.165E-04
   0.160E+03 0.687E+02 -.325E+02   -.160E+03 -.687E+02 0.385E+02   -.191E-04 -.513E-04 -.603E+01   -.200E-03 -.848E-04 0.111E-04
   0.237E+03 0.104E+03 -.328E+02   -.237E+03 -.104E+03 0.388E+02   -.611E-02 -.101E-01 -.603E+01   -.161E-03 -.700E-04 0.529E-04
   -.252E+03 -.114E+03 -.327E+02   0.252E+03 0.114E+03 0.388E+02   0.607E-02 0.934E-02 -.603E+01   0.139E-03 0.524E-04 0.729E-05
   -.135E+04 -.533E+03 0.145E+03   0.135E+04 0.533E+03 -.182E+03   -.591E-01 0.592E-02 0.373E+02   0.478E-03 0.260E-03 -.197E-03
   -.800E+03 -.344E+03 0.141E+03   0.800E+03 0.344E+03 -.179E+03   -.609E-03 -.148E-03 0.372E+02   0.997E-03 0.449E-03 -.844E-04
   -.119E+04 -.519E+03 0.143E+03   0.119E+04 0.519E+03 -.180E+03   -.130E-01 -.592E-01 0.373E+02   0.828E-03 0.318E-03 -.318E-03
   -.106E+04 -.426E+03 0.141E+03   0.106E+04 0.426E+03 -.178E+03   0.336E-01 -.415E-03 0.372E+02   0.921E-03 0.394E-03 0.191E-04
   -.915E+03 -.388E+03 0.141E+03   0.915E+03 0.388E+03 -.179E+03   -.115E-02 -.328E-03 0.372E+02   0.993E-03 0.447E-03 0.105E-03
   -.185E+03 -.778E+02 0.141E+03   0.185E+03 0.778E+02 -.179E+03   -.736E-04 -.191E-04 0.372E+02   0.347E-03 0.144E-03 0.198E-03
   -.681E+03 -.286E+03 0.141E+03   0.681E+03 0.286E+03 -.179E+03   -.464E-03 -.114E-03 0.372E+02   0.101E-02 0.382E-03 -.597E-04
   0.135E+04 0.533E+03 0.145E+03   -.135E+04 -.533E+03 -.182E+03   0.591E-01 -.592E-02 0.373E+02   -.592E-03 -.217E-03 -.194E-03
   0.106E+04 0.426E+03 0.141E+03   -.106E+04 -.426E+03 -.178E+03   -.336E-01 0.415E-03 0.372E+02   -.922E-03 -.398E-03 0.200E-04
   0.119E+04 0.519E+03 0.143E+03   -.119E+04 -.519E+03 -.180E+03   0.130E-01 0.592E-01 0.373E+02   -.815E-03 -.353E-03 -.321E-03
   0.800E+03 0.344E+03 0.141E+03   -.800E+03 -.344E+03 -.179E+03   0.609E-03 0.148E-03 0.372E+02   -.100E-02 -.441E-03 -.809E-04
   0.915E+03 0.388E+03 0.141E+03   -.915E+03 -.388E+03 -.179E+03   0.115E-02 0.328E-03 0.372E+02   -.103E-02 -.425E-03 0.101E-03
   0.554E+03 0.233E+03 0.141E+03   -.554E+03 -.233E+03 -.179E+03   0.663E-04 0.112E-03 0.372E+02   -.875E-03 -.380E-03 0.488E-05
   0.681E+03 0.286E+03 0.141E+03   -.681E+03 -.286E+03 -.179E+03   0.464E-03 0.114E-03 0.372E+02   -.993E-03 -.395E-03 -.594E-04
   0.308E+03 0.131E+03 0.141E+03   -.308E+03 -.131E+03 -.179E+03   0.115E-03 0.614E-04 0.372E+02   -.615E-03 -.207E-03 0.172E-03
   0.430E+03 0.183E+03 0.141E+03   -.430E+03 -.183E+03 -.179E+03   0.168E-03 0.772E-04 0.372E+02   -.694E-03 -.340E-03 0.583E-04
   0.614E+02 0.259E+02 0.141E+03   -.614E+02 -.259E+02 -.179E+03   0.288E-04 0.363E-05 0.372E+02   -.129E-03 -.602E-04 0.223E-03
   0.185E+03 0.778E+02 0.141E+03   -.185E+03 -.778E+02 -.179E+03   0.736E-04 0.191E-04 0.372E+02   -.316E-03 -.126E-03 0.197E-03
   -.126E+04 -.569E+03 0.143E+03   0.126E+04 0.569E+03 -.180E+03   -.122E-01 -.526E-01 0.373E+02   0.717E-03 0.278E-03 -.379E-04
   -.614E+02 -.259E+02 0.141E+03   0.614E+02 0.259E+02 -.179E+03   -.288E-04 -.363E-05 0.372E+02   0.136E-03 0.906E-05 0.223E-03
   -.430E+03 -.183E+03 0.141E+03   0.430E+03 0.183E+03 -.179E+03   -.168E-03 -.772E-04 0.372E+02   0.776E-03 0.337E-03 0.565E-04
   -.308E+03 -.131E+03 0.141E+03   0.308E+03 0.131E+03 -.179E+03   -.115E-03 -.614E-04 0.372E+02   0.549E-03 0.286E-03 0.175E-03
   -.554E+03 -.233E+03 0.141E+03   0.554E+03 0.233E+03 -.179E+03   -.663E-04 -.112E-03 0.372E+02   0.905E-03 0.367E-03 0.483E-05
   0.126E+04 0.569E+03 0.143E+03   -.126E+04 -.569E+03 -.180E+03   0.122E-01 0.526E-01 0.373E+02   -.704E-03 -.298E-03 -.384E-04
 -----------------------------------------------------------------------------------------------
   0.110E-05 0.631E-06 -.585E+03   0.000E+00 0.000E+00 0.173E-11   -.156E-16 0.000E+00 0.585E+03   -.723E-04 0.551E-04 0.125E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     21.71123      0.00000      0.06171        -0.005510      0.004809     -0.051613
     41.80438      0.00000      0.06171        -0.002710     -0.001407      0.009354
     43.81370      2.37830      2.18482         0.005510     -0.004809     -0.051613
     33.76712      0.00000      0.06171        -0.000026     -0.000012     -0.000269
     31.75781      2.37830      2.18482         0.000026      0.000012     -0.000269
     29.74849      0.00000      0.06171         0.000303      0.000145     -0.000329
     35.77644      2.37830      2.18482        -0.000303     -0.000145     -0.000329
     27.73918      7.13491      2.18482         0.000199      0.000087     -0.000285
     25.72986      4.75660      0.06171         0.001309      0.000498     -0.000470
     33.76712      4.75660      0.06171        -0.000199     -0.000087     -0.000285
     29.74849      4.75660      0.06171         0.000097      0.000040     -0.000287
     27.73918      2.37830      2.18482         0.000555      0.000186     -0.000320
     35.77644      7.13491      2.18482        -0.001309     -0.000498     -0.000470
     41.80438      4.75660      0.06171         0.000939      0.002136     -0.020110
     23.72055      2.37830      2.18482         0.002710      0.001407      0.009354
     39.79507      2.37830      2.18482        -0.002926     -0.001347     -0.000433
     37.78575      0.00000      0.06171        -0.000555     -0.000186     -0.000320
     37.78575      4.75660      0.06171        -0.002109     -0.001328     -0.000380
     21.71123      4.75660      0.06171        -0.001786     -0.005242     -0.022141
     25.72986      0.00000      0.06171         0.002926      0.001347     -0.000433
     31.75781      7.13491      2.18482        -0.000097     -0.000040     -0.000287
     23.72055      7.13491      2.18482         0.002109      0.001328     -0.000380
     39.79507      7.13491      2.18482         0.001786      0.005242     -0.022141
     19.70192      7.13491      2.18482        -0.000939     -0.002136     -0.020110
     35.77644      2.37830      3.27724        -0.000077     -0.000037      0.000447
     37.78575      4.75660      1.15413        -0.000573     -0.000366      0.000602
     35.77644      7.13491      3.27724        -0.000398     -0.000175      0.000419
     31.75781      7.13491      3.27724        -0.000021     -0.000012      0.000459
     37.78575      0.00000      1.15413        -0.000157     -0.000048      0.000462
     33.76712      4.75660      1.15413        -0.000044     -0.000017      0.000460
     39.79507      7.13491      3.27724        -0.001042      0.000558      0.018770
     33.76712      0.00000      1.15413        -0.000008     -0.000004      0.000454
     29.74849      0.00000      1.15413         0.000077      0.000037      0.000447
     31.75781      2.37830      3.27724         0.000008      0.000004      0.000454
     21.71123      0.00000      1.15413         0.000745      0.000890      0.038295
     23.72055      2.37830      3.27724         0.001456      0.000331     -0.000962
     39.79507      2.37830      3.27724        -0.000829     -0.000330      0.000559
     41.80438      0.00000      1.15413        -0.001456     -0.000331     -0.000962
     43.81370      2.37830      3.27724        -0.000745     -0.000890      0.038295
     27.73918      7.13491      3.27724         0.000044      0.000017      0.000460
     25.72986      4.75660      1.15413         0.000398      0.000175      0.000419
     19.70192      7.13491      3.27724         0.001187     -0.000072      0.018394
     29.74849      4.75660      1.15413         0.000021      0.000012      0.000459
     27.73918      2.37830      3.27724         0.000157      0.000048      0.000462
     25.72986      0.00000      1.15413         0.000829      0.000330      0.000559
     23.72055      7.13491      3.27724         0.000573      0.000366      0.000602
     21.71123      4.75660      1.15413         0.001042     -0.000558      0.018770
     41.80438      4.75660      1.15413        -0.001187      0.000072      0.018394
     43.81370      2.37830      1.02490         0.015427     -0.004330      0.012301
     37.78575      4.75660      3.14801        -0.002013     -0.001213      0.000066
     39.79507      7.13491      1.02490         0.006381      0.010413      0.002835
     41.80438      0.00000      3.14801        -0.003126     -0.001392     -0.007343
     39.79507      2.37830      1.02490        -0.002844     -0.001309      0.000005
     31.75781      7.13491      1.02490        -0.000108     -0.000041     -0.000166
     35.77644      7.13491      1.02490        -0.001228     -0.000431     -0.000051
     21.71123      0.00000      3.14801        -0.015427      0.004330      0.012301
     23.72055      2.37830      1.02490         0.003126      0.001392     -0.007343
     21.71123      4.75660      3.14801        -0.006381     -0.010413      0.002835
     23.72055      7.13491      1.02490         0.002013      0.001213      0.000066
     25.72986      0.00000      3.14801         0.002844      0.001309      0.000005
     27.73918      2.37830      1.02490         0.000513      0.000196     -0.000121
     25.72986      4.75660      3.14801         0.001228      0.000431     -0.000051
     27.73918      7.13491      1.02490         0.000199      0.000096     -0.000174
     29.74849      0.00000      3.14801         0.000314      0.000148     -0.000108
     31.75781      2.37830      1.02490         0.000040      0.000009     -0.000174
     29.74849      4.75660      3.14801         0.000108      0.000041     -0.000166
     41.80438      4.75660      3.14801         0.005754      0.007794      0.001854
     33.76712      0.00000      3.14801        -0.000040     -0.000009     -0.000174
     35.77644      2.37830      1.02490        -0.000314     -0.000148     -0.000108
     33.76712      4.75660      3.14801        -0.000199     -0.000096     -0.000174
     37.78575      0.00000      3.14801        -0.000513     -0.000196     -0.000121
     19.70192      7.13491      1.02490        -0.005754     -0.007794      0.001854
 -----------------------------------------------------------------------------------
    total drift:                               -0.000071      0.000056      0.003258


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -484.42444176 eV

  energy  without entropy=     -484.42444176  energy(sigma->0) =     -484.42444176
 


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


    POTLOK:  cpu time      1.1458: real time      1.1528


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


 writing wavefunctions
     LOOP+:  cpu time   3661.7776: real time   3692.4303
    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -7.090848;  240.000000 electrons
         Band energy:-0.280702E+04;  BLOECHL correction:    0.000000

 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):     3752.176
                            User time (sec):     3661.245
                          System time (sec):       90.930
                         Elapsed time (sec):     3783.985
  
                   Maximum memory used (kb):     1153248.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       560662
                          Major page faults:          114
                 Voluntary context switches:         1316
