 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  18:33:50
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.305  0.015-  35 1.09  56 1.16
   2  0.000  0.617  0.015-  38 1.09  52 1.16
   3  0.250  0.664  0.515-  39 1.09  49 1.16
   4  0.000  0.492  0.015-  32 1.09  68 1.16
   5  0.250  0.477  0.515-  34 1.09  65 1.16
   6  0.000  0.430  0.015-  33 1.09  64 1.16
   7  0.250  0.539  0.515-  25 1.09  69 1.16
   8  0.750  0.445  0.515-  40 1.09  63 1.16
   9  0.500  0.399  0.015-  41 1.09  62 1.16
  10  0.500  0.523  0.015-  30 1.09  70 1.16
  11  0.500  0.461  0.015-  43 1.09  66 1.16
  12  0.250  0.414  0.515-  44 1.09  61 1.16
  13  0.750  0.570  0.515-  27 1.09  55 1.16
  14  0.500  0.648  0.015-  48 1.09  67 1.16
  15  0.250  0.352  0.515-  36 1.09  57 1.16
  16  0.250  0.601  0.515-  37 1.09  53 1.16
  17  0.000  0.555  0.015-  29 1.09  71 1.16
  18  0.500  0.586  0.015-  26 1.09  50 1.16
  19  0.500  0.336  0.015-  47 1.09  58 1.16
  20  0.000  0.367  0.015-  45 1.09  60 1.16
  21  0.750  0.508  0.515-  28 1.09  54 1.16
  22  0.750  0.383  0.515-  46 1.09  59 1.16
  23  0.750  0.633  0.515-  31 1.09  51 1.16
  24  0.750  0.321  0.515-  42 1.09  72 1.16
  25  0.250  0.539  0.772-   7 1.09
  26  0.500  0.586  0.272-  18 1.09
  27  0.750  0.570  0.772-  13 1.09
  28  0.750  0.508  0.772-  21 1.09
  29  0.000  0.555  0.272-  17 1.09
  30  0.500  0.523  0.272-  10 1.09
  31  0.750  0.633  0.772-  23 1.09
  32  0.000  0.492  0.272-   4 1.09
  33  0.000  0.430  0.272-   6 1.09
  34  0.250  0.477  0.772-   5 1.09
  35  0.000  0.305  0.272-   1 1.09
  36  0.250  0.352  0.772-  15 1.09
  37  0.250  0.601  0.772-  16 1.09
  38  0.000  0.617  0.272-   2 1.09
  39  0.250  0.664  0.772-   3 1.09
  40  0.750  0.445  0.772-   8 1.09
  41  0.500  0.399  0.272-   9 1.09
  42  0.750  0.321  0.772-  24 1.09
  43  0.500  0.461  0.272-  11 1.09
  44  0.250  0.414  0.772-  12 1.09
  45  0.000  0.367  0.272-  20 1.09
  46  0.750  0.383  0.772-  22 1.09
  47  0.500  0.336  0.272-  19 1.09
  48  0.500  0.648  0.272-  14 1.09
  49  0.250  0.664  0.241-   3 1.16
  50  0.500  0.586  0.741-  18 1.16
  51  0.750  0.633  0.241-  23 1.16
  52  0.000  0.617  0.741-   2 1.16
  53  0.250  0.601  0.241-  16 1.16
  54  0.750  0.508  0.241-  21 1.16
  55  0.750  0.570  0.241-  13 1.16
  56  0.000  0.305  0.741-   1 1.16
  57  0.250  0.352  0.241-  15 1.16
  58  0.500  0.336  0.741-  19 1.16
  59  0.750  0.383  0.241-  22 1.16
  60  0.000  0.367  0.741-  20 1.16
  61  0.250  0.414  0.241-  12 1.16
  62  0.500  0.399  0.741-   9 1.16
  63  0.750  0.445  0.241-   8 1.16
  64  0.000  0.430  0.741-   6 1.16
  65  0.250  0.477  0.241-   5 1.16
  66  0.500  0.461  0.741-  11 1.16
  67  0.500  0.648  0.741-  14 1.16
  68  0.000  0.492  0.741-   4 1.16
  69  0.250  0.539  0.241-   7 1.16
  70  0.500  0.523  0.741-  10 1.16
  71  0.000  0.555  0.741-  17 1.16
  72  0.750  0.321  0.241-  24 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.3393167275
 B/A-ratio  =     0.4546609944
 C/A-ratio  =     7.0240968283
 COS(beta)  =    -0.0222050075
  
  Lattice vectors:
  
 A1 = (   9.3393167275,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.2462230307)
 A3 = (  -1.4566543755,  65.5840904988,   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 :    2600.8566

  direct lattice vectors                    reciprocal lattice vectors
     9.339316727  0.000000000  0.000000000     0.107074214  0.063368571  0.000000000
   -38.813921285 65.584090499  0.000000000     0.000000000  0.015247600  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     9.339316727 76.208880139  4.246223031     0.124420510  0.015247600  0.235503409

  position of ions in fractional coordinates (direct lattice)
     1.000000000  0.304952007  0.014532289
     1.000000000  0.617028796  0.014532289
     0.250000000  0.663840314  0.514532289
     1.000000000  0.492198080  0.014532289
     0.250000000  0.476594241  0.514532289
     1.000000000  0.429782722  0.014532289
     0.250000000  0.539009599  0.514532289
     0.750000000  0.445386562  0.514532289
     0.500000000  0.398575043  0.014532289
     0.500000000  0.523405759  0.014532289
     0.500000000  0.460990401  0.014532289
     0.250000000  0.414178883  0.514532289
     0.750000000  0.570217278  0.514532289
     0.500000000  0.648236475  0.014532289
     0.250000000  0.351763525  0.514532289
     0.250000000  0.601424957  0.514532289
     1.000000000  0.554613438  0.014532289
     0.500000000  0.585821117  0.014532289
     0.500000000  0.336159686  0.014532289
     1.000000000  0.367367365  0.014532289
     0.750000000  0.507801920  0.514532289
     0.750000000  0.382971204  0.514532289
     0.750000000  0.632632635  0.514532289
     0.750000000  0.320555846  0.514532289
     0.250000000  0.539009599  0.771801134
     0.500000000  0.585821117  0.271801134
     0.750000000  0.570217278  0.771801134
     0.750000000  0.507801920  0.771801134
     1.000000000  0.554613438  0.271801134
     0.500000000  0.523405759  0.271801134
     0.750000000  0.632632635  0.771801134
     1.000000000  0.492198080  0.271801134
     1.000000000  0.429782722  0.271801134
     0.250000000  0.476594241  0.771801134
     1.000000000  0.304952007  0.271801134
     0.250000000  0.351763525  0.771801134
     0.250000000  0.601424957  0.771801134
     1.000000000  0.617028796  0.271801134
     0.250000000  0.663840314  0.771801134
     0.750000000  0.445386562  0.771801134
     0.500000000  0.398575043  0.271801134
     0.750000000  0.320555846  0.771801134
     0.500000000  0.460990401  0.271801134
     0.250000000  0.414178883  0.771801134
     1.000000000  0.367367365  0.271801134
     0.750000000  0.382971204  0.771801134
     0.500000000  0.336159686  0.271801134
     0.500000000  0.648236475  0.271801134
     0.250000000  0.663840314  0.241366530
     0.500000000  0.585821117  0.741366530
     0.750000000  0.632632635  0.241366530
     1.000000000  0.617028796  0.741366530
     0.250000000  0.601424957  0.241366530
     0.750000000  0.507801920  0.241366530
     0.750000000  0.570217278  0.241366530
     1.000000000  0.304952007  0.741366530
     0.250000000  0.351763525  0.241366530
     0.500000000  0.336159686  0.741366530
     0.750000000  0.382971204  0.241366530
     1.000000000  0.367367365  0.741366530
     0.250000000  0.414178883  0.241366530
     0.500000000  0.398575043  0.741366530
     0.750000000  0.445386562  0.241366530
     1.000000000  0.429782722  0.741366530
     0.250000000  0.476594241  0.241366530
     0.500000000  0.460990401  0.741366530
     0.500000000  0.648236475  0.741366530
     1.000000000  0.492198080  0.741366530
     0.250000000  0.539009599  0.241366530
     0.500000000  0.523405759  0.741366530
     1.000000000  0.554613438  0.741366530
     0.750000000  0.320555846  0.241366530

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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.021414843  0.012673714  0.000000000     0.200000000 -0.000000000  0.000000000
     0.000000000  0.015247600  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.047100682     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.024884102  0.015247600  0.047100682

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000 -0.000000  0.000000      2.000000
  0.400000 -0.000000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.200000 -0.000000  0.200000      4.000000
  0.400000 -0.000000  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.200000 -0.000000  0.400000      4.000000
  0.400000 -0.000000  0.400000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.021415  0.012674  0.000000      2.000000
  0.042830  0.025347  0.000000      2.000000
  0.000000  0.000000  0.047101      2.000000
  0.021415  0.012674  0.047101      4.000000
  0.042830  0.025347  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.021415  0.012674  0.094201      4.000000
  0.042830  0.025347  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=  14506
   dimension x,y,z NGX =    96 NGY =  750 NGZ =   42
   dimension x,y,z NGXF=   192 NGYF= 1500 NGZF=   84
   support grid    NGXF=   192 NGYF= 1500 NGZF=   84
   ions per type =              24  24  24
   NGX,Y,Z   is equivalent  to a cutoff of  17.09, 16.36, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  34.18, 32.72, 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.  22.85186.42 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=  -0.199E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      36.12       243.77
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.739787  1.397994  7.446253  0.547284
  Thomas-Fermi vector in A             =   1.834033
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


  energy-cutoff  :      900.00
  volume of cell :     2600.86
      direct lattice vectors                 reciprocal lattice vectors
     9.339316727  0.000000000  0.000000000     0.107074214  0.063368571  0.000000000
   -38.813921285 65.584090499  0.000000000     0.000000000  0.015247600  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     9.339316727 76.208880139  4.246223031     0.124420510  0.015247600  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2600.86
      direct lattice vectors                 reciprocal lattice vectors
     9.339316727  0.000000000  0.000000000     0.107074214  0.063368571  0.000000000
   -38.813921285 65.584090499  0.000000000     0.000000000  0.015247600  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
   0.02141484  0.01267371  0.00000000       0.080
   0.04282969  0.02534743  0.00000000       0.080
   0.00000000  0.00000000  0.04710068       0.080
   0.02141484  0.01267371  0.04710068       0.160
   0.04282969  0.02534743  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.02141484  0.01267371  0.09420136       0.160
   0.04282969  0.02534743  0.09420136       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000 -0.00000000  0.00000000       0.080
   0.40000000 -0.00000000  0.00000000       0.080
   0.00000000  0.00000000  0.20000000       0.080
   0.20000000 -0.00000000  0.20000000       0.160
   0.40000000 -0.00000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.20000000 -0.00000000  0.40000000       0.160
   0.40000000 -0.00000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.30495201  0.01453229
   0.00000000  0.61702880  0.01453229
   0.25000000  0.66384031  0.51453229
   0.00000000  0.49219808  0.01453229
   0.25000000  0.47659424  0.51453229
   0.00000000  0.42978272  0.01453229
   0.25000000  0.53900960  0.51453229
   0.75000000  0.44538656  0.51453229
   0.50000000  0.39857504  0.01453229
   0.50000000  0.52340576  0.01453229
   0.50000000  0.46099040  0.01453229
   0.25000000  0.41417888  0.51453229
   0.75000000  0.57021728  0.51453229
   0.50000000  0.64823647  0.01453229
   0.25000000  0.35176353  0.51453229
   0.25000000  0.60142496  0.51453229
   0.00000000  0.55461344  0.01453229
   0.50000000  0.58582112  0.01453229
   0.50000000  0.33615969  0.01453229
   0.00000000  0.36736736  0.01453229
   0.75000000  0.50780192  0.51453229
   0.75000000  0.38297120  0.51453229
   0.75000000  0.63263264  0.51453229
   0.75000000  0.32055585  0.51453229
   0.25000000  0.53900960  0.77180113
   0.50000000  0.58582112  0.27180113
   0.75000000  0.57021728  0.77180113
   0.75000000  0.50780192  0.77180113
   0.00000000  0.55461344  0.27180113
   0.50000000  0.52340576  0.27180113
   0.75000000  0.63263264  0.77180113
   0.00000000  0.49219808  0.27180113
   0.00000000  0.42978272  0.27180113
   0.25000000  0.47659424  0.77180113
   0.00000000  0.30495201  0.27180113
   0.25000000  0.35176353  0.77180113
   0.25000000  0.60142496  0.77180113
   0.00000000  0.61702880  0.27180113
   0.25000000  0.66384031  0.77180113
   0.75000000  0.44538656  0.77180113
   0.50000000  0.39857504  0.27180113
   0.75000000  0.32055585  0.77180113
   0.50000000  0.46099040  0.27180113
   0.25000000  0.41417888  0.77180113
   0.00000000  0.36736736  0.27180113
   0.75000000  0.38297120  0.77180113
   0.50000000  0.33615969  0.27180113
   0.50000000  0.64823647  0.27180113
   0.25000000  0.66384031  0.24136653
   0.50000000  0.58582112  0.74136653
   0.75000000  0.63263264  0.24136653
   0.00000000  0.61702880  0.74136653
   0.25000000  0.60142496  0.24136653
   0.75000000  0.50780192  0.24136653
   0.75000000  0.57021728  0.24136653
   0.00000000  0.30495201  0.74136653
   0.25000000  0.35176353  0.24136653
   0.50000000  0.33615969  0.74136653
   0.75000000  0.38297120  0.24136653
   0.00000000  0.36736736  0.74136653
   0.25000000  0.41417888  0.24136653
   0.50000000  0.39857504  0.74136653
   0.75000000  0.44538656  0.24136653
   0.00000000  0.42978272  0.74136653
   0.25000000  0.47659424  0.24136653
   0.50000000  0.46099040  0.74136653
   0.50000000  0.64823647  0.74136653
   0.00000000  0.49219808  0.74136653
   0.25000000  0.53900960  0.24136653
   0.50000000  0.52340576  0.74136653
   0.00000000  0.55461344  0.74136653
   0.75000000  0.32055585  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
 -11.83638318 20.00000000  0.06170734
 -23.94930712 40.46727240  0.06170734
 -23.43141653 43.53736326  2.18481886
 -19.10413754 32.28036344  0.06170734
 -16.16366217 31.25699982  2.18481886
 -16.68155276 28.18690896  0.06170734
 -18.58624695 35.35045430  2.18481886
 -10.28271141 29.21027258  2.18481886
 -10.80060200 26.14018172  0.06170734
 -15.64577157 34.32709068  0.06170734
 -13.22318679 30.23363620  0.06170734
 -13.74107738 27.16354534  2.18481886
 -15.12788098 37.39718154  2.18481886
 -20.49094115 42.51399964  0.06170734
 -11.31849259 23.07009086  2.18481886
 -21.00883174 39.44390878  2.18481886
 -21.52672233 36.37381792  0.06170734
 -18.06835636 38.42054516  0.06170734
  -8.37801721 22.04672724  0.06170734
 -14.25896797 24.09345448  0.06170734
 -12.70529620 33.30372706  2.18481886
  -7.86012662 25.11681810  2.18481886
 -17.55046577 41.49063602  2.18481886
  -5.43754183 21.02336362  2.18481886
 -18.58624695 35.35045430  3.27723975
 -18.06835636 38.42054516  1.15412824
 -15.12788098 37.39718154  3.27723975
 -12.70529620 33.30372706  3.27723975
 -21.52672233 36.37381792  1.15412824
 -15.64577157 34.32709068  1.15412824
 -17.55046577 41.49063602  3.27723975
 -19.10413754 32.28036344  1.15412824
 -16.68155276 28.18690896  1.15412824
 -16.16366217 31.25699982  3.27723975
 -11.83638318 20.00000000  1.15412824
 -11.31849259 23.07009086  3.27723975
 -21.00883174 39.44390878  3.27723975
 -23.94930712 40.46727240  1.15412824
 -23.43141653 43.53736326  3.27723975
 -10.28271141 29.21027258  3.27723975
 -10.80060200 26.14018172  1.15412824
  -5.43754183 21.02336362  3.27723975
 -13.22318679 30.23363620  1.15412824
 -13.74107738 27.16354534  3.27723975
 -14.25896797 24.09345448  1.15412824
  -7.86012662 25.11681810  3.27723975
  -8.37801721 22.04672724  1.15412824
 -20.49094115 42.51399964  1.15412824
 -23.43141653 43.53736326  1.02489612
 -18.06835636 38.42054516  3.14800763
 -17.55046577 41.49063602  1.02489612
 -23.94930712 40.46727240  3.14800763
 -21.00883174 39.44390878  1.02489612
 -12.70529620 33.30372706  1.02489612
 -15.12788098 37.39718154  1.02489612
 -11.83638318 20.00000000  3.14800763
 -11.31849259 23.07009086  1.02489612
  -8.37801721 22.04672724  3.14800763
  -7.86012662 25.11681810  1.02489612
 -14.25896797 24.09345448  3.14800763
 -13.74107738 27.16354534  1.02489612
 -10.80060200 26.14018172  3.14800763
 -10.28271141 29.21027258  1.02489612
 -16.68155276 28.18690896  3.14800763
 -16.16366217 31.25699982  1.02489612
 -13.22318679 30.23363620  3.14800763
 -20.49094115 42.51399964  3.14800763
 -19.10413754 32.28036344  3.14800763
 -18.58624695 35.35045430  1.02489612
 -15.64577157 34.32709068  3.14800763
 -21.52672233 36.37381792  3.14800763
  -5.43754183 21.02336362  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  159539
 k-point   2 :   0.2000-0.0000 0.0000  plane waves:  159628
 k-point   3 :   0.4000-0.0000 0.0000  plane waves:  159660
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:  159489
 k-point   5 :   0.2000-0.0000 0.2000  plane waves:  159544
 k-point   6 :   0.4000-0.0000 0.2000  plane waves:  159531
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:  159306
 k-point   8 :   0.2000-0.0000 0.4000  plane waves:  159290
 k-point   9 :   0.4000-0.0000 0.4000  plane waves:  159313

 maximum and minimum number of plane-waves per node :     39934    39810

 maximum number of plane-waves:    159660
 maximum index in each direction: 
   IXMAX=   22   IYMAX=  186   IZMAX=   10
   IXMIN=  -23   IYMIN= -186   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   578951. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     114900. kBytes
   fftplans  :      74421. kBytes
   grid      :     129037. kBytes
   one-center:         55. kBytes
   wavefun   :     230538. kBytes
 
     INWAV:  cpu time     13.8156: real time     13.8857
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY =373   NGZ = 21
  (NGX  =192   NGY  =***   NGZ  = 84)
  gives a total of 352485 points

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


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


 Maximum index for augmentation-charges          751 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.129
 Maximum number of real-space cells 4x 1x 8
 Maximum number of reciprocal cells 2x13x 1

    FEWALD:  cpu time      0.0028: real time      0.0028


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




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


    POTLOK:  cpu time      1.1932: real time      1.1993
    SETDIJ:  cpu time      0.0138: real time      0.0141
     EDDAV:  cpu time    108.0229: real time    108.9280
       DOS:  cpu time      0.0015: real time      0.0017
    CHARGE:  cpu time      4.3504: real time      4.3782
    MIXING:  cpu time      0.0418: real time      0.0421
    --------------------------------------------
      LOOP:  cpu time    113.6238: real time    114.5634

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) :-0.5235464E+03  (-0.1678484E+02)
 number of electron     239.9999999 magnetization 
 augmentation part        8.1903338 magnetization 

 Broyden mixing:
  rms(total) = 0.40721E+01    rms(broyden)= 0.40721E+01
  rms(prec ) = 0.40985E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -283962.45448249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       812.79957052
  PAW double counting   =      7574.13133027    -7616.59375470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3567.80068312
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -523.54636906 eV

  energy without entropy =     -523.54636906  energy(sigma->0) =     -523.54636906


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




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


    POTLOK:  cpu time      1.1965: real time      1.2040
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time    108.2844: real time    109.1634
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.3316: real time      4.3597
    MIXING:  cpu time      0.0418: real time      0.0420
    --------------------------------------------
      LOOP:  cpu time    113.8676: real time    114.7824

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) : 0.3635917E+02  (-0.7198065E+01)
 number of electron     239.9999999 magnetization 
 augmentation part        7.4375772 magnetization 

 Broyden mixing:
  rms(total) = 0.22202E+01    rms(broyden)= 0.22202E+01
  rms(prec ) = 0.22293E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4581
  1.4581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284344.43558320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       837.64425981
  PAW double counting   =     12011.20727191   -12058.32699895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3169.64780280
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -487.18720276 eV

  energy without entropy =     -487.18720276  energy(sigma->0) =     -487.18720276


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




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


    POTLOK:  cpu time      1.1909: real time      1.1978
    SETDIJ:  cpu time      0.0138: real time      0.0138
     EDDAV:  cpu time    109.5141: real time    110.3758
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3165: real time      4.3478
    MIXING:  cpu time      0.0409: real time      0.0411
    --------------------------------------------
      LOOP:  cpu time    115.0766: real time    115.9768

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) : 0.7054014E+01  (-0.2370620E+01)
 number of electron     239.9999999 magnetization 
 augmentation part        7.3604413 magnetization 

 Broyden mixing:
  rms(total) = 0.97788E+00    rms(broyden)= 0.97788E+00
  rms(prec ) = 0.97999E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5274
  0.9922  2.0625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284544.44116079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       851.16681514
  PAW double counting   =     17250.19115606   -17300.00431667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2973.41733263
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -480.13318841 eV

  energy without entropy =     -480.13318841  energy(sigma->0) =     -480.13318841


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




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


    POTLOK:  cpu time      1.1852: real time      1.1921
    SETDIJ:  cpu time      0.0091: real time      0.0092
     EDDAV:  cpu time    116.0098: real time    116.9246
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3300: real time      4.3579
    MIXING:  cpu time      0.0426: real time      0.0428
    --------------------------------------------
      LOOP:  cpu time    121.5772: real time    122.5270

 eigenvalue-minimisations  :  3488
 total energy-change (2. order) : 0.2076149E+00  (-0.3364378E+00)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1042487 magnetization 

 Broyden mixing:
  rms(total) = 0.30235E+00    rms(broyden)= 0.30235E+00
  rms(prec ) = 0.30349E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4757
  2.1202  0.8945  1.4123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284611.89741768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.05118731
  PAW double counting   =     20777.71228393   -20828.44875769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.71451989
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.92557356 eV

  energy without entropy =     -479.92557356  energy(sigma->0) =     -479.92557356


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




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


    POTLOK:  cpu time      1.1814: real time      1.1896
    SETDIJ:  cpu time      0.0132: real time      0.0133
     EDDAV:  cpu time    112.4588: real time    113.3748
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3179: real time      4.3487
    MIXING:  cpu time      0.0427: real time      0.0431
    --------------------------------------------
      LOOP:  cpu time    118.0144: real time    118.9698

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) : 0.5998877E-01  (-0.3503920E-01)
 number of electron     239.9999999 magnetization 
 augmentation part        7.0915166 magnetization 

 Broyden mixing:
  rms(total) = 0.92685E-01    rms(broyden)= 0.92684E-01
  rms(prec ) = 0.93528E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4860
  2.2850  1.0340  1.0340  1.5908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284602.26440255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.49822965
  PAW double counting   =     21500.48275775   -21550.78405650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2919.16976362
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86558479 eV

  energy without entropy =     -479.86558479  energy(sigma->0) =     -479.86558479


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




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


    POTLOK:  cpu time      1.1804: real time      1.1884
    SETDIJ:  cpu time      0.0164: real time      0.0165
     EDDAV:  cpu time    126.1422: real time    127.1739
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3202: real time      4.3468
    MIXING:  cpu time      0.0447: real time      0.0449
    --------------------------------------------
      LOOP:  cpu time    131.7043: real time    132.7709

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.1894025E-02  (-0.4057775E-02)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1150476 magnetization 

 Broyden mixing:
  rms(total) = 0.37127E-01    rms(broyden)= 0.37127E-01
  rms(prec ) = 0.38417E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4322
  2.2406  1.5812  1.5812  0.8789  0.8789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284605.55210858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.61327858
  PAW double counting   =     21737.07008440   -21787.19420115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2916.17618253
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86747881 eV

  energy without entropy =     -479.86747881  energy(sigma->0) =     -479.86747881


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




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


    POTLOK:  cpu time      1.1846: real time      1.1922
    SETDIJ:  cpu time      0.0223: real time      0.0224
     EDDAV:  cpu time    118.5030: real time    119.4418
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3196: real time      4.3463
    MIXING:  cpu time      0.0438: real time      0.0440
    --------------------------------------------
      LOOP:  cpu time    124.0737: real time    125.0470

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) : 0.5858095E-03  (-0.3414926E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1098451 magnetization 

 Broyden mixing:
  rms(total) = 0.19845E-01    rms(broyden)= 0.19845E-01
  rms(prec ) = 0.21828E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5745
  2.6781  2.3136  1.4580  0.9307  0.9307  1.1359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284610.64808553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.77837501
  PAW double counting   =     21699.47902702   -21749.57389780
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2911.27396217
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86689301 eV

  energy without entropy =     -479.86689301  energy(sigma->0) =     -479.86689301


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




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


    POTLOK:  cpu time      1.1869: real time      1.1931
    SETDIJ:  cpu time      0.0141: real time      0.0142
     EDDAV:  cpu time    117.5267: real time    118.4704
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3209: real time      4.3475
    MIXING:  cpu time      0.0458: real time      0.0460
    --------------------------------------------
      LOOP:  cpu time    123.0949: real time    124.0718

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) : 0.1380948E-02  (-0.1540948E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1084865 magnetization 

 Broyden mixing:
  rms(total) = 0.56168E-02    rms(broyden)= 0.56167E-02
  rms(prec ) = 0.10006E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5112
  2.6613  2.3169  1.4307  1.4307  0.9284  0.9284  0.8822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284616.99595619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.88821031
  PAW double counting   =     21686.61865895   -21736.65269529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2905.09538031
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86551206 eV

  energy without entropy =     -479.86551206  energy(sigma->0) =     -479.86551206


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




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


    POTLOK:  cpu time      1.1871: real time      1.1933
    SETDIJ:  cpu time      0.0163: real time      0.0164
     EDDAV:  cpu time    121.6928: real time    122.8105
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3260: real time      4.3592
    MIXING:  cpu time      0.0452: real time      0.0455
    --------------------------------------------
      LOOP:  cpu time    127.2681: real time    128.4256

 eigenvalue-minimisations  :  3688
 total energy-change (2. order) : 0.5974828E-03  (-0.5070066E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1091146 magnetization 

 Broyden mixing:
  rms(total) = 0.50035E-02    rms(broyden)= 0.50034E-02
  rms(prec ) = 0.94099E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4534
  2.6905  2.3860  1.5729  1.5729  0.9247  0.9247  0.8964  0.6595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284619.58043216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.89185705
  PAW double counting   =     21685.64044266   -21735.67748761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2902.51094499
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86491457 eV

  energy without entropy =     -479.86491457  energy(sigma->0) =     -479.86491457


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




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


    POTLOK:  cpu time      1.1877: real time      1.1955
    SETDIJ:  cpu time      0.0171: real time      0.0173
     EDDAV:  cpu time    124.4332: real time    125.5003
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3193: real time      4.3556
    MIXING:  cpu time      0.0473: real time      0.0476
    --------------------------------------------
      LOOP:  cpu time    130.0052: real time    131.1169

 eigenvalue-minimisations  :  3816
 total energy-change (2. order) : 0.1134406E-02  (-0.1808781E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1091688 magnetization 

 Broyden mixing:
  rms(total) = 0.38050E-02    rms(broyden)= 0.38050E-02
  rms(prec ) = 0.84201E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6582
  3.7990  2.5733  2.2745  1.3628  1.3628  0.9451  0.9451  0.8305  0.8305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284624.40111246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.91190379
  PAW double counting   =     21676.87095924   -21726.91257236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2897.70460885
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86378017 eV

  energy without entropy =     -479.86378017  energy(sigma->0) =     -479.86378017


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




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


    POTLOK:  cpu time      1.1922: real time      1.2014
    SETDIJ:  cpu time      0.0167: real time      0.0168
     EDDAV:  cpu time    119.5902: real time    120.5874
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3105: real time      4.3461
    MIXING:  cpu time      0.0489: real time      0.0492
    --------------------------------------------
      LOOP:  cpu time    125.1592: real time    126.2015

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) : 0.2547844E-02  (-0.1188011E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1086614 magnetization 

 Broyden mixing:
  rms(total) = 0.43268E-02    rms(broyden)= 0.43267E-02
  rms(prec ) = 0.78048E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7026
  4.5147  2.5919  2.3062  1.5269  1.5269  0.9131  0.9131  0.9251  0.9251  0.8834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284636.93544846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.96202589
  PAW double counting   =     21669.16472635   -21719.21741599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2885.20677058
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86123232 eV

  energy without entropy =     -479.86123232  energy(sigma->0) =     -479.86123232


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




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


    POTLOK:  cpu time      1.1912: real time      1.2003
    SETDIJ:  cpu time      0.0152: real time      0.0153
     EDDAV:  cpu time    119.2460: real time    120.2205
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.3217: real time      4.3493
    MIXING:  cpu time      0.0498: real time      0.0501
    --------------------------------------------
      LOOP:  cpu time    124.8247: real time    125.8360

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) : 0.1885233E-02  (-0.1321516E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1081561 magnetization 

 Broyden mixing:
  rms(total) = 0.29596E-02    rms(broyden)= 0.29596E-02
  rms(prec ) = 0.64871E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8800
  6.4108  2.6839  2.3835  1.9725  1.4734  1.0990  1.0990  0.9236  0.9236  0.8555
  0.8555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284646.51310491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.96910529
  PAW double counting   =     21673.82497605   -21723.87412252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2875.63785147
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85934709 eV

  energy without entropy =     -479.85934709  energy(sigma->0) =     -479.85934709


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




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


    POTLOK:  cpu time      1.1935: real time      1.1995
    SETDIJ:  cpu time      0.0136: real time      0.0137
     EDDAV:  cpu time    120.7994: real time    121.7507
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3287: real time      4.3573
    MIXING:  cpu time      0.0507: real time      0.0510
    --------------------------------------------
      LOOP:  cpu time    126.3866: real time    127.3728

 eigenvalue-minimisations  :  3672
 total energy-change (2. order) : 0.1676982E-02  (-0.7661230E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1084128 magnetization 

 Broyden mixing:
  rms(total) = 0.28992E-02    rms(broyden)= 0.28991E-02
  rms(prec ) = 0.59206E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9848
  7.1943  3.0110  2.5032  1.8574  1.8574  1.3759  1.3759  0.9627  0.9627  0.9744
  0.8715  0.8715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284655.94883677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.96221469
  PAW double counting   =     21678.89593582   -21728.93854396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2866.20009036
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85767011 eV

  energy without entropy =     -479.85767011  energy(sigma->0) =     -479.85767011


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




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


    POTLOK:  cpu time      1.1938: real time      1.2005
    SETDIJ:  cpu time      0.0129: real time      0.0130
     EDDAV:  cpu time    124.9329: real time    125.9548
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3245: real time      4.3523
    MIXING:  cpu time      0.0529: real time      0.0532
    --------------------------------------------
      LOOP:  cpu time    130.5175: real time    131.5742

 eigenvalue-minimisations  :  3800
 total energy-change (2. order) : 0.8144655E-03  (-0.2831443E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1081526 magnetization 

 Broyden mixing:
  rms(total) = 0.26095E-02    rms(broyden)= 0.26095E-02
  rms(prec ) = 0.52954E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1839
  9.9900  3.2270  2.5112  2.3934  1.9172  1.5101  1.1980  1.1980  0.9421  0.9421
  0.8769  0.8424  0.8424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284664.92844235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.96937439
  PAW double counting   =     21682.92564885   -21732.96678209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2857.22830491
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85685564 eV

  energy without entropy =     -479.85685564  energy(sigma->0) =     -479.85685564


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




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


    POTLOK:  cpu time      1.1915: real time      1.1978
    SETDIJ:  cpu time      0.0145: real time      0.0145
     EDDAV:  cpu time    129.7463: real time    130.7941
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.3204: real time      4.3484
    MIXING:  cpu time      0.0535: real time      0.0544
    --------------------------------------------
      LOOP:  cpu time    135.3272: real time    136.4100

 eigenvalue-minimisations  :  4024
 total energy-change (2. order) : 0.1029018E-02  (-0.2942807E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1080739 magnetization 

 Broyden mixing:
  rms(total) = 0.23319E-02    rms(broyden)= 0.23319E-02
  rms(prec ) = 0.46064E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2507
 11.3775  3.7065  2.5957  2.4119  1.6536  1.6536  1.2880  1.2880  0.9595  0.9595
  0.9490  0.9490  0.8589  0.8589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284675.67530279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.96890757
  PAW double counting   =     21679.63774756   -21729.67363424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2846.48519518
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85582663 eV

  energy without entropy =     -479.85582663  energy(sigma->0) =     -479.85582663


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




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


    POTLOK:  cpu time      1.1871: real time      1.1931
    SETDIJ:  cpu time      0.0171: real time      0.0172
     EDDAV:  cpu time    132.7807: real time    133.8627
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3102: real time      4.3547
    MIXING:  cpu time      0.0581: real time      0.0585
    --------------------------------------------
      LOOP:  cpu time    138.3537: real time    139.4866

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) : 0.8532010E-03  (-0.4936243E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1080995 magnetization 

 Broyden mixing:
  rms(total) = 0.20476E-02    rms(broyden)= 0.20476E-02
  rms(prec ) = 0.37747E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5097
 13.8073  5.0778  2.7597  2.2608  2.2608  1.7269  1.7269  1.2349  1.2349  0.9502
  0.9502  1.0007  0.9501  0.8519  0.8519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284688.40546709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.96363372
  PAW double counting   =     21678.46625674   -21728.50077807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2833.75026920
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85497342 eV

  energy without entropy =     -479.85497342  energy(sigma->0) =     -479.85497342


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




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


    POTLOK:  cpu time      1.1853: real time      1.1931
    SETDIJ:  cpu time      0.0189: real time      0.0191
     EDDAV:  cpu time    135.3179: real time    136.4776
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      4.3234: real time      4.3503
    MIXING:  cpu time      0.0576: real time      0.0579
    --------------------------------------------
      LOOP:  cpu time    140.9039: real time    142.0987

 eigenvalue-minimisations  :  4256
 total energy-change (2. order) : 0.1061221E-02  (-0.7883006E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1079543 magnetization 

 Broyden mixing:
  rms(total) = 0.17211E-02    rms(broyden)= 0.17211E-02
  rms(prec ) = 0.28080E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7102
 16.1811  6.5958  2.8223  2.3930  2.3930  1.8252  1.8252  1.3679  1.3679  1.1705
  0.9485  0.9485  0.8704  0.8704  0.8915  0.8915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284704.39363319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.97883374
  PAW double counting   =     21674.95490175   -21724.99630099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2817.76936398
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85391220 eV

  energy without entropy =     -479.85391220  energy(sigma->0) =     -479.85391220


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




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


    POTLOK:  cpu time      1.1872: real time      1.1942
    SETDIJ:  cpu time      0.0146: real time      0.0146
     EDDAV:  cpu time    118.9557: real time    119.9570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3212: real time      4.3497
    MIXING:  cpu time      0.0606: real time      0.0609
    --------------------------------------------
      LOOP:  cpu time    124.5399: real time    125.5771

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) : 0.6318496E-05  (-0.2398698E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1076985 magnetization 

 Broyden mixing:
  rms(total) = 0.23938E-02    rms(broyden)= 0.23937E-02
  rms(prec ) = 0.29385E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5503
 16.1748  6.5923  2.8213  2.3927  2.3927  1.8257  1.8257  1.3676  1.3676  1.1708
  0.9484  0.9484  0.8704  0.8704  0.8915  0.8915  0.0042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284711.92441965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.99421266
  PAW double counting   =     21674.82989834   -21724.87361114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2810.25163656
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85390589 eV

  energy without entropy =     -479.85390589  energy(sigma->0) =     -479.85390589


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




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


    POTLOK:  cpu time      1.1867: real time      1.1930
    SETDIJ:  cpu time      0.0155: real time      0.0155
     EDDAV:  cpu time    115.8008: real time    116.7639
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3230: real time      4.3495
    MIXING:  cpu time      0.0632: real time      0.0635
    --------------------------------------------
      LOOP:  cpu time    121.3896: real time    122.3858

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) :-0.1904052E-03  (-0.1439810E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1076689 magnetization 

 Broyden mixing:
  rms(total) = 0.43573E-02    rms(broyden)= 0.43571E-02
  rms(prec ) = 0.46759E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4677
 16.3249  6.6749  2.9303  2.4271  2.3497  1.8037  1.8037  1.3607  1.3607  1.1402
  0.9530  0.9530  0.9299  0.9299  0.8530  0.8530  0.3851  0.3851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284712.37848085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.99355377
  PAW double counting   =     21673.77738911   -21723.82098062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2809.79722816
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85409629 eV

  energy without entropy =     -479.85409629  energy(sigma->0) =     -479.85409629


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




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


    POTLOK:  cpu time      1.1850: real time      1.1916
    SETDIJ:  cpu time      0.0162: real time      0.0163
     EDDAV:  cpu time    121.0952: real time    122.0797
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.3185: real time      4.3474
    MIXING:  cpu time      0.0676: real time      0.0680
    --------------------------------------------
      LOOP:  cpu time    126.6833: real time    127.7038

 eigenvalue-minimisations  :  3656
 total energy-change (2. order) : 0.4168010E-05  (-0.3452921E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1077126 magnetization 

 Broyden mixing:
  rms(total) = 0.41673E-02    rms(broyden)= 0.41673E-02
  rms(prec ) = 0.44943E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3390
 16.3118  6.6653  2.9262  2.4181  2.3604  1.8058  1.8058  1.3653  1.3653  1.1414
  0.9529  0.9529  0.9299  0.9299  0.8539  0.8539  0.0790  0.3619  0.3619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284712.55257203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.99381010
  PAW double counting   =     21673.25069083   -21723.29431325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2809.62335823
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85409212 eV

  energy without entropy =     -479.85409212  energy(sigma->0) =     -479.85409212


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




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


    POTLOK:  cpu time      1.1928: real time      1.1994
    SETDIJ:  cpu time      0.0095: real time      0.0095
     EDDAV:  cpu time     96.0448: real time     96.8074
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.3367: real time      4.3669
    MIXING:  cpu time      0.0681: real time      0.0688
    --------------------------------------------
      LOOP:  cpu time    101.6525: real time    102.4527

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) : 0.1397995E-05  (-0.1891673E-06)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1077487 magnetization 

 Broyden mixing:
  rms(total) = 0.39110E-02    rms(broyden)= 0.39110E-02
  rms(prec ) = 0.42530E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3744
 16.3860  6.7361  2.8817  2.3776  2.3776  1.4280  1.4280  1.8454  1.8454  1.3550
  1.3550  1.1139  0.9506  0.9506  0.9447  0.9447  0.8519  0.8519  0.4322  0.4322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284712.53933433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.99319155
  PAW double counting   =     21673.00059918   -21723.04406048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2809.63613711
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85409072 eV

  energy without entropy =     -479.85409072  energy(sigma->0) =     -479.85409072


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




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


    POTLOK:  cpu time      1.1864: real time      1.1925
    SETDIJ:  cpu time      0.0159: real time      0.0159
     EDDAV:  cpu time    114.7418: real time    115.6415
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3234: real time      4.3500
    MIXING:  cpu time      0.0708: real time      0.0716
    --------------------------------------------
      LOOP:  cpu time    120.3389: real time    121.2721

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.2671086E-03  (-0.4759849E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1076901 magnetization 

 Broyden mixing:
  rms(total) = 0.33448E-02    rms(broyden)= 0.33448E-02
  rms(prec ) = 0.36720E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4387
 17.8275  7.1956  2.7415  2.6378  2.6378  1.5447  1.5447  1.9383  1.8004  1.5074
  1.5074  1.1982  0.9464  0.9464  0.9153  0.9153  0.8617  0.8617  0.6050  0.5392
  0.5392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284714.08517546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.99236005
  PAW double counting   =     21673.94506586   -21723.98725995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2808.09099880
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85435783 eV

  energy without entropy =     -479.85435783  energy(sigma->0) =     -479.85435783


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




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


    POTLOK:  cpu time      1.1918: real time      1.1980
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time    119.4021: real time    120.3752
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.3231: real time      4.3506
    MIXING:  cpu time      0.0734: real time      0.0742
    --------------------------------------------
      LOOP:  cpu time    125.0032: real time    126.0110

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) :-0.2043609E-03  (-0.8343493E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1077278 magnetization 

 Broyden mixing:
  rms(total) = 0.46692E-02    rms(broyden)= 0.46692E-02
  rms(prec ) = 0.48671E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5790
 20.8768  7.8728  3.6037  3.6037  2.5751  2.1902  1.1808  1.1808  1.3485  1.3485
  1.3199  1.3199  0.9517  0.9517  0.9385  0.9244  0.9244  0.8954  0.8954  0.8336
  0.5014  0.5014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284717.56842884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.99090468
  PAW double counting   =     21676.03882545   -21726.07953607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2804.60797788
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85456219 eV

  energy without entropy =     -479.85456219  energy(sigma->0) =     -479.85456219


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




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


    POTLOK:  cpu time      1.1909: real time      1.1974
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time    120.3910: real time    121.3693
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3232: real time      4.3510
    MIXING:  cpu time      0.0776: real time      0.0784
    --------------------------------------------
      LOOP:  cpu time    125.9946: real time    127.0082

 eigenvalue-minimisations  :  3672
 total energy-change (2. order) :-0.8462670E-04  (-0.6963265E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1079241 magnetization 

 Broyden mixing:
  rms(total) = 0.52529E-02    rms(broyden)= 0.52529E-02
  rms(prec ) = 0.54162E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4972
 20.9408  7.9431  3.7107  3.7107  2.5741  2.1864  1.0280  1.0280  1.3261  1.3261
  1.3325  1.3325  1.1048  1.1048  0.9529  0.9222  0.9222  0.8979  0.8979  0.8308
  0.4807  0.4411  0.4411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284719.44537346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98727507
  PAW double counting   =     21677.65607623   -21727.69568204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2802.72859308
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85464682 eV

  energy without entropy =     -479.85464682  energy(sigma->0) =     -479.85464682


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




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


    POTLOK:  cpu time      1.1866: real time      1.1927
    SETDIJ:  cpu time      0.0148: real time      0.0148
     EDDAV:  cpu time    119.6051: real time    120.5724
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.3398: real time      4.3673
    MIXING:  cpu time      0.0791: real time      0.0795
    --------------------------------------------
      LOOP:  cpu time    125.2261: real time    126.2275

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) :-0.3189784E-04  (-0.1155849E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1079612 magnetization 

 Broyden mixing:
  rms(total) = 0.35153E-02    rms(broyden)= 0.35153E-02
  rms(prec ) = 0.37144E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5876
 22.1628  8.1977  3.8489  3.8489  2.5678  2.1999  1.2350  1.2350  1.6546  1.6546
  1.3805  1.3805  1.3717  1.3717  0.9102  0.9102  0.9185  0.9185  0.8743  0.8664
  0.7809  0.7809  0.5166  0.5166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284720.28241891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98926795
  PAW double counting   =     21678.12189802   -21728.16152845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2801.89354779
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85467872 eV

  energy without entropy =     -479.85467872  energy(sigma->0) =     -479.85467872


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




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


    POTLOK:  cpu time      1.1839: real time      1.1906
    SETDIJ:  cpu time      0.0171: real time      0.0172
     EDDAV:  cpu time    136.9458: real time    138.3813
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3186: real time      4.3449
    MIXING:  cpu time      0.0837: real time      0.0842
    --------------------------------------------
      LOOP:  cpu time    142.5496: real time    144.0187

 eigenvalue-minimisations  :  4296
 total energy-change (2. order) :-0.9203114E-04  (-0.5577183E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1077179 magnetization 

 Broyden mixing:
  rms(total) = 0.20225E-02    rms(broyden)= 0.20225E-02
  rms(prec ) = 0.23038E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0393
 31.8868 10.3636  5.4964  2.9143  2.5761  2.2775  1.3358  1.3358  1.7783  1.7783
  1.5491  1.5491  1.1922  1.1922  0.8651  0.8651  0.9482  0.9482  0.9245  0.8519
  0.8519  0.8032  0.6796  0.5101  0.5101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284721.37281717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.99246799
  PAW double counting   =     21677.11444959   -21727.15444796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2800.80607366
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85477075 eV

  energy without entropy =     -479.85477075  energy(sigma->0) =     -479.85477075


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




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


    POTLOK:  cpu time      1.1844: real time      1.1905
    SETDIJ:  cpu time      0.0180: real time      0.0180
     EDDAV:  cpu time    145.6814: real time    146.8552
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3120: real time      4.3505
    MIXING:  cpu time      0.0868: real time      0.0876
    --------------------------------------------
      LOOP:  cpu time    151.2830: real time    152.5023

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) :-0.7664354E-04  (-0.1208373E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1077662 magnetization 

 Broyden mixing:
  rms(total) = 0.14123E-02    rms(broyden)= 0.14123E-02
  rms(prec ) = 0.17459E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1368
 35.8737 11.0035  5.6568  2.9653  2.5150  2.2976  1.3340  1.3340  1.6537  1.6537
  1.5461  1.5461  1.0868  1.0868  1.0125  1.0125  0.9898  0.9580  0.9580  0.8541
  0.8541  0.8309  0.7546  0.7546  0.5119  0.5119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284723.02764435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.99174076
  PAW double counting   =     21676.12824990   -21726.16798129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2799.15086288
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85484739 eV

  energy without entropy =     -479.85484739  energy(sigma->0) =     -479.85484739


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




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


    POTLOK:  cpu time      1.1835: real time      1.1924
    SETDIJ:  cpu time      0.0157: real time      0.0160
     EDDAV:  cpu time    135.4332: real time    136.5483
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3211: real time      4.3501
    MIXING:  cpu time      0.0897: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time    141.0437: real time    142.1975

 eigenvalue-minimisations  :  4240
 total energy-change (2. order) :-0.8367974E-04  (-0.1451195E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1079559 magnetization 

 Broyden mixing:
  rms(total) = 0.15724E-02    rms(broyden)= 0.15724E-02
  rms(prec ) = 0.18582E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0837
 36.8995 11.1022  5.7703  2.9958  2.5191  2.2453  1.3445  1.3445  1.6932  1.6932
  1.7027  1.0989  1.0989  1.3374  1.1569  0.9740  0.9740  0.9582  0.9582  0.8490
  0.8490  0.8295  0.7353  0.7353  0.5130  0.5130  0.3700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284724.22335660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98978734
  PAW double counting   =     21676.55243370   -21726.59182246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2797.95362352
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85493107 eV

  energy without entropy =     -479.85493107  energy(sigma->0) =     -479.85493107


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




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


    POTLOK:  cpu time      1.1861: real time      1.1931
    SETDIJ:  cpu time      0.0162: real time      0.0162
     EDDAV:  cpu time    118.4987: real time    119.4806
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3340: real time      4.3605
    MIXING:  cpu time      0.0927: real time      0.0935
    --------------------------------------------
      LOOP:  cpu time    124.1280: real time    125.1443

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) :-0.5307850E-04  (-0.6274508E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078587 magnetization 

 Broyden mixing:
  rms(total) = 0.23706E-02    rms(broyden)= 0.23706E-02
  rms(prec ) = 0.25631E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9867
 36.5404 11.1042  5.7000  2.9688  2.4983  2.2799  1.3874  1.3874  1.7553  1.7553
  1.1854  1.1854  1.4660  1.4339  1.1653  0.9657  0.9657  0.9392  0.9392  0.8339
  0.8339  0.8050  0.7049  0.7049  0.5563  0.5563  0.5054  0.5054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284724.52412737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.99099051
  PAW double counting   =     21676.62666068   -21726.66643413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2797.65372431
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85498415 eV

  energy without entropy =     -479.85498415  energy(sigma->0) =     -479.85498415


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




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


    POTLOK:  cpu time      1.1855: real time      1.1919
    SETDIJ:  cpu time      0.0165: real time      0.0166
     EDDAV:  cpu time     94.8596: real time     95.6573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.3323: real time      4.3624
    MIXING:  cpu time      0.0976: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time    100.4923: real time    101.3272

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.2336187E-04  (-0.2835197E-06)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078885 magnetization 

 Broyden mixing:
  rms(total) = 0.20796E-02    rms(broyden)= 0.20795E-02
  rms(prec ) = 0.22910E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0621
 38.2621 11.5154  6.1108  3.1214  2.5351  2.2312  1.8581  1.8581  1.8737  1.8737
  1.3029  1.3029  1.5020  1.2404  1.2404  0.8839  0.8839  0.9613  0.9613  0.9338
  0.9338  0.8392  0.8392  0.8003  0.7082  0.7082  0.5122  0.5122  0.4966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284724.68012057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98991654
  PAW double counting   =     21676.49221282   -21726.53184534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2797.49682143
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85500751 eV

  energy without entropy =     -479.85500751  energy(sigma->0) =     -479.85500751


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




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


    POTLOK:  cpu time      1.1928: real time      1.2006
    SETDIJ:  cpu time      0.0160: real time      0.0160
     EDDAV:  cpu time    119.1608: real time    120.1727
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3339: real time      4.3626
    MIXING:  cpu time      0.1015: real time      0.1021
    --------------------------------------------
      LOOP:  cpu time    124.8053: real time    125.8544

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) :-0.2770858E-03  (-0.2308228E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1079441 magnetization 

 Broyden mixing:
  rms(total) = 0.22360E-02    rms(broyden)= 0.22360E-02
  rms(prec ) = 0.23869E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2231
 42.9591 12.5585  6.7505  3.5802  2.6450  2.2600  2.2600  1.3175  1.3175  1.6936
  1.6936  1.4050  1.4050  1.2933  1.2933  1.1509  1.1509  0.9564  0.9564  0.9686
  0.8543  0.8543  0.8222  0.7837  0.7837  0.7129  0.7129  0.5119  0.5119  0.5286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284726.83968983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98724541
  PAW double counting   =     21676.59828475   -21726.63781880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2795.33495659
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85528460 eV

  energy without entropy =     -479.85528460  energy(sigma->0) =     -479.85528460


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




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


    POTLOK:  cpu time      1.1945: real time      1.2016
    SETDIJ:  cpu time      0.0169: real time      0.0170
     EDDAV:  cpu time    118.6234: real time    119.6444
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3196: real time      4.3518
    MIXING:  cpu time      0.1087: real time      0.1095
    --------------------------------------------
      LOOP:  cpu time    124.2635: real time    125.3246

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) :-0.5625532E-04  (-0.1300720E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1079358 magnetization 

 Broyden mixing:
  rms(total) = 0.25409E-02    rms(broyden)= 0.25409E-02
  rms(prec ) = 0.26578E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2322
 44.2290 12.8675  6.9304  3.7813  2.7689  2.4422  2.3355  1.8314  1.8314  1.3186
  1.3186  1.4253  1.4253  1.3641  1.3641  0.8730  0.8730  0.9640  0.9640  1.0053
  0.9369  0.9369  0.8320  0.8320  0.8916  0.8421  0.7198  0.7198  0.5120  0.5120
  0.5503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284728.11339560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.98824923
  PAW double counting   =     21675.86254717   -21725.90255047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2794.06184165
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85534085 eV

  energy without entropy =     -479.85534085  energy(sigma->0) =     -479.85534085


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




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


    POTLOK:  cpu time      1.1964: real time      1.2050
    SETDIJ:  cpu time      0.0145: real time      0.0146
     EDDAV:  cpu time    133.2652: real time    134.3491
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.3170: real time      4.3472
    MIXING:  cpu time      0.1091: real time      0.1098
    --------------------------------------------
      LOOP:  cpu time    138.9029: real time    140.0264

 eigenvalue-minimisations  :  4144
 total energy-change (2. order) :-0.4372632E-06  (-0.3631329E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078248 magnetization 

 Broyden mixing:
  rms(total) = 0.22620E-02    rms(broyden)= 0.22620E-02
  rms(prec ) = 0.23805E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2093
 44.9277 13.1390  7.1178  4.1046  2.8891  2.4582  2.3261  1.7798  1.7798  1.3067
  1.3067  1.3340  1.3340  1.4180  1.4180  0.9924  0.9924  0.9402  0.9402  0.9647
  0.9647  0.9927  0.9927  0.9361  0.8481  0.8481  0.7655  0.6658  0.6658  0.5120
  0.5120  0.5245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284728.70332688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.99056357
  PAW double counting   =     21675.34291922   -21725.38352234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2793.47362533
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85534129 eV

  energy without entropy =     -479.85534129  energy(sigma->0) =     -479.85534129


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




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


    POTLOK:  cpu time      1.1945: real time      1.2013
    SETDIJ:  cpu time      0.0224: real time      0.0225
     EDDAV:  cpu time    119.9661: real time    120.9014
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.3330: real time      4.3601
    MIXING:  cpu time      0.1181: real time      0.1187
    --------------------------------------------
      LOOP:  cpu time    125.6347: real time    126.6046

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) : 0.8045878E-05  (-0.1881743E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078408 magnetization 

 Broyden mixing:
  rms(total) = 0.17028E-02    rms(broyden)= 0.17028E-02
  rms(prec ) = 0.18371E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2812
 47.0555 13.5230  7.8846  4.6001  2.9148  2.4587  1.4385  1.4385  1.3163  1.3163
  2.0487  2.0487  1.8471  1.8471  1.1798  1.1798  1.2764  1.2764  0.7830  0.7830
  0.9800  0.9800  0.9256  0.9256  0.8597  0.8597  0.8061  0.8061  0.5120  0.5120
  0.6771  0.6771  0.5435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284729.33092491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.99087471
  PAW double counting   =     21675.25007514   -21725.29067286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2792.84633580
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85533325 eV

  energy without entropy =     -479.85533325  energy(sigma->0) =     -479.85533325


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




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


    POTLOK:  cpu time      1.1971: real time      1.2040
    SETDIJ:  cpu time      0.0153: real time      0.0154
     EDDAV:  cpu time    156.9088: real time    158.3450
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3324: real time      4.3597
    MIXING:  cpu time      0.1162: real time      0.1170
    --------------------------------------------
      LOOP:  cpu time    162.5702: real time    164.0414

 eigenvalue-minimisations  :  5072
 total energy-change (2. order) : 0.2210054E-04  (-0.1809457E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078563 magnetization 

 Broyden mixing:
  rms(total) = 0.12696E-02    rms(broyden)= 0.12696E-02
  rms(prec ) = 0.14055E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3351
 48.9158 14.0595  8.6178  5.1078  2.8596  2.4243  2.4044  2.4044  1.4838  1.4838
  1.3170  1.3170  1.7567  1.7567  1.2569  1.2569  1.2577  1.2577  0.8172  0.8172
  0.9622  0.9622  0.9319  0.9319  0.8218  0.8218  0.8505  0.8505  0.8082  0.5120
  0.5120  0.6625  0.6625  0.5318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284730.58297747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.99121954
  PAW double counting   =     21675.55643735   -21725.59656350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2791.59507753
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85531115 eV

  energy without entropy =     -479.85531115  energy(sigma->0) =     -479.85531115


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




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


    POTLOK:  cpu time      1.1938: real time      1.2006
    SETDIJ:  cpu time      0.0143: real time      0.0144
     EDDAV:  cpu time    149.0422: real time    150.2904
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3277: real time      4.3553
    MIXING:  cpu time      0.1224: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time    154.7008: real time    155.9841

 eigenvalue-minimisations  :  4744
 total energy-change (2. order) :-0.5432368E-05  (-0.7262915E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1077384 magnetization 

 Broyden mixing:
  rms(total) = 0.18881E-02    rms(broyden)= 0.18881E-02
  rms(prec ) = 0.19744E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2803
 48.9996 14.1692  8.8613  5.1878  2.6793  2.6144  2.6144  2.3384  1.5061  1.5061
  1.3160  1.3160  1.7290  1.7290  1.2551  1.2551  1.2679  1.2679  0.8700  0.8700
  0.9486  0.9486  0.9494  0.9494  0.8615  0.8615  0.8376  0.8376  0.5120  0.5120
  0.6950  0.6950  0.7202  0.5645  0.5645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284731.73071769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.99371007
  PAW double counting   =     21675.97483904   -21726.01536361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2790.44943486
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85531658 eV

  energy without entropy =     -479.85531658  energy(sigma->0) =     -479.85531658


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




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


    POTLOK:  cpu time      1.1878: real time      1.1940
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time    119.2553: real time    120.2829
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3330: real time      4.3635
    MIXING:  cpu time      0.1279: real time      0.1285
    --------------------------------------------
      LOOP:  cpu time    124.9235: real time    125.9885

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.1494407E-04  (-0.3832401E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1077562 magnetization 

 Broyden mixing:
  rms(total) = 0.22329E-02    rms(broyden)= 0.22329E-02
  rms(prec ) = 0.23020E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2871
 49.2086 15.2459  9.0758  5.6545  2.9406  2.9406  2.5796  2.3186  1.4770  1.4770
  1.3157  1.3157  1.5309  1.5309  1.6102  1.6102  0.9797  0.9797  1.1724  1.1724
  0.9589  0.9589  0.9529  0.9529  0.8269  0.8269  0.8394  0.8394  0.7889  0.6999
  0.6999  0.5120  0.5120  0.6452  0.6452  0.5399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284732.44468521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.99430177
  PAW double counting   =     21676.25065433   -21726.29122907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2789.73602380
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85533152 eV

  energy without entropy =     -479.85533152  energy(sigma->0) =     -479.85533152


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




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time      1.1839: real time      1.1901
    SETDIJ:  cpu time      0.0176: real time      0.0176
     EDDAV:  cpu time    106.1838: real time    107.1202
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3174: real time      4.3618
    MIXING:  cpu time      0.1325: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time    111.8356: real time    112.8239

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) :-0.8781939E-05  (-0.3702431E-06)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1077759 magnetization 

 Broyden mixing:
  rms(total) = 0.19287E-02    rms(broyden)= 0.19287E-02
  rms(prec ) = 0.19992E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4101
 51.1773 17.4193 10.2467  5.8728  3.2215  3.2215  2.5426  2.1148  1.8755  1.8755
  1.4878  1.4878  1.3165  1.3165  1.7822  1.2732  1.2732  1.1142  1.1142  0.9651
  0.9651  1.0647  1.0647  0.7867  0.7867  0.9272  0.9272  0.8833  0.8833  0.5120
  0.5120  0.8253  0.7615  0.6930  0.6930  0.6421  0.5467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284733.18195983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.99375236
  PAW double counting   =     21676.55346876   -21726.59370543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2788.99854663
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85534030 eV

  energy without entropy =     -479.85534030  energy(sigma->0) =     -479.85534030


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




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    POTLOK:  cpu time      1.1785: real time      1.1849
    SETDIJ:  cpu time      0.0157: real time      0.0157
     EDDAV:  cpu time    109.8449: real time    110.7979
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3255: real time      4.3567
    MIXING:  cpu time      0.1396: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time    115.5045: real time    116.4961

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.1572415E-04  (-0.5029784E-06)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1077887 magnetization 

 Broyden mixing:
  rms(total) = 0.13815E-02    rms(broyden)= 0.13815E-02
  rms(prec ) = 0.14534E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4741
 52.4161 19.1952 10.8934  6.2874  3.8419  2.9000  2.4505  2.2954  2.2954  1.4902
  1.4902  1.3158  1.3158  1.7896  1.7896  1.2969  1.2969  1.2363  1.2363  0.9773
  0.9773  0.5120  0.5120  0.7516  0.7516  1.0408  0.9681  0.9681  0.8834  0.8834
  0.8698  0.8698  0.8324  0.7568  0.7568  0.6642  0.6642  0.5443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284734.37241473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.99336910
  PAW double counting   =     21676.64190160   -21726.68197933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2787.80788314
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85535603 eV

  energy without entropy =     -479.85535603  energy(sigma->0) =     -479.85535603


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




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    POTLOK:  cpu time      1.1695: real time      1.1774
    SETDIJ:  cpu time      0.0203: real time      0.0204
     EDDAV:  cpu time    130.9458: real time    132.1075
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3157: real time      4.3549
    MIXING:  cpu time      0.1441: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time    136.5958: real time    137.8055

 eigenvalue-minimisations  :  4088
 total energy-change (2. order) :-0.2084877E-04  (-0.2415212E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078831 magnetization 

 Broyden mixing:
  rms(total) = 0.10720E-02    rms(broyden)= 0.10719E-02
  rms(prec ) = 0.11353E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3953
 52.4845 19.2036 10.9242  6.2815  3.8407  2.9183  2.4358  2.3800  2.3800  1.4939
  1.4939  1.3157  1.3157  1.7443  1.7443  1.3113  1.3113  1.2247  1.2247  0.9857
  0.9857  0.7516  0.7516  1.0190  0.9664  0.9664  0.8924  0.8924  0.8667  0.8667
  0.8436  0.5120  0.5120  0.7437  0.7437  0.6620  0.6620  0.2213  0.5442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284735.13253669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.99122933
  PAW double counting   =     21676.39053552   -21726.43013159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2787.04612391
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85537688 eV

  energy without entropy =     -479.85537688  energy(sigma->0) =     -479.85537688


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




--------------------------------------- Iteration      1(  41)  ---------------------------------------


    POTLOK:  cpu time      1.1706: real time      1.1770
    SETDIJ:  cpu time      0.0184: real time      0.0185
     EDDAV:  cpu time    128.9293: real time    130.4523
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3011: real time      4.3481
    MIXING:  cpu time      0.1478: real time      0.1485
    --------------------------------------------
      LOOP:  cpu time    134.5676: real time    136.1449

 eigenvalue-minimisations  :  4016
 total energy-change (2. order) :-0.2373843E-04  (-0.1031794E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078499 magnetization 

 Broyden mixing:
  rms(total) = 0.15339E-02    rms(broyden)= 0.15339E-02
  rms(prec ) = 0.15709E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4087
 52.7770 19.7606 11.2401  6.5001  3.9837  2.9933  2.4887  2.2413  2.2413  1.5025
  1.5025  1.3156  1.3156  1.8244  1.8244  1.5045  1.5045  1.2416  1.2416  1.2485
  1.2485  0.8689  0.8689  0.5120  0.5120  0.7370  0.7370  1.0006  0.9591  0.9591
  0.9166  0.9166  0.8300  0.8300  0.8149  0.8149  0.6912  0.6676  0.6676  0.5447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284735.30268975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.99153601
  PAW double counting   =     21676.22281304   -21726.26274304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2786.87596735
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85540061 eV

  energy without entropy =     -479.85540061  energy(sigma->0) =     -479.85540061


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




--------------------------------------- Iteration      1(  42)  ---------------------------------------


    POTLOK:  cpu time      1.1748: real time      1.1810
    SETDIJ:  cpu time      0.0179: real time      0.0180
     EDDAV:  cpu time    116.9459: real time    117.9575
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      4.3226: real time      4.3514
    MIXING:  cpu time      0.1553: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time    122.6172: real time    123.6651

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.4376097E-04  (-0.5219650E-06)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078325 magnetization 

 Broyden mixing:
  rms(total) = 0.17026E-02    rms(broyden)= 0.17026E-02
  rms(prec ) = 0.17281E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4677
 52.7892 21.3541 11.7519  7.1656  4.8299  3.1019  2.5978  2.5978  2.5038  1.9342
  1.9342  1.4832  1.4832  1.3159  1.3159  1.7325  1.7325  1.1976  1.1976  1.2668
  1.2668  0.9491  0.9491  0.7539  0.7539  0.5120  0.5120  0.9407  0.9407  0.9241
  0.9241  0.9307  0.8590  0.8590  0.7477  0.7477  0.7569  0.6682  0.6682  0.6800
  0.5443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284735.83331651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.99204340
  PAW double counting   =     21675.75865400   -21725.79896099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2786.34551475
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85544438 eV

  energy without entropy =     -479.85544438  energy(sigma->0) =     -479.85544438


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




--------------------------------------- Iteration      1(  43)  ---------------------------------------


    POTLOK:  cpu time      1.1777: real time      1.1836
    SETDIJ:  cpu time      0.0200: real time      0.0201
     EDDAV:  cpu time    133.5733: real time    134.6765
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3302: real time      4.3595
    MIXING:  cpu time      0.1566: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time    139.2582: real time    140.3975

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4939764E-04  (-0.5618206E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078338 magnetization 

 Broyden mixing:
  rms(total) = 0.23786E-02    rms(broyden)= 0.23786E-02
  rms(prec ) = 0.24064E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3861
 52.6297 21.3905 11.7220  7.1338  4.7518  3.0914  2.7521  2.7521  2.4845  1.8890
  1.8890  1.4836  1.4836  1.3158  1.3158  1.7266  1.7266  1.2074  1.2074  1.2718
  1.2718  0.9480  0.9480  0.1437  0.7561  0.7561  0.5120  0.5120  0.9427  0.9427
  0.9253  0.9253  0.9169  0.8560  0.8560  0.7374  0.7374  0.7361  0.6686  0.6686
  0.6869  0.5443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284736.33101391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.99049131
  PAW double counting   =     21675.27981748   -21725.31995538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2785.84648373
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85549377 eV

  energy without entropy =     -479.85549377  energy(sigma->0) =     -479.85549377


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




--------------------------------------- Iteration      1(  44)  ---------------------------------------


    POTLOK:  cpu time      1.1756: real time      1.1818
    SETDIJ:  cpu time      0.0182: real time      0.0183
     EDDAV:  cpu time    117.7440: real time    118.7292
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.3253: real time      4.3533
    MIXING:  cpu time      0.1635: real time      0.1648
    --------------------------------------------
      LOOP:  cpu time    123.4275: real time    124.4483

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) :-0.7455597E-05  (-0.2780959E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078461 magnetization 

 Broyden mixing:
  rms(total) = 0.25871E-02    rms(broyden)= 0.25871E-02
  rms(prec ) = 0.26132E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3238
 52.7698 21.4384 11.7411  7.1331  4.6681  3.2612  3.0023  2.5519  2.4985  1.8908
  1.8908  1.4839  1.4839  1.3158  1.3158  1.7063  1.7063  1.1846  1.1846  1.2885
  1.2885  0.9503  0.9503  0.2662  0.2662  0.7541  0.7541  0.5120  0.5120  0.9419
  0.9419  0.9376  0.9376  0.9095  0.8555  0.8555  0.7373  0.7373  0.7245  0.6970
  0.6680  0.6680  0.5442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284736.41611371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.99041417
  PAW double counting   =     21675.26463277   -21725.30484149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2785.76124344
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85550123 eV

  energy without entropy =     -479.85550123  energy(sigma->0) =     -479.85550123


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




--------------------------------------- Iteration      1(  45)  ---------------------------------------


    POTLOK:  cpu time      1.1760: real time      1.1848
    SETDIJ:  cpu time      0.0150: real time      0.0151
     EDDAV:  cpu time     91.1560: real time     91.8888
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3134: real time      4.3457
    MIXING:  cpu time      0.1708: real time      0.1721
    --------------------------------------------
      LOOP:  cpu time     96.8316: real time     97.6070

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) :-0.6836617E-05  (-0.2302547E-06)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078476 magnetization 

 Broyden mixing:
  rms(total) = 0.24201E-02    rms(broyden)= 0.24201E-02
  rms(prec ) = 0.24451E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2776
 52.7448 21.4974 11.7235  7.0976  4.3080  3.7313  3.1773  2.5403  2.4612  1.9382
  1.9382  1.4849  1.4849  1.3158  1.3158  1.6524  1.6524  1.2963  1.2963  1.1523
  1.1523  0.6385  0.6385  0.9489  0.9489  0.9445  0.9445  0.9428  0.9428  0.7575
  0.7575  0.8996  0.8493  0.8493  0.5120  0.5120  0.7269  0.7269  0.7399  0.6709
  0.6709  0.6591  0.5445  0.4264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284736.49908807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.99034569
  PAW double counting   =     21675.23115363   -21725.27136755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2785.67820223
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85550807 eV

  energy without entropy =     -479.85550807  energy(sigma->0) =     -479.85550807


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




--------------------------------------- Iteration      1(  46)  ---------------------------------------


    POTLOK:  cpu time      1.1752: real time      1.1829
    SETDIJ:  cpu time      0.0158: real time      0.0159
     EDDAV:  cpu time     85.4971: real time     86.1853
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3182: real time      4.3461
    MIXING:  cpu time      0.1587: real time      0.1595
    --------------------------------------------
      LOOP:  cpu time     91.1653: real time     91.8902

 eigenvalue-minimisations  :  2296
 total energy-change (2. order) :-0.2399356E-04  (-0.1664700E-06)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078557 magnetization 

 Broyden mixing:
  rms(total) = 0.21660E-02    rms(broyden)= 0.21660E-02
  rms(prec ) = 0.21916E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7064
 52.3119 24.9859 12.4557  8.9955  5.3840  3.3697  2.7846  2.7846  2.3552  2.3552
  2.3549  1.5124  1.5124  1.2952  1.2952  1.6207  1.6207  1.5043  1.3200  1.3200
  0.9743  0.9743  1.0944  1.0944  0.5071  0.5071  0.6101  0.6101  0.7586  0.7586
  0.8327  0.8327  0.8552  0.6981  0.6981  0.5576  0.6410  0.6410  0.7427  0.7279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284736.62777857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.99019411
  PAW double counting   =     21675.16181189   -21725.20211575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2785.54929420
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85553206 eV

  energy without entropy =     -479.85553206  energy(sigma->0) =     -479.85553206


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




--------------------------------------- Iteration      1(  47)  ---------------------------------------


    POTLOK:  cpu time      1.1767: real time      1.1832
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time    150.1068: real time    151.3973
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3338: real time      4.3626
    MIXING:  cpu time      0.1525: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time    155.7898: real time    157.1166

 eigenvalue-minimisations  :  4872
 total energy-change (2. order) :-0.2598582E-04  (-0.1935708E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078830 magnetization 

 Broyden mixing:
  rms(total) = 0.10196E-02    rms(broyden)= 0.10196E-02
  rms(prec ) = 0.10404E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6513
 52.5878 25.3981 12.5971  9.1018  5.3429  3.1865  3.1865  2.9929  2.4997  2.4383
  1.5173  1.5173  1.2989  1.2989  1.9234  1.6183  1.6183  1.5920  1.3309  1.3309
  0.9732  0.9732  1.0633  1.0633  0.3409  0.5897  0.5897  0.5117  0.5117  0.7597
  0.7597  0.7936  0.7936  0.5391  0.6444  0.6444  0.7556  0.7556  0.7631  0.7492
  0.7492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284737.52531202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.99013569
  PAW double counting   =     21675.96433269   -21726.00426391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2784.65210097
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85555805 eV

  energy without entropy =     -479.85555805  energy(sigma->0) =     -479.85555805


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




--------------------------------------- Iteration      1(  48)  ---------------------------------------


    POTLOK:  cpu time      1.1765: real time      1.1835
    SETDIJ:  cpu time      0.0199: real time      0.0200
     EDDAV:  cpu time    112.5384: real time    113.4411
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.3229: real time      4.3511
    MIXING:  cpu time      0.1586: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time    118.2172: real time    119.1560

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) :-0.1014628E-04  (-0.3850385E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078666 magnetization 

 Broyden mixing:
  rms(total) = 0.10837E-02    rms(broyden)= 0.10837E-02
  rms(prec ) = 0.11009E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5639
 52.5442 25.4065 12.5724  9.0702  5.3169  3.1987  3.1987  3.0191  2.4721  2.4464
  1.5161  1.5161  1.2994  1.2994  1.9515  1.6008  1.6008  1.5695  1.3264  1.3264
  0.9621  0.9621  0.2491  0.2491  1.0720  1.0720  0.6147  0.6147  0.5093  0.5093
  0.7507  0.7507  0.7858  0.7858  0.7235  0.7235  0.6423  0.6423  0.5742  0.7537
  0.7537  0.7320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284737.63357713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.99064892
  PAW double counting   =     21675.98573957   -21726.02571763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2784.54431238
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85556819 eV

  energy without entropy =     -479.85556819  energy(sigma->0) =     -479.85556819


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




--------------------------------------- Iteration      1(  49)  ---------------------------------------


    POTLOK:  cpu time      1.1781: real time      1.1842
    SETDIJ:  cpu time      0.0175: real time      0.0175
     EDDAV:  cpu time     88.8775: real time     89.9133
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time     90.0734: real time     91.1155

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) :-0.1408007E-06  (-0.1072768E-06)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078666 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284737.63313631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.99064634
  PAW double counting   =     21675.98526367   -21726.02524126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2784.54475124
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85556833 eV

  energy without entropy =     -479.85556833  energy(sigma->0) =     -479.85556833


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




 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 -58.8677       2 -58.8832       3 -58.8677       4 -58.8872       5 -58.8872
       6 -58.8875       7 -58.8875       8 -58.8873       9 -58.8867      10 -58.8873
      11 -58.8873      12 -58.8872      13 -58.8867      14 -58.8763      15 -58.8832
      16 -58.8848      17 -58.8872      18 -58.8867      19 -58.8740      20 -58.8848
      21 -58.8873      22 -58.8867      23 -58.8740      24 -58.8763      25 -42.5591
      26 -42.5573      27 -42.5579      28 -42.5593      29 -42.5587      30 -42.5592
      31 -42.5726      32 -42.5592      33 -42.5591      34 -42.5592      35 -42.5906
      36 -42.5528      37 -42.5560      38 -42.5528      39 -42.5906      40 -42.5592
      41 -42.5579      42 -42.5679      43 -42.5593      44 -42.5587      45 -42.5560
      46 -42.5573      47 -42.5726      48 -42.5679      49 -72.4847      50 -72.4769
      51 -72.4782      52 -72.4729      53 -72.4750      54 -72.4778      55 -72.4769
      56 -72.4847      57 -72.4729      58 -72.4782      59 -72.4769      60 -72.4750
      61 -72.4776      62 -72.4769      63 -72.4778      64 -72.4779      65 -72.4777
      66 -72.4778      67 -72.4786      68 -72.4777      69 -72.4779      70 -72.4778
      71 -72.4776      72 -72.4786
 
 
 
 E-fermi :  -6.8647     XC(G=0):  -2.9404     alpha+bet : -1.9814

 Fermi energy:        -6.8646870353

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.7878      2.00000
      2     -21.7703      2.00000
      3     -21.7455      2.00000
      4     -21.7165      2.00000
      5     -21.6863      2.00000
      6     -21.6712      2.00000
      7     -21.6707      2.00000
      8     -21.6606      2.00000
      9     -21.6594      2.00000
     10     -21.6550      2.00000
     11     -21.6435      2.00000
     12     -21.6416      2.00000
     13     -21.6319      2.00000
     14     -21.6251      2.00000
     15     -21.6231      2.00000
     16     -21.6146      2.00000
     17     -21.6084      2.00000
     18     -21.6068      2.00000
     19     -21.6057      2.00000
     20     -21.5993      2.00000
     21     -21.5800      2.00000
     22     -21.5596      2.00000
     23     -21.5438      2.00000
     24     -21.5357      2.00000
     25     -12.8004      2.00000
     26     -12.7972      2.00000
     27     -12.7925      2.00000
     28     -12.7851      2.00000
     29     -12.7739      2.00000
     30     -12.7612      2.00000
     31     -12.7527      2.00000
     32     -12.7520      2.00000
     33     -12.7513      2.00000
     34     -12.7498      2.00000
     35     -12.7476      2.00000
     36     -12.7464      2.00000
     37     -12.7461      2.00000
     38     -12.7448      2.00000
     39     -12.7415      2.00000
     40     -12.7405      2.00000
     41     -12.7393      2.00000
     42     -12.7381      2.00000
     43     -12.7345      2.00000
     44     -12.7337      2.00000
     45     -12.7263      2.00000
     46     -12.7251      2.00000
     47     -12.7201      2.00000
     48     -12.7193      2.00000
     49      -8.8876      2.00000
     50      -8.8875      2.00000
     51      -8.8594      2.00000
     52      -8.8583      2.00000
     53      -8.8329      2.00000
     54      -8.8137      2.00000
     55      -8.8136      2.00000
     56      -8.8096      2.00000
     57      -8.8026      2.00000
     58      -8.8024      2.00000
     59      -8.7887      2.00000
     60      -8.7879      2.00000
     61      -8.7828      2.00000
     62      -8.7683      2.00000
     63      -8.7673      2.00000
     64      -8.7643      2.00000
     65      -8.7618      2.00000
     66      -8.7553      2.00000
     67      -8.7406      2.00000
     68      -8.7300      2.00000
     69      -8.7052      2.00000
     70      -8.6640      2.00000
     71      -8.6231      2.00000
     72      -8.5961      2.00000
     73      -8.3682      2.00000
     74      -8.3658      2.00000
     75      -8.2510      2.00000
     76      -8.2143      2.00000
     77      -8.2093      2.00000
     78      -8.1790      2.00000
     79      -8.1355      2.00000
     80      -8.1327      2.00000
     81      -8.1287      2.00000
     82      -8.1147      2.00000
     83      -8.0934      2.00000
     84      -8.0553      2.00000
     85      -8.0124      2.00000
     86      -8.0069      2.00000
     87      -7.9950      2.00000
     88      -7.9232      2.00000
     89      -7.8515      2.00000
     90      -7.8298      2.00000
     91      -7.8018      2.00000
     92      -7.7992      2.00000
     93      -7.7782      2.00000
     94      -7.7246      2.00000
     95      -7.6886      2.00000
     96      -7.5969      2.00000
     97      -7.5960      2.00000
     98      -7.5447      2.00000
     99      -7.5064      2.00000
    100      -7.4726      2.00000
    101      -7.4134      2.00000
    102      -7.3878      2.00000
    103      -7.3397      2.00000
    104      -7.2950      2.00000
    105      -7.2935      2.00000
    106      -7.2461      2.00000
    107      -7.2143      2.00000
    108      -7.1794      2.00000
    109      -7.1529      2.00000
    110      -7.1381      2.00000
    111      -7.1180      2.00000
    112      -7.1034      2.00000
    113      -7.0888      2.00000
    114      -7.0700      2.00000
    115      -7.0488      2.00000
    116      -7.0424      2.00000
    117      -7.0374      2.00000
    118      -7.0346      2.00000
    119      -7.0245      2.00000
    120      -7.0102      2.00000
    121       0.1769      0.00000
    122       0.1775      0.00000
    123       0.3086      0.00000
    124       0.3115      0.00000
    125       0.3253      0.00000
    126       0.3635      0.00000
    127       0.3724      0.00000
    128       0.3733      0.00000
    129       0.3915      0.00000
    130       0.3953      0.00000
    131       0.4075      0.00000
    132       0.4396      0.00000
    133       0.5010      0.00000
    134       0.5163      0.00000
    135       0.5215      0.00000
    136       0.5917      0.00000
    137       0.6867      0.00000
    138       0.7430      0.00000
    139       0.7463      0.00000
    140       0.8101      0.00000
    141       0.8234      0.00000
    142       0.8493      0.00000
    143       0.8901      0.00000
    144       0.9963      0.00000
    145       1.0602      0.00000
    146       1.1262      0.00000
    147       1.1593      0.00000
    148       1.1738      0.00000
    149       1.1938      0.00000
    150       1.2693      0.00000
    151       1.3094      0.00000
    152       1.3510      0.00000
    153       1.4114      0.00000
    154       1.4281      0.00000
    155       1.4516      0.00000
    156       1.4602      0.00000
    157       1.5345      0.00000
    158       1.5353      0.00000
    159       1.6282      0.00000
    160       1.6716      0.00000

 k-point     2 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.7813      2.00000
      2     -21.7641      2.00000
      3     -21.7399      2.00000
      4     -21.7117      2.00000
      5     -21.7029      2.00000
      6     -21.6892      2.00000
      7     -21.6826      2.00000
      8     -21.6700      2.00000
      9     -21.6558      2.00000
     10     -21.6490      2.00000
     11     -21.6452      2.00000
     12     -21.6348      2.00000
     13     -21.6318      2.00000
     14     -21.6299      2.00000
     15     -21.6223      2.00000
     16     -21.6190      2.00000
     17     -21.6064      2.00000
     18     -21.6024      2.00000
     19     -21.5901      2.00000
     20     -21.5854      2.00000
     21     -21.5806      2.00000
     22     -21.5621      2.00000
     23     -21.5468      2.00000
     24     -21.5389      2.00000
     25     -12.8004      2.00000
     26     -12.7964      2.00000
     27     -12.7914      2.00000
     28     -12.7842      2.00000
     29     -12.7738      2.00000
     30     -12.7712      2.00000
     31     -12.7668      2.00000
     32     -12.7639      2.00000
     33     -12.7617      2.00000
     34     -12.7566      2.00000
     35     -12.7551      2.00000
     36     -12.7473      2.00000
     37     -12.7465      2.00000
     38     -12.7415      2.00000
     39     -12.7387      2.00000
     40     -12.7348      2.00000
     41     -12.7338      2.00000
     42     -12.7281      2.00000
     43     -12.7266      2.00000
     44     -12.7249      2.00000
     45     -12.7214      2.00000
     46     -12.7211      2.00000
     47     -12.7190      2.00000
     48     -12.7124      2.00000
     49      -8.9195      2.00000
     50      -8.8835      2.00000
     51      -8.8519      2.00000
     52      -8.8482      2.00000
     53      -8.8431      2.00000
     54      -8.8345      2.00000
     55      -8.8203      2.00000
     56      -8.8171      2.00000
     57      -8.8067      2.00000
     58      -8.7898      2.00000
     59      -8.7831      2.00000
     60      -8.7788      2.00000
     61      -8.7657      2.00000
     62      -8.7622      2.00000
     63      -8.7573      2.00000
     64      -8.7540      2.00000
     65      -8.7460      2.00000
     66      -8.7313      2.00000
     67      -8.7238      2.00000
     68      -8.7205      2.00000
     69      -8.6963      2.00000
     70      -8.6691      2.00000
     71      -8.6325      2.00000
     72      -8.6070      2.00000
     73      -8.4299      2.00000
     74      -8.3486      2.00000
     75      -8.3092      2.00000
     76      -8.2855      2.00000
     77      -8.2676      2.00000
     78      -8.2520      2.00000
     79      -8.2310      2.00000
     80      -8.1937      2.00000
     81      -8.1399      2.00000
     82      -8.1206      2.00000
     83      -8.0556      2.00000
     84      -8.0257      2.00000
     85      -7.9481      2.00000
     86      -7.9317      2.00000
     87      -7.8773      2.00000
     88      -7.8493      2.00000
     89      -7.8324      2.00000
     90      -7.8229      2.00000
     91      -7.8005      2.00000
     92      -7.7593      2.00000
     93      -7.7394      2.00000
     94      -7.6927      2.00000
     95      -7.6719      2.00000
     96      -7.6189      2.00000
     97      -7.5801      2.00000
     98      -7.5478      2.00000
     99      -7.5053      2.00000
    100      -7.4577      2.00000
    101      -7.4180      2.00000
    102      -7.3776      2.00000
    103      -7.3369      2.00000
    104      -7.3049      2.00000
    105      -7.2867      2.00000
    106      -7.2500      2.00000
    107      -7.2335      2.00000
    108      -7.1816      2.00000
    109      -7.1807      2.00000
    110      -7.1454      2.00000
    111      -7.1330      2.00000
    112      -7.1204      2.00000
    113      -7.1182      2.00000
    114      -7.0906      2.00000
    115      -7.0521      2.00000
    116      -7.0437      2.00000
    117      -7.0383      2.00000
    118      -7.0305      2.00000
    119      -7.0253      2.00000
    120      -7.0150      2.00000
    121       0.0977      0.00000
    122       0.1545      0.00000
    123       0.2032      0.00000
    124       0.2365      0.00000
    125       0.2741      0.00000
    126       0.2792      0.00000
    127       0.3492      0.00000
    128       0.3503      0.00000
    129       0.3971      0.00000
    130       0.4011      0.00000
    131       0.4603      0.00000
    132       0.4800      0.00000
    133       0.5608      0.00000
    134       0.5974      0.00000
    135       0.6438      0.00000
    136       0.7001      0.00000
    137       0.7128      0.00000
    138       0.7768      0.00000
    139       0.8006      0.00000
    140       0.8343      0.00000
    141       0.8621      0.00000
    142       0.9108      0.00000
    143       0.9350      0.00000
    144       0.9605      0.00000
    145       1.0334      0.00000
    146       1.0590      0.00000
    147       1.1395      0.00000
    148       1.1722      0.00000
    149       1.2107      0.00000
    150       1.2957      0.00000
    151       1.3398      0.00000
    152       1.3882      0.00000
    153       1.4105      0.00000
    154       1.4344      0.00000
    155       1.4679      0.00000
    156       1.5187      0.00000
    157       1.5254      0.00000
    158       1.5435      0.00000
    159       1.6081      0.00000
    160       1.6594      0.00000

 k-point     3 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.7628      2.00000
      2     -21.7466      2.00000
      3     -21.7353      2.00000
      4     -21.7240      2.00000
      5     -21.7201      2.00000
      6     -21.7006      2.00000
      7     -21.6961      2.00000
      8     -21.6771      2.00000
      9     -21.6681      2.00000
     10     -21.6543      2.00000
     11     -21.6446      2.00000
     12     -21.6345      2.00000
     13     -21.6316      2.00000
     14     -21.6303      2.00000
     15     -21.6200      2.00000
     16     -21.6086      2.00000
     17     -21.6041      2.00000
     18     -21.5890      2.00000
     19     -21.5851      2.00000
     20     -21.5721      2.00000
     21     -21.5691      2.00000
     22     -21.5639      2.00000
     23     -21.5556      2.00000
     24     -21.5485      2.00000
     25     -12.7974      2.00000
     26     -12.7928      2.00000
     27     -12.7883      2.00000
     28     -12.7873      2.00000
     29     -12.7828      2.00000
     30     -12.7817      2.00000
     31     -12.7774      2.00000
     32     -12.7723      2.00000
     33     -12.7706      2.00000
     34     -12.7624      2.00000
     35     -12.7590      2.00000
     36     -12.7500      2.00000
     37     -12.7471      2.00000
     38     -12.7402      2.00000
     39     -12.7347      2.00000
     40     -12.7328      2.00000
     41     -12.7305      2.00000
     42     -12.7271      2.00000
     43     -12.7225      2.00000
     44     -12.7179      2.00000
     45     -12.7158      2.00000
     46     -12.7099      2.00000
     47     -12.7074      2.00000
     48     -12.7062      2.00000
     49      -8.9223      2.00000
     50      -8.8966      2.00000
     51      -8.8840      2.00000
     52      -8.8595      2.00000
     53      -8.8464      2.00000
     54      -8.8416      2.00000
     55      -8.8316      2.00000
     56      -8.8213      2.00000
     57      -8.8010      2.00000
     58      -8.7884      2.00000
     59      -8.7606      2.00000
     60      -8.7573      2.00000
     61      -8.7507      2.00000
     62      -8.7489      2.00000
     63      -8.7259      2.00000
     64      -8.7174      2.00000
     65      -8.7164      2.00000
     66      -8.7081      2.00000
     67      -8.6970      2.00000
     68      -8.6881      2.00000
     69      -8.6846      2.00000
     70      -8.6665      2.00000
     71      -8.6575      2.00000
     72      -8.6369      2.00000
     73      -8.5005      2.00000
     74      -8.4612      2.00000
     75      -8.4462      2.00000
     76      -8.3665      2.00000
     77      -8.2969      2.00000
     78      -8.2670      2.00000
     79      -8.2028      2.00000
     80      -8.1827      2.00000
     81      -8.1634      2.00000
     82      -8.0986      2.00000
     83      -8.0734      2.00000
     84      -8.0597      2.00000
     85      -7.9833      2.00000
     86      -7.8924      2.00000
     87      -7.8538      2.00000
     88      -7.8313      2.00000
     89      -7.8062      2.00000
     90      -7.7576      2.00000
     91      -7.6926      2.00000
     92      -7.6866      2.00000
     93      -7.6510      2.00000
     94      -7.6238      2.00000
     95      -7.6034      2.00000
     96      -7.5647      2.00000
     97      -7.5465      2.00000
     98      -7.5017      2.00000
     99      -7.4756      2.00000
    100      -7.4514      2.00000
    101      -7.4366      2.00000
    102      -7.4015      2.00000
    103      -7.3754      2.00000
    104      -7.3398      2.00000
    105      -7.3067      2.00000
    106      -7.2798      2.00000
    107      -7.2610      2.00000
    108      -7.2458      2.00000
    109      -7.2213      2.00000
    110      -7.1721      2.00000
    111      -7.1412      2.00000
    112      -7.1264      2.00000
    113      -7.1210      2.00000
    114      -7.0991      2.00000
    115      -7.0624      2.00000
    116      -7.0511      2.00000
    117      -7.0460      2.00000
    118      -7.0388      2.00000
    119      -7.0325      2.00000
    120      -7.0154      2.00000
    121       0.0342      0.00000
    122       0.0542      0.00000
    123       0.0913      0.00000
    124       0.1783      0.00000
    125       0.1973      0.00000
    126       0.2886      0.00000
    127       0.3687      0.00000
    128       0.3964      0.00000
    129       0.4048      0.00000
    130       0.4119      0.00000
    131       0.4787      0.00000
    132       0.4945      0.00000
    133       0.5566      0.00000
    134       0.6343      0.00000
    135       0.6888      0.00000
    136       0.7119      0.00000
    137       0.7518      0.00000
    138       0.8259      0.00000
    139       0.8576      0.00000
    140       0.9109      0.00000
    141       0.9363      0.00000
    142       0.9783      0.00000
    143       1.0242      0.00000
    144       1.0504      0.00000
    145       1.0963      0.00000
    146       1.1478      0.00000
    147       1.1618      0.00000
    148       1.2067      0.00000
    149       1.2213      0.00000
    150       1.2745      0.00000
    151       1.3141      0.00000
    152       1.3693      0.00000
    153       1.4043      0.00000
    154       1.4331      0.00000
    155       1.4834      0.00000
    156       1.5087      0.00000
    157       1.5366      0.00000
    158       1.5916      0.00000
    159       1.6071      0.00000
    160       1.6485      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.7467      2.00000
      2     -21.7315      2.00000
      3     -21.7102      2.00000
      4     -21.6855      2.00000
      5     -21.6600      2.00000
      6     -21.6469      2.00000
      7     -21.6466      2.00000
      8     -21.6381      2.00000
      9     -21.6370      2.00000
     10     -21.6337      2.00000
     11     -21.6239      2.00000
     12     -21.6221      2.00000
     13     -21.6146      2.00000
     14     -21.6092      2.00000
     15     -21.6064      2.00000
     16     -21.6002      2.00000
     17     -21.5945      2.00000
     18     -21.5944      2.00000
     19     -21.5927      2.00000
     20     -21.5877      2.00000
     21     -21.5738      2.00000
     22     -21.5581      2.00000
     23     -21.5461      2.00000
     24     -21.5407      2.00000
     25     -13.0439      2.00000
     26     -13.0429      2.00000
     27     -13.0406      2.00000
     28     -13.0371      2.00000
     29     -13.0304      2.00000
     30     -13.0262      2.00000
     31     -13.0260      2.00000
     32     -13.0231      2.00000
     33     -13.0222      2.00000
     34     -13.0213      2.00000
     35     -13.0156      2.00000
     36     -13.0142      2.00000
     37     -13.0067      2.00000
     38     -13.0058      2.00000
     39     -12.9994      2.00000
     40     -12.9978      2.00000
     41     -12.9966      2.00000
     42     -12.9966      2.00000
     43     -12.9953      2.00000
     44     -12.9941      2.00000
     45     -12.9905      2.00000
     46     -12.9896      2.00000
     47     -12.9862      2.00000
     48     -12.9855      2.00000
     49      -8.4593      2.00000
     50      -8.4593      2.00000
     51      -8.4344      2.00000
     52      -8.4341      2.00000
     53      -8.4101      2.00000
     54      -8.4096      2.00000
     55      -8.4078      2.00000
     56      -8.4073      2.00000
     57      -8.4046      2.00000
     58      -8.4041      2.00000
     59      -8.3880      2.00000
     60      -8.3867      2.00000
     61      -8.3837      2.00000
     62      -8.3808      2.00000
     63      -8.3645      2.00000
     64      -8.3610      2.00000
     65      -8.3572      2.00000
     66      -8.3522      2.00000
     67      -8.3252      2.00000
     68      -8.3097      2.00000
     69      -8.2993      2.00000
     70      -8.2734      2.00000
     71      -8.2271      2.00000
     72      -8.2042      2.00000
     73      -8.1948      2.00000
     74      -8.1798      2.00000
     75      -8.1042      2.00000
     76      -8.0571      2.00000
     77      -8.0430      2.00000
     78      -8.0269      2.00000
     79      -7.9830      2.00000
     80      -7.9750      2.00000
     81      -7.9683      2.00000
     82      -7.9529      2.00000
     83      -7.9296      2.00000
     84      -7.9045      2.00000
     85      -7.8777      2.00000
     86      -7.8698      2.00000
     87      -7.8511      2.00000
     88      -7.7966      2.00000
     89      -7.7511      2.00000
     90      -7.7284      2.00000
     91      -7.7092      2.00000
     92      -7.7047      2.00000
     93      -7.6797      2.00000
     94      -7.6438      2.00000
     95      -7.6132      2.00000
     96      -7.5476      2.00000
     97      -7.5422      2.00000
     98      -7.4918      2.00000
     99      -7.4789      2.00000
    100      -7.4442      2.00000
    101      -7.3986      2.00000
    102      -7.3866      2.00000
    103      -7.3293      2.00000
    104      -7.3152      2.00000
    105      -7.3101      2.00000
    106      -7.2737      2.00000
    107      -7.2533      2.00000
    108      -7.2079      2.00000
    109      -7.2052      2.00000
    110      -7.1987      2.00000
    111      -7.1842      2.00000
    112      -7.1666      2.00000
    113      -7.1390      2.00000
    114      -7.1379      2.00000
    115      -7.1350      2.00000
    116      -7.1274      2.00000
    117      -7.1199      2.00000
    118      -7.1077      2.00000
    119      -7.1008      2.00000
    120      -7.0975      2.00000
    121       0.0100      0.00000
    122       0.0122      0.00000
    123       0.0633      0.00000
    124       0.0731      0.00000
    125       0.1412      0.00000
    126       0.1437      0.00000
    127       0.1481      0.00000
    128       0.1606      0.00000
    129       0.1648      0.00000
    130       0.1655      0.00000
    131       0.1799      0.00000
    132       0.1856      0.00000
    133       0.1914      0.00000
    134       0.1926      0.00000
    135       0.1971      0.00000
    136       0.2068      0.00000
    137       0.2198      0.00000
    138       0.2727      0.00000
    139       0.3340      0.00000
    140       0.4631      0.00000
    141       0.5768      0.00000
    142       0.5937      0.00000
    143       0.6547      0.00000
    144       0.6731      0.00000
    145       0.6765      0.00000
    146       0.7264      0.00000
    147       0.7395      0.00000
    148       0.7822      0.00000
    149       0.7851      0.00000
    150       0.8267      0.00000
    151       0.8861      0.00000
    152       0.9584      0.00000
    153       0.9613      0.00000
    154       0.9860      0.00000
    155       0.9864      0.00000
    156       1.0819      0.00000
    157       1.1506      0.00000
    158       1.1542      0.00000
    159       1.1756      0.00000
    160       1.2291      0.00000

 k-point     5 :       0.2000   -0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.7411      2.00000
      2     -21.7262      2.00000
      3     -21.7054      2.00000
      4     -21.6814      2.00000
      5     -21.6738      2.00000
      6     -21.6621      2.00000
      7     -21.6569      2.00000
      8     -21.6459      2.00000
      9     -21.6345      2.00000
     10     -21.6283      2.00000
     11     -21.6252      2.00000
     12     -21.6165      2.00000
     13     -21.6140      2.00000
     14     -21.6131      2.00000
     15     -21.6061      2.00000
     16     -21.6033      2.00000
     17     -21.5944      2.00000
     18     -21.5901      2.00000
     19     -21.5805      2.00000
     20     -21.5776      2.00000
     21     -21.5736      2.00000
     22     -21.5598      2.00000
     23     -21.5481      2.00000
     24     -21.5429      2.00000
     25     -13.0499      2.00000
     26     -13.0447      2.00000
     27     -13.0406      2.00000
     28     -13.0395      2.00000
     29     -13.0359      2.00000
     30     -13.0341      2.00000
     31     -13.0290      2.00000
     32     -13.0271      2.00000
     33     -13.0214      2.00000
     34     -13.0201      2.00000
     35     -13.0158      2.00000
     36     -13.0143      2.00000
     37     -13.0096      2.00000
     38     -13.0092      2.00000
     39     -13.0030      2.00000
     40     -13.0022      2.00000
     41     -12.9964      2.00000
     42     -12.9945      2.00000
     43     -12.9926      2.00000
     44     -12.9890      2.00000
     45     -12.9822      2.00000
     46     -12.9818      2.00000
     47     -12.9781      2.00000
     48     -12.9746      2.00000
     49      -8.4921      2.00000
     50      -8.4569      2.00000
     51      -8.4413      2.00000
     52      -8.4164      2.00000
     53      -8.4118      2.00000
     54      -8.4050      2.00000
     55      -8.4018      2.00000
     56      -8.4010      2.00000
     57      -8.3969      2.00000
     58      -8.3950      2.00000
     59      -8.3924      2.00000
     60      -8.3915      2.00000
     61      -8.3788      2.00000
     62      -8.3689      2.00000
     63      -8.3634      2.00000
     64      -8.3521      2.00000
     65      -8.3485      2.00000
     66      -8.3410      2.00000
     67      -8.3336      2.00000
     68      -8.3203      2.00000
     69      -8.2855      2.00000
     70      -8.2694      2.00000
     71      -8.2383      2.00000
     72      -8.2147      2.00000
     73      -8.2011      2.00000
     74      -8.1522      2.00000
     75      -8.1332      2.00000
     76      -8.1191      2.00000
     77      -8.0955      2.00000
     78      -8.0832      2.00000
     79      -8.0705      2.00000
     80      -8.0294      2.00000
     81      -7.9956      2.00000
     82      -7.9695      2.00000
     83      -7.9107      2.00000
     84      -7.8895      2.00000
     85      -7.8319      2.00000
     86      -7.8038      2.00000
     87      -7.7578      2.00000
     88      -7.7472      2.00000
     89      -7.7275      2.00000
     90      -7.7162      2.00000
     91      -7.7061      2.00000
     92      -7.6656      2.00000
     93      -7.6500      2.00000
     94      -7.6203      2.00000
     95      -7.5957      2.00000
     96      -7.5565      2.00000
     97      -7.5280      2.00000
     98      -7.4970      2.00000
     99      -7.4666      2.00000
    100      -7.4333      2.00000
    101      -7.4012      2.00000
    102      -7.3757      2.00000
    103      -7.3275      2.00000
    104      -7.3166      2.00000
    105      -7.3066      2.00000
    106      -7.2760      2.00000
    107      -7.2614      2.00000
    108      -7.2209      2.00000
    109      -7.2059      2.00000
    110      -7.2026      2.00000
    111      -7.1884      2.00000
    112      -7.1826      2.00000
    113      -7.1629      2.00000
    114      -7.1474      2.00000
    115      -7.1437      2.00000
    116      -7.1329      2.00000
    117      -7.1284      2.00000
    118      -7.1175      2.00000
    119      -7.1126      2.00000
    120      -7.1087      2.00000
    121      -0.0628      0.00000
    122      -0.0237      0.00000
    123       0.0087      0.00000
    124       0.0109      0.00000
    125       0.0594      0.00000
    126       0.1068      0.00000
    127       0.1156      0.00000
    128       0.1290      0.00000
    129       0.1414      0.00000
    130       0.1723      0.00000
    131       0.1868      0.00000
    132       0.2012      0.00000
    133       0.2211      0.00000
    134       0.2531      0.00000
    135       0.2861      0.00000
    136       0.3107      0.00000
    137       0.3578      0.00000
    138       0.3973      0.00000
    139       0.4302      0.00000
    140       0.4499      0.00000
    141       0.5473      0.00000
    142       0.5576      0.00000
    143       0.5928      0.00000
    144       0.6119      0.00000
    145       0.6467      0.00000
    146       0.6970      0.00000
    147       0.7152      0.00000
    148       0.7462      0.00000
    149       0.8016      0.00000
    150       0.8839      0.00000
    151       0.9291      0.00000
    152       0.9468      0.00000
    153       0.9501      0.00000
    154       1.0129      0.00000
    155       1.0336      0.00000
    156       1.1056      0.00000
    157       1.1362      0.00000
    158       1.1777      0.00000
    159       1.1802      0.00000
    160       1.1989      0.00000

 k-point     6 :       0.4000   -0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.7251      2.00000
      2     -21.7111      2.00000
      3     -21.7015      2.00000
      4     -21.6917      2.00000
      5     -21.6885      2.00000
      6     -21.6715      2.00000
      7     -21.6686      2.00000
      8     -21.6517      2.00000
      9     -21.6451      2.00000
     10     -21.6326      2.00000
     11     -21.6246      2.00000
     12     -21.6162      2.00000
     13     -21.6141      2.00000
     14     -21.6130      2.00000
     15     -21.6041      2.00000
     16     -21.5964      2.00000
     17     -21.5916      2.00000
     18     -21.5800      2.00000
     19     -21.5772      2.00000
     20     -21.5665      2.00000
     21     -21.5649      2.00000
     22     -21.5607      2.00000
     23     -21.5542      2.00000
     24     -21.5496      2.00000
     25     -13.0540      2.00000
     26     -13.0507      2.00000
     27     -13.0479      2.00000
     28     -13.0438      2.00000
     29     -13.0410      2.00000
     30     -13.0367      2.00000
     31     -13.0324      2.00000
     32     -13.0304      2.00000
     33     -13.0257      2.00000
     34     -13.0220      2.00000
     35     -13.0196      2.00000
     36     -13.0143      2.00000
     37     -13.0120      2.00000
     38     -13.0080      2.00000
     39     -13.0030      2.00000
     40     -13.0019      2.00000
     41     -12.9977      2.00000
     42     -12.9906      2.00000
     43     -12.9885      2.00000
     44     -12.9812      2.00000
     45     -12.9755      2.00000
     46     -12.9720      2.00000
     47     -12.9670      2.00000
     48     -12.9665      2.00000
     49      -8.4957      2.00000
     50      -8.4751      2.00000
     51      -8.4560      2.00000
     52      -8.4330      2.00000
     53      -8.4066      2.00000
     54      -8.4040      2.00000
     55      -8.3977      2.00000
     56      -8.3908      2.00000
     57      -8.3903      2.00000
     58      -8.3891      2.00000
     59      -8.3832      2.00000
     60      -8.3806      2.00000
     61      -8.3667      2.00000
     62      -8.3638      2.00000
     63      -8.3575      2.00000
     64      -8.3374      2.00000
     65      -8.3347      2.00000
     66      -8.3203      2.00000
     67      -8.3049      2.00000
     68      -8.2962      2.00000
     69      -8.2863      2.00000
     70      -8.2739      2.00000
     71      -8.2607      2.00000
     72      -8.2446      2.00000
     73      -8.2336      2.00000
     74      -8.2240      2.00000
     75      -8.2012      2.00000
     76      -8.1804      2.00000
     77      -8.1221      2.00000
     78      -8.0877      2.00000
     79      -8.0641      2.00000
     80      -8.0492      2.00000
     81      -8.0243      2.00000
     82      -7.9570      2.00000
     83      -7.9388      2.00000
     84      -7.9199      2.00000
     85      -7.8588      2.00000
     86      -7.7754      2.00000
     87      -7.7519      2.00000
     88      -7.7306      2.00000
     89      -7.7080      2.00000
     90      -7.6685      2.00000
     91      -7.6149      2.00000
     92      -7.6054      2.00000
     93      -7.5793      2.00000
     94      -7.5607      2.00000
     95      -7.5328      2.00000
     96      -7.5087      2.00000
     97      -7.4893      2.00000
     98      -7.4522      2.00000
     99      -7.4399      2.00000
    100      -7.4178      2.00000
    101      -7.4149      2.00000
    102      -7.3773      2.00000
    103      -7.3577      2.00000
    104      -7.3261      2.00000
    105      -7.3030      2.00000
    106      -7.2945      2.00000
    107      -7.2811      2.00000
    108      -7.2657      2.00000
    109      -7.2444      2.00000
    110      -7.2190      2.00000
    111      -7.2025      2.00000
    112      -7.1882      2.00000
    113      -7.1848      2.00000
    114      -7.1705      2.00000
    115      -7.1536      2.00000
    116      -7.1483      2.00000
    117      -7.1380      2.00000
    118      -7.1301      2.00000
    119      -7.1253      2.00000
    120      -7.1207      2.00000
    121      -0.1087      0.00000
    122      -0.1020      0.00000
    123      -0.0690      0.00000
    124      -0.0241      0.00000
    125      -0.0076      0.00000
    126       0.0668      0.00000
    127       0.1090      0.00000
    128       0.1513      0.00000
    129       0.1948      0.00000
    130       0.2005      0.00000
    131       0.2169      0.00000
    132       0.2337      0.00000
    133       0.2622      0.00000
    134       0.2842      0.00000
    135       0.2972      0.00000
    136       0.3519      0.00000
    137       0.3845      0.00000
    138       0.4338      0.00000
    139       0.4655      0.00000
    140       0.4971      0.00000
    141       0.5203      0.00000
    142       0.5649      0.00000
    143       0.6178      0.00000
    144       0.6330      0.00000
    145       0.6933      0.00000
    146       0.7009      0.00000
    147       0.7356      0.00000
    148       0.7800      0.00000
    149       0.7935      0.00000
    150       0.8475      0.00000
    151       0.8969      0.00000
    152       0.9190      0.00000
    153       0.9650      0.00000
    154       1.0314      0.00000
    155       1.0540      0.00000
    156       1.1160      0.00000
    157       1.1329      0.00000
    158       1.1432      0.00000
    159       1.1723      0.00000
    160       1.2244      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.6545      2.00000
      2     -21.6459      2.00000
      3     -21.6344      2.00000
      4     -21.6217      2.00000
      5     -21.6089      2.00000
      6     -21.6013      2.00000
      7     -21.6012      2.00000
      8     -21.5978      2.00000
      9     -21.5966      2.00000
     10     -21.5964      2.00000
     11     -21.5911      2.00000
     12     -21.5909      2.00000
     13     -21.5884      2.00000
     14     -21.5853      2.00000
     15     -21.5852      2.00000
     16     -21.5822      2.00000
     17     -21.5803      2.00000
     18     -21.5798      2.00000
     19     -21.5784      2.00000
     20     -21.5769      2.00000
     21     -21.5720      2.00000
     22     -21.5718      2.00000
     23     -21.5666      2.00000
     24     -21.5666      2.00000
     25     -13.3893      2.00000
     26     -13.3889      2.00000
     27     -13.3878      2.00000
     28     -13.3875      2.00000
     29     -13.3860      2.00000
     30     -13.3849      2.00000
     31     -13.3836      2.00000
     32     -13.3835      2.00000
     33     -13.3782      2.00000
     34     -13.3780      2.00000
     35     -13.3695      2.00000
     36     -13.3694      2.00000
     37     -13.3594      2.00000
     38     -13.3594      2.00000
     39     -13.3509      2.00000
     40     -13.3508      2.00000
     41     -13.3492      2.00000
     42     -13.3492      2.00000
     43     -13.3453      2.00000
     44     -13.3453      2.00000
     45     -13.3450      2.00000
     46     -13.3445      2.00000
     47     -13.3425      2.00000
     48     -13.3422      2.00000
     49      -7.9031      2.00000
     50      -7.9029      2.00000
     51      -7.8862      2.00000
     52      -7.8845      2.00000
     53      -7.8806      2.00000
     54      -7.8805      2.00000
     55      -7.8717      2.00000
     56      -7.8714      2.00000
     57      -7.8706      2.00000
     58      -7.8694      2.00000
     59      -7.8628      2.00000
     60      -7.8626      2.00000
     61      -7.8571      2.00000
     62      -7.8520      2.00000
     63      -7.8338      2.00000
     64      -7.8322      2.00000
     65      -7.8090      2.00000
     66      -7.7921      2.00000
     67      -7.7536      2.00000
     68      -7.7407      2.00000
     69      -7.7272      2.00000
     70      -7.6974      2.00000
     71      -7.6686      2.00000
     72      -7.6657      2.00000
     73      -7.6611      2.00000
     74      -7.6411      2.00000
     75      -7.6229      2.00000
     76      -7.6128      2.00000
     77      -7.6018      2.00000
     78      -7.5994      2.00000
     79      -7.5970      2.00000
     80      -7.5960      2.00000
     81      -7.5864      2.00000
     82      -7.5791      2.00000
     83      -7.5581      2.00000
     84      -7.5554      2.00000
     85      -7.5376      2.00000
     86      -7.5137      2.00000
     87      -7.5134      2.00000
     88      -7.5081      2.00000
     89      -7.5074      2.00000
     90      -7.4870      2.00000
     91      -7.4857      2.00000
     92      -7.4758      2.00000
     93      -7.4662      2.00000
     94      -7.4510      2.00000
     95      -7.4486      2.00000
     96      -7.4368      2.00000
     97      -7.4309      2.00000
     98      -7.4107      2.00000
     99      -7.4102      2.00000
    100      -7.4036      2.00000
    101      -7.4019      2.00000
    102      -7.4016      2.00000
    103      -7.3889      2.00000
    104      -7.3831      2.00000
    105      -7.3825      2.00000
    106      -7.3711      2.00000
    107      -7.3678      2.00000
    108      -7.3648      2.00000
    109      -7.3627      2.00000
    110      -7.3511      2.00000
    111      -7.3485      2.00000
    112      -7.3413      2.00000
    113      -7.3385      2.00000
    114      -7.3369      2.00000
    115      -7.3329      2.00000
    116      -7.3253      2.00000
    117      -7.3161      2.00000
    118      -7.3001      2.00000
    119      -7.2754      2.00000
    120      -7.2609      2.00000
    121      -0.4398      0.00000
    122      -0.4342      0.00000
    123      -0.3735      0.00000
    124      -0.3634      0.00000
    125      -0.2744      0.00000
    126      -0.2685      0.00000
    127      -0.1856      0.00000
    128      -0.1508      0.00000
    129      -0.1023      0.00000
    130      -0.0726      0.00000
    131      -0.0519      0.00000
    132      -0.0493      0.00000
    133      -0.0404      0.00000
    134      -0.0381      0.00000
    135      -0.0284      0.00000
    136      -0.0164      0.00000
    137      -0.0076      0.00000
    138       0.0155      0.00000
    139       0.0786      0.00000
    140       0.0843      0.00000
    141       0.1237      0.00000
    142       0.1428      0.00000
    143       0.1705      0.00000
    144       0.2067      0.00000
    145       0.2090      0.00000
    146       0.2140      0.00000
    147       0.2159      0.00000
    148       0.2528      0.00000
    149       0.2679      0.00000
    150       0.2712      0.00000
    151       0.3100      0.00000
    152       0.3125      0.00000
    153       0.3378      0.00000
    154       0.3677      0.00000
    155       0.3831      0.00000
    156       0.3941      0.00000
    157       0.4125      0.00000
    158       0.4546      0.00000
    159       0.4561      0.00000
    160       0.4653      0.00000

 k-point     8 :       0.2000   -0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.6514      2.00000
      2     -21.6430      2.00000
      3     -21.6319      2.00000
      4     -21.6196      2.00000
      5     -21.6151      2.00000
      6     -21.6095      2.00000
      7     -21.6072      2.00000
      8     -21.6021      2.00000
      9     -21.5966      2.00000
     10     -21.5941      2.00000
     11     -21.5905      2.00000
     12     -21.5883      2.00000
     13     -21.5873      2.00000
     14     -21.5861      2.00000
     15     -21.5831      2.00000
     16     -21.5817      2.00000
     17     -21.5811      2.00000
     18     -21.5787      2.00000
     19     -21.5780      2.00000
     20     -21.5761      2.00000
     21     -21.5715      2.00000
     22     -21.5714      2.00000
     23     -21.5650      2.00000
     24     -21.5650      2.00000
     25     -13.4013      2.00000
     26     -13.4003      2.00000
     27     -13.3944      2.00000
     28     -13.3932      2.00000
     29     -13.3872      2.00000
     30     -13.3858      2.00000
     31     -13.3815      2.00000
     32     -13.3801      2.00000
     33     -13.3766      2.00000
     34     -13.3760      2.00000
     35     -13.3694      2.00000
     36     -13.3692      2.00000
     37     -13.3615      2.00000
     38     -13.3611      2.00000
     39     -13.3563      2.00000
     40     -13.3557      2.00000
     41     -13.3521      2.00000
     42     -13.3517      2.00000
     43     -13.3440      2.00000
     44     -13.3438      2.00000
     45     -13.3348      2.00000
     46     -13.3347      2.00000
     47     -13.3292      2.00000
     48     -13.3287      2.00000
     49      -7.9486      2.00000
     50      -7.9374      2.00000
     51      -7.9169      2.00000
     52      -7.9112      2.00000
     53      -7.8917      2.00000
     54      -7.8823      2.00000
     55      -7.8713      2.00000
     56      -7.8691      2.00000
     57      -7.8672      2.00000
     58      -7.8595      2.00000
     59      -7.8480      2.00000
     60      -7.8397      2.00000
     61      -7.8330      2.00000
     62      -7.8238      2.00000
     63      -7.8108      2.00000
     64      -7.7999      2.00000
     65      -7.7953      2.00000
     66      -7.7865      2.00000
     67      -7.7573      2.00000
     68      -7.7437      2.00000
     69      -7.7259      2.00000
     70      -7.6978      2.00000
     71      -7.6907      2.00000
     72      -7.6858      2.00000
     73      -7.6754      2.00000
     74      -7.6546      2.00000
     75      -7.6472      2.00000
     76      -7.6361      2.00000
     77      -7.6270      2.00000
     78      -7.6125      2.00000
     79      -7.5969      2.00000
     80      -7.5907      2.00000
     81      -7.5733      2.00000
     82      -7.5660      2.00000
     83      -7.5540      2.00000
     84      -7.5417      2.00000
     85      -7.5347      2.00000
     86      -7.5025      2.00000
     87      -7.4954      2.00000
     88      -7.4928      2.00000
     89      -7.4861      2.00000
     90      -7.4799      2.00000
     91      -7.4726      2.00000
     92      -7.4599      2.00000
     93      -7.4542      2.00000
     94      -7.4470      2.00000
     95      -7.4397      2.00000
     96      -7.4308      2.00000
     97      -7.4259      2.00000
     98      -7.4174      2.00000
     99      -7.4126      2.00000
    100      -7.4115      2.00000
    101      -7.4035      2.00000
    102      -7.4007      2.00000
    103      -7.3921      2.00000
    104      -7.3906      2.00000
    105      -7.3851      2.00000
    106      -7.3821      2.00000
    107      -7.3779      2.00000
    108      -7.3750      2.00000
    109      -7.3708      2.00000
    110      -7.3616      2.00000
    111      -7.3564      2.00000
    112      -7.3530      2.00000
    113      -7.3415      2.00000
    114      -7.3270      2.00000
    115      -7.3173      2.00000
    116      -7.3130      2.00000
    117      -7.3033      2.00000
    118      -7.2920      2.00000
    119      -7.2813      2.00000
    120      -7.2689      2.00000
    121      -0.4113      0.00000
    122      -0.3727      0.00000
    123      -0.3493      0.00000
    124      -0.3087      0.00000
    125      -0.2594      0.00000
    126      -0.2253      0.00000
    127      -0.1663      0.00000
    128      -0.1459      0.00000
    129      -0.1402      0.00000
    130      -0.0998      0.00000
    131      -0.0941      0.00000
    132      -0.0884      0.00000
    133      -0.0715      0.00000
    134      -0.0537      0.00000
    135      -0.0328      0.00000
    136      -0.0117      0.00000
    137       0.0066      0.00000
    138       0.0430      0.00000
    139       0.0717      0.00000
    140       0.0827      0.00000
    141       0.0965      0.00000
    142       0.1207      0.00000
    143       0.1449      0.00000
    144       0.1634      0.00000
    145       0.1704      0.00000
    146       0.1739      0.00000
    147       0.2311      0.00000
    148       0.2391      0.00000
    149       0.2514      0.00000
    150       0.3023      0.00000
    151       0.3248      0.00000
    152       0.3421      0.00000
    153       0.3456      0.00000
    154       0.3646      0.00000
    155       0.4125      0.00000
    156       0.4156      0.00000
    157       0.4387      0.00000
    158       0.4415      0.00000
    159       0.4636      0.00000
    160       0.4761      0.00000

 k-point     9 :       0.4000   -0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.6426      2.00000
      2     -21.6348      2.00000
      3     -21.6297      2.00000
      4     -21.6248      2.00000
      5     -21.6229      2.00000
      6     -21.6147      2.00000
      7     -21.6130      2.00000
      8     -21.6049      2.00000
      9     -21.6020      2.00000
     10     -21.5954      2.00000
     11     -21.5925      2.00000
     12     -21.5874      2.00000
     13     -21.5852      2.00000
     14     -21.5846      2.00000
     15     -21.5830      2.00000
     16     -21.5815      2.00000
     17     -21.5793      2.00000
     18     -21.5780      2.00000
     19     -21.5756      2.00000
     20     -21.5752      2.00000
     21     -21.5706      2.00000
     22     -21.5706      2.00000
     23     -21.5630      2.00000
     24     -21.5630      2.00000
     25     -13.4098      2.00000
     26     -13.4094      2.00000
     27     -13.4017      2.00000
     28     -13.4011      2.00000
     29     -13.3924      2.00000
     30     -13.3915      2.00000
     31     -13.3831      2.00000
     32     -13.3822      2.00000
     33     -13.3755      2.00000
     34     -13.3748      2.00000
     35     -13.3695      2.00000
     36     -13.3693      2.00000
     37     -13.3641      2.00000
     38     -13.3640      2.00000
     39     -13.3580      2.00000
     40     -13.3576      2.00000
     41     -13.3491      2.00000
     42     -13.3485      2.00000
     43     -13.3376      2.00000
     44     -13.3370      2.00000
     45     -13.3261      2.00000
     46     -13.3258      2.00000
     47     -13.3188      2.00000
     48     -13.3188      2.00000
     49      -7.9798      2.00000
     50      -7.9751      2.00000
     51      -7.9490      2.00000
     52      -7.9280      2.00000
     53      -7.9060      2.00000
     54      -7.8831      2.00000
     55      -7.8751      2.00000
     56      -7.8695      2.00000
     57      -7.8596      2.00000
     58      -7.8540      2.00000
     59      -7.8419      2.00000
     60      -7.8184      2.00000
     61      -7.8146      2.00000
     62      -7.8096      2.00000
     63      -7.7944      2.00000
     64      -7.7750      2.00000
     65      -7.7646      2.00000
     66      -7.7606      2.00000
     67      -7.7419      2.00000
     68      -7.7329      2.00000
     69      -7.7281      2.00000
     70      -7.7192      2.00000
     71      -7.7092      2.00000
     72      -7.7033      2.00000
     73      -7.6781      2.00000
     74      -7.6766      2.00000
     75      -7.6613      2.00000
     76      -7.6529      2.00000
     77      -7.6412      2.00000
     78      -7.6319      2.00000
     79      -7.6065      2.00000
     80      -7.6020      2.00000
     81      -7.5756      2.00000
     82      -7.5673      2.00000
     83      -7.5574      2.00000
     84      -7.5464      2.00000
     85      -7.5222      2.00000
     86      -7.5119      2.00000
     87      -7.4837      2.00000
     88      -7.4760      2.00000
     89      -7.4673      2.00000
     90      -7.4666      2.00000
     91      -7.4578      2.00000
     92      -7.4515      2.00000
     93      -7.4442      2.00000
     94      -7.4388      2.00000
     95      -7.4339      2.00000
     96      -7.4272      2.00000
     97      -7.4227      2.00000
     98      -7.4159      2.00000
     99      -7.4112      2.00000
    100      -7.4066      2.00000
    101      -7.4037      2.00000
    102      -7.3980      2.00000
    103      -7.3964      2.00000
    104      -7.3880      2.00000
    105      -7.3838      2.00000
    106      -7.3819      2.00000
    107      -7.3779      2.00000
    108      -7.3759      2.00000
    109      -7.3681      2.00000
    110      -7.3526      2.00000
    111      -7.3485      2.00000
    112      -7.3406      2.00000
    113      -7.3361      2.00000
    114      -7.3233      2.00000
    115      -7.3202      2.00000
    116      -7.3156      2.00000
    117      -7.3023      2.00000
    118      -7.2987      2.00000
    119      -7.2945      2.00000
    120      -7.2897      2.00000
    121      -0.2913      0.00000
    122      -0.2690      0.00000
    123      -0.2617      0.00000
    124      -0.2213      0.00000
    125      -0.2157      0.00000
    126      -0.1886      0.00000
    127      -0.1796      0.00000
    128      -0.1702      0.00000
    129      -0.1628      0.00000
    130      -0.1544      0.00000
    131      -0.1353      0.00000
    132      -0.1177      0.00000
    133      -0.1045      0.00000
    134      -0.0878      0.00000
    135      -0.0656      0.00000
    136      -0.0291      0.00000
    137      -0.0137      0.00000
    138       0.0043      0.00000
    139       0.0554      0.00000
    140       0.0763      0.00000
    141       0.0869      0.00000
    142       0.1138      0.00000
    143       0.1316      0.00000
    144       0.1539      0.00000
    145       0.1567      0.00000
    146       0.1690      0.00000
    147       0.1794      0.00000
    148       0.2241      0.00000
    149       0.2419      0.00000
    150       0.2780      0.00000
    151       0.3150      0.00000
    152       0.3429      0.00000
    153       0.3936      0.00000
    154       0.4038      0.00000
    155       0.4165      0.00000
    156       0.4263      0.00000
    157       0.4359      0.00000
    158       0.4501      0.00000
    159       0.4695      0.00000
    160       0.4840      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
 10.266  13.653  -0.000  -0.005   0.000   0.000   0.019  -0.000
 13.653  18.157  -0.000  -0.006   0.000   0.000   0.025  -0.000
 -0.000  -0.000  -4.372   0.000   0.000   8.552  -0.000  -0.000
 -0.005  -0.006   0.000  -4.402  -0.000  -0.000   8.598   0.000
  0.000   0.000   0.000  -0.000  -4.372  -0.000   0.000   8.552
  0.000   0.000   8.552  -0.000  -0.000 -18.865   0.000   0.000
  0.019   0.025  -0.000   8.598   0.000   0.000 -18.931  -0.000
 -0.000  -0.000  -0.000   0.000   8.552   0.000  -0.000 -18.865
 total augmentation occupancy for first ion, spin component:           1
  8.584  -3.838  -0.002  -1.187   0.002  -0.000  -0.224   0.000
 -3.838   1.840   0.002   0.762  -0.001  -0.000   0.136  -0.000
 -0.002   0.002   1.180  -0.000   0.001   0.073  -0.000   0.000
 -1.187   0.762  -0.000   2.362   0.001  -0.000   0.247   0.000
  0.002  -0.001   0.001   0.001   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      4.3293: real time      4.3614
    FORLOC:  cpu time      0.4143: real time      0.4163
    FORNL :  cpu time     21.4847: real time     21.6669
    STRESS:  cpu time    112.2669: real time    113.1905
    FORCOR:  cpu time      1.4379: real time      1.4460
    FORHAR:  cpu time      0.7075: real time      0.7112
    MIXING:  cpu time      0.1847: real time      0.1862
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -4.59565

 E6    (eV) :    -3.4301
 E8    (eV) :    -1.1655
 % E8        : 25.36
    FORVDW:  cpu time      0.3091: real time      0.3109

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    98.60096    98.60096    98.60096
  Ewald  276902.28146************284455.68708  -186.19814     0.00000     0.00000
  Hartree281076.79764************283396.45364  -134.62037    -0.00000     0.00000
  E(xc)    -940.17161  -940.08301  -904.55566    -0.26816     0.00000     0.00000
  Local  ************562100.62237************   320.73006    -0.00000    -0.00000
  n-local  -334.53783  -334.48435  -463.07472     0.06282     0.00289     0.00151
  augment    14.34132    14.34681    12.80820    -0.02631     0.00000    -0.00000
  Kinetic  4201.35873  4200.64415  3467.64432     0.24243     0.01809     0.00074
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.81936    -5.31790    -5.13292    -0.01422     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.09882     0.23417     0.01991    -0.09188     0.00000     0.00000
  in kB       0.06088     0.14425     0.01227    -0.05660     0.00000     0.00000
  external pressure =        0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2600.86
      direct lattice vectors                 reciprocal lattice vectors
     9.339316727  0.000000000  0.000000000     0.107074214  0.063368571  0.000000000
   -38.813921285 65.584090499  0.000000000     0.000000000  0.015247600  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     9.339316727 76.208880139  4.246223031     0.124420510  0.015247600  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.238E+02 0.125E+04 -.136E+03   0.238E+02 -.125E+04 0.143E+03   0.234E-01 -.431E-01 -.672E+01   -.140E-02 -.658E-02 0.246E-02
   0.826E+01 -.966E+03 -.133E+03   -.827E+01 0.966E+03 0.140E+03   0.251E-03 0.227E-03 -.686E+01   0.111E-02 0.100E-01 -.381E-03
   0.238E+02 -.125E+04 -.136E+03   -.238E+02 0.125E+04 0.143E+03   -.234E-01 0.431E-01 -.672E+01   0.140E-02 0.658E-02 0.246E-02
   -.464E-01 -.571E+02 -.133E+03   0.464E-01 0.571E+02 0.140E+03   0.857E-05 -.200E-04 -.686E+01   0.550E-04 0.671E-04 -.463E-04
   0.464E-01 0.571E+02 -.133E+03   -.464E-01 -.571E+02 0.140E+03   -.857E-05 0.200E-04 -.686E+01   -.550E-04 -.671E-04 -.463E-04
   0.183E+00 0.400E+03 -.133E+03   -.183E+00 -.400E+03 0.140E+03   -.327E-05 0.129E-03 -.686E+01   -.284E-05 -.343E-02 0.375E-03
   -.183E+00 -.400E+03 -.133E+03   0.183E+00 0.400E+03 0.140E+03   0.327E-05 -.129E-03 -.686E+01   0.284E-05 0.343E-02 0.375E-03
   -.145E+00 0.285E+03 -.133E+03   0.145E+00 -.285E+03 0.140E+03   -.535E-05 0.956E-04 -.686E+01   -.504E-04 -.167E-02 0.177E-03
   -.115E+01 0.628E+03 -.133E+03   0.115E+01 -.628E+03 0.140E+03   -.970E-05 0.212E-03 -.686E+01   -.585E-03 -.839E-02 0.148E-03
   0.145E+00 -.285E+03 -.133E+03   -.145E+00 0.285E+03 0.140E+03   0.535E-05 -.956E-04 -.686E+01   0.504E-04 0.167E-02 0.177E-03
   0.119E-01 0.171E+03 -.133E+03   -.119E-01 -.171E+03 0.140E+03   -.591E-05 0.481E-04 -.686E+01   0.127E-04 -.575E-03 -.479E-04
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   0.194E+00 0.186E+03 -.325E+02   -.194E+00 -.186E+03 0.385E+02   -.256E-05 0.110E-03 -.603E+01   -.142E-04 -.208E-02 0.543E-03
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   0.181E+00 -.357E+03 0.141E+03   -.181E+00 0.357E+03 -.179E+03   -.234E-04 -.416E-03 0.372E+02   0.699E-04 0.241E-02 0.575E-03
   -.336E+00 -.642E+03 0.141E+03   0.336E+00 0.642E+03 -.179E+03   0.113E-03 -.140E-02 0.372E+02   -.293E-03 0.896E-02 -.545E-04
   0.321E+02 0.148E+04 0.143E+03   -.321E+02 -.148E+04 -.180E+03   -.172E-01 0.518E-01 0.373E+02   0.273E-02 -.112E-01 -.348E-02
 -----------------------------------------------------------------------------------------------
   -.776E-07 0.701E-06 -.585E+03   -.497E-13 0.682E-12 0.256E-11   -.139E-16 -.208E-16 0.585E+03   0.821E-10 -.391E-07 -.110E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -11.83638     20.00000      0.06171         0.006407     -0.002540     -0.053776
    -23.94931     40.46727      0.06171         0.001158     -0.005778      0.001590
    -23.43142     43.53736      2.18482        -0.006407      0.002540     -0.053776
    -19.10414     32.28036      0.06171         0.000007     -0.000007      0.000450
    -16.16366     31.25700      2.18482        -0.000007      0.000007      0.000450
    -16.68155     28.18691      0.06171         0.000001      0.000144     -0.000351
    -18.58625     35.35045      2.18482        -0.000001     -0.000144     -0.000351
    -10.28271     29.21027      2.18482        -0.000012      0.000042      0.000012
    -10.80060     26.14018      0.06171        -0.000067      0.000639     -0.000783
    -15.64577     34.32709      0.06171         0.000012     -0.000042      0.000012
    -13.22319     30.23364      0.06171        -0.000002     -0.000001      0.000322
    -13.74108     27.16355      2.18482         0.000021      0.000275     -0.000558
    -15.12788     37.39718      2.18482         0.000067     -0.000639     -0.000783
    -20.49094     42.51400      0.06171         0.003348      0.001331     -0.021350
    -11.31849     23.07009      2.18482        -0.001158      0.005778      0.001590
    -21.00883     39.44391      2.18482        -0.000356     -0.002707     -0.000623
    -21.52672     36.37382      0.06171        -0.000021     -0.000275     -0.000558
    -18.06836     38.42055      0.06171        -0.000106     -0.001783     -0.001535
     -8.37802     22.04673      0.06171        -0.003763     -0.003375     -0.030715
    -14.25897     24.09345      0.06171         0.000356      0.002707     -0.000623
    -12.70530     33.30373      2.18482         0.000002      0.000001      0.000322
     -7.86013     25.11682      2.18482         0.000106      0.001783     -0.001535
    -17.55047     41.49064      2.18482         0.003763      0.003375     -0.030715
     -5.43754     21.02336      2.18482        -0.003348     -0.001331     -0.021350
    -18.58625     35.35045      3.27724        -0.000002      0.000048      0.000620
    -18.06836     38.42055      1.15413        -0.000010     -0.000282      0.000362
    -15.12788     37.39718      3.27724         0.000026      0.000002      0.000306
    -12.70530     33.30373      3.27724        -0.000002      0.000017      0.000827
    -21.52672     36.37382      1.15413        -0.000019      0.000040      0.000464
    -15.64577     34.32709      1.15413         0.000005      0.000044      0.000731
    -17.55047     41.49064      3.27724         0.000461     -0.000209      0.019704
    -19.10414     32.28036      1.15413         0.000004      0.000015      0.000878
    -16.68155     28.18691      1.15413         0.000002     -0.000048      0.000620
    -16.16366     31.25700      3.27724        -0.000004     -0.000015      0.000878
    -11.83638     20.00000      1.15413         0.001345      0.001002      0.038736
    -11.31849     23.07009      3.27724        -0.000111      0.001272      0.000178
    -21.00883     39.44391      3.27724        -0.000118     -0.000619      0.000421
    -23.94931     40.46727      1.15413         0.000111     -0.001272      0.000178
    -23.43142     43.53736      3.27724        -0.001345     -0.001002      0.038736
    -10.28271     29.21027      3.27724        -0.000005     -0.000044      0.000731
    -10.80060     26.14018      1.15413        -0.000026     -0.000002      0.000306
     -5.43754     21.02336      3.27724         0.000076      0.000827      0.018201
    -13.22319     30.23364      1.15413         0.000002     -0.000017      0.000827
    -13.74108     27.16355      3.27724         0.000019     -0.000040      0.000464
    -14.25897     24.09345      1.15413         0.000118      0.000619      0.000421
     -7.86013     25.11682      3.27724         0.000010      0.000282      0.000362
     -8.37802     22.04673      1.15413        -0.000461      0.000209      0.019704
    -20.49094     42.51400      1.15413        -0.000076     -0.000827      0.018201
    -23.43142     43.53736      1.02490        -0.011887      0.012902      0.014409
    -18.06836     38.42055      3.14801        -0.000115     -0.002392      0.001608
    -17.55047     41.49064      1.02490         0.004565      0.009746      0.010456
    -23.94931     40.46727      3.14801         0.001373     -0.006257     -0.000794
    -21.00883     39.44391      1.02490        -0.000230     -0.003230      0.000570
    -12.70530     33.30373      1.02490        -0.000004     -0.000048     -0.001363
    -15.12788     37.39718      1.02490         0.000052     -0.001300      0.000466
    -11.83638     20.00000      3.14801         0.011887     -0.012902      0.014409
    -11.31849     23.07009      1.02490        -0.001373      0.006257     -0.000794
     -8.37802     22.04673      3.14801        -0.004565     -0.009746      0.010456
     -7.86013     25.11682      1.02490         0.000115      0.002392      0.001608
    -14.25897     24.09345      3.14801         0.000230      0.003230      0.000570
    -13.74108     27.16355      1.02490        -0.000025      0.000742     -0.000011
    -10.80060     26.14018      3.14801        -0.000052      0.001300      0.000466
    -10.28271     29.21027      1.02490        -0.000008      0.000196     -0.000988
    -16.68155     28.18691      3.14801        -0.000014      0.000407     -0.000413
    -16.16366     31.25700      1.02490        -0.000013      0.000027     -0.001583
    -13.22319     30.23364      3.14801         0.000004      0.000048     -0.001363
    -20.49094     42.51400      3.14801         0.004454      0.008502      0.003529
    -19.10414     32.28036      3.14801         0.000013     -0.000027     -0.001583
    -18.58625     35.35045      1.02490         0.000014     -0.000407     -0.000413
    -15.64577     34.32709      3.14801         0.000008     -0.000196     -0.000988
    -21.52672     36.37382      3.14801         0.000025     -0.000742     -0.000011
     -5.43754     21.02336      1.02490        -0.004454     -0.008502      0.003529
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.003091


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -484.45122297 eV

  energy  without entropy=     -484.45122297  energy(sigma->0) =     -484.45122297
 


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


    POTLOK:  cpu time      1.1935: real time      1.2005


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


 writing wavefunctions
     LOOP+:  cpu time   6344.2691: real time   6397.3889
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   578951. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     114900. kBytes
   fftplans  :      74421. kBytes
   grid      :     129037. kBytes
   one-center:         55. kBytes
   wavefun   :     230538. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     6420.740
                            User time (sec):     6295.042
                          System time (sec):      125.698
                         Elapsed time (sec):     6474.831
  
                   Maximum memory used (kb):     1111136.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1254743
                          Major page faults:          113
                 Voluntary context switches:         1350
