 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  19:06:28
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.03
   PREC = Accurate
   ISMEAR = -5
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.773-  43 1.09  89 1.16
   2  0.500  0.500  0.738-  46 1.09  69 1.16
   3  0.000  0.000  0.703-  48 1.09  65 1.16
   4  0.000  0.000  0.392-  54 1.09  82 1.16
   5  0.000  0.000  0.599-  52 1.09  94 1.16
   6  0.000  0.000  0.426-  59 1.09  84 1.16
   7  0.500  0.500  0.461-  60 1.09  87 1.16
   8  0.000  0.000  0.461-  63 1.09  86 1.16
   9  0.500  0.500  0.496-  45 1.09  72 1.16
  10  0.500  0.500  0.392-  51 1.09  83 1.16
  11  0.500  0.500  0.703-  61 1.09  67 1.16
  12  0.000  0.000  0.496-  35 1.09  88 1.16
  13  0.500  0.500  0.530-  36 1.09  91 1.16
  14  0.000  0.000  0.634-  42 1.09  95 1.16
  15  0.500  0.500  0.669-  41 1.09  66 1.16
  16  0.000  0.000  0.530-  39 1.09  90 1.16
  17  0.500  0.500  0.565-  40 1.09  93 1.16
  18  0.000  0.000  0.565-  53 1.09  92 1.16
  19  0.500  0.500  0.599-  64 1.09  73 1.16
  20  0.000  0.000  0.669-  62 1.09  70 1.16
  21  0.000  0.000  0.357-  50 1.09  80 1.16
  22  0.500  0.500  0.426-  55 1.09  85 1.16
  23  0.000  0.000  0.288-  58 1.09  76 1.16
  24  0.500  0.500  0.253-  38 1.09  75 1.16
  25  0.500  0.500  0.773-  37 1.09  96 1.16
  26  0.500  0.500  0.357-  47 1.09  81 1.16
  27  0.000  0.000  0.322-  49 1.09  78 1.16
  28  0.500  0.500  0.634-  57 1.09  71 1.16
  29  0.500  0.500  0.288-  33 1.09  77 1.16
  30  0.500  0.500  0.322-  56 1.09  79 1.16
  31  0.000  0.000  0.738-  44 1.09  68 1.16
  32  0.000  0.000  0.253-  34 1.09  74 1.16
  33  0.500  0.500  0.297-  29 1.09
  34  0.000  0.000  0.262-  32 1.09
  35  0.000  0.000  0.504-  12 1.09
  36  0.500  0.500  0.539-  13 1.09
  37  0.500  0.500  0.781-  25 1.09
  38  0.500  0.500  0.262-  24 1.09
  39  0.000  0.000  0.539-  16 1.09
  40  0.500  0.500  0.574-  17 1.09
  41  0.500  0.500  0.678-  15 1.09
  42  0.000  0.000  0.643-  14 1.09
  43  0.000  0.000  0.781-   1 1.09
  44  0.000  0.000  0.747-  31 1.09
  45  0.500  0.500  0.504-   9 1.09
  46  0.500  0.500  0.747-   2 1.09
  47  0.500  0.500  0.366-  26 1.09
  48  0.000  0.000  0.712-   3 1.09
  49  0.000  0.000  0.331-  27 1.09
  50  0.000  0.000  0.366-  21 1.09
  51  0.500  0.500  0.401-  10 1.09
  52  0.000  0.000  0.608-   5 1.09
  53  0.000  0.000  0.574-  18 1.09
  54  0.000  0.000  0.401-   4 1.09
  55  0.500  0.500  0.435-  22 1.09
  56  0.500  0.500  0.331-  30 1.09
  57  0.500  0.500  0.643-  28 1.09
  58  0.000  0.000  0.297-  23 1.09
  59  0.000  0.000  0.435-   6 1.09
  60  0.500  0.500  0.470-   7 1.09
  61  0.500  0.500  0.712-  11 1.09
  62  0.000  0.000  0.678-  20 1.09
  63  0.000  0.000  0.470-   8 1.09
  64  0.500  0.500  0.608-  19 1.09
  65  0.000  0.000  0.694-   3 1.16
  66  0.500  0.500  0.659-  15 1.16
  67  0.500  0.500  0.694-  11 1.16
  68  0.000  0.000  0.728-  31 1.16
  69  0.500  0.500  0.728-   2 1.16
  70  0.000  0.000  0.659-  20 1.16
  71  0.500  0.500  0.625-  28 1.16
  72  0.500  0.500  0.486-   9 1.16
  73  0.500  0.500  0.590-  19 1.16
  74  0.000  0.000  0.244-  32 1.16
  75  0.500  0.500  0.244-  24 1.16
  76  0.000  0.000  0.278-  23 1.16
  77  0.500  0.500  0.278-  29 1.16
  78  0.000  0.000  0.313-  27 1.16
  79  0.500  0.500  0.313-  30 1.16
  80  0.000  0.000  0.348-  21 1.16
  81  0.500  0.500  0.348-  26 1.16
  82  0.000  0.000  0.382-   4 1.16
  83  0.500  0.500  0.382-  10 1.16
  84  0.000  0.000  0.417-   6 1.16
  85  0.500  0.500  0.417-  22 1.16
  86  0.000  0.000  0.451-   8 1.16
  87  0.500  0.500  0.451-   7 1.16
  88  0.000  0.000  0.486-  12 1.16
  89  0.000  0.000  0.763-   1 1.16
  90  0.000  0.000  0.521-  16 1.16
  91  0.500  0.500  0.521-  13 1.16
  92  0.000  0.000  0.555-  18 1.16
  93  0.500  0.500  0.555-  17 1.16
  94  0.000  0.000  0.590-   5 1.16
  95  0.000  0.000  0.625-  14 1.16
  96  0.500  0.500  0.763-  25 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     6.3761819813
 B/A-ratio  =     0.6302564879
 C/A-ratio  =    14.3511549418
 COS(beta)  =    -0.0132280896
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   6.3761819813,   0.0000000000)
 A2 = (   4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -1.2104439491, -91.4975692702)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     6.3761819813
 B/A-ratio  =     0.6302564879
 C/A-ratio  =    14.3511549418
 COS(beta)  =    -0.0132280896
  
  Lattice vectors:
  
 A1 = (  -2.0093150310,  -3.1880909907,   0.0000000000)
 A2 = (   2.0093150310,  -3.1880909907,   0.0000000000)
 A3 = (   0.0000000000,   1.2104439491,  91.4975692702)
 
   2 primitive cells build up your supercell.
 

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


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


The static configuration has the point symmetry C_1h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     6.3761819813
 B/A-ratio  =     0.6302564879
 C/A-ratio  =    14.3511549418
 COS(beta)  =    -0.0132280896
  
  Lattice vectors:
  
 A1 = (  -2.0093150310,  -3.1880909907,   0.0000000000)
 A2 = (   2.0093150310,  -3.1880909907,   0.0000000000)
 A3 = (   0.0000000000,   1.2104439491,  91.4975692702)
 
   2 primitive cells build up your supercell.
 

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


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


The dynamic configuration has the point symmetry C_1h.


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


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

                                     Primitive cell                                     

  volume of cell :    1172.2447

  direct lattice vectors                    reciprocal lattice vectors
    -2.009315031 -3.188090991  0.000000000    -0.248841019 -0.156833667  0.002074791
     2.009315031 -3.188090991  0.000000000     0.248841019 -0.156833667  0.002074791
     0.000000000  1.210443949 91.497569270     0.000000000  0.000000000  0.010929252

  length of vectors
     3.768457384  3.768457384 91.505575551     0.294147848  0.294147848  0.010929252

  position of ions in fractional coordinates (direct lattice)
     0.042607368  0.042607368  0.772508259
     0.592544754  0.592544754  0.737888058
     0.142482140  0.142482140  0.703267857
     0.091918613  0.091918613  0.391686047
     0.792294298  0.792294298  0.599407254
     0.541981227  0.541981227  0.426306248
     0.992043842  0.992043842  0.460926449
     0.442106456  0.442106456  0.495546650
     0.892169070  0.892169070  0.530166852
     0.242356912  0.242356912  0.634027455
     0.692419526  0.692419526  0.668647656
     0.342231684  0.342231684  0.564787053
     0.641855999  0.641855999  0.357065846
     0.741730771  0.741730771  0.287825444
     0.291668157  0.291668157  0.253205243
     0.191793385  0.191793385  0.322445645
     0.857517860  0.857517860  0.296732143
     0.407455246  0.407455246  0.262111942
     0.557893544  0.557893544  0.504453350
     0.007956158  0.007956158  0.539073551
     0.158394457  0.158394457  0.781414958
     0.458018773  0.458018773  0.573693752
     0.808206615  0.808206615  0.677554355
     0.358144001  0.358144001  0.642934154
     0.708331843  0.708331843  0.746794757
     0.757643088  0.757643088  0.365972545
     0.258269229  0.258269229  0.712174556
     0.307580474  0.307580474  0.331352344
     0.207705702  0.207705702  0.400592746
     0.908081387  0.908081387  0.608313953
     0.657768316  0.657768316  0.435212947
     0.107830930  0.107830930  0.469833148
     0.019540444  0.019540444  0.693810803
     0.569477830  0.569477830  0.659190602
     0.469603058  0.469603058  0.728431004
     0.119415216  0.119415216  0.624570401
     0.319164760  0.319164760  0.486089597
     0.669352602  0.669352602  0.589950200
     0.168726461  0.168726461  0.243748189
     0.618789075  0.618789075  0.278368390
     0.068851689  0.068851689  0.312988591
     0.518914303  0.518914303  0.347608793
     0.968976917  0.968976917  0.382228994
     0.419039532  0.419039532  0.416849195
     0.869102146  0.869102146  0.451469396
     0.919665672  0.919665672  0.763051206
     0.769227374  0.769227374  0.520709798
     0.219289988  0.219289988  0.555329999

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2          31
                 3           3
                 4           4
                 5           5
                 6           6
                 7           8
                 8          12
                 9          16
                10          14
                11          20
                12          18
                13          21
                14          23
                15          32
                16          27
                17          58
                18          34
                19          35
                20          39
                21          43
                22          53
                23          62
                24          42
                25          44
                26          50
                27          48
                28          49
                29          54
                30          52
                31          59
                32          63
                33          65
                34          70
                35          68
                36          95
                37          88
                38          94
                39          74
                40          76
                41          78
                42          80
                43          82
                44          84
                45          86
                46          89
                47          90
                48          92

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.031366733  0.028001097     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.010929252     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.010929252

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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000 -0.000000      2.000000
  0.200000  0.200000 -0.000000      4.000000
  0.400000  0.200000 -0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.031367  0.028001      2.000000
  0.049768  0.031367  0.028001      4.000000
  0.099536  0.031367  0.028001      4.000000
  0.000000  0.062733  0.056002      2.000000
  0.049768  0.062733  0.056002      4.000000
  0.099536  0.062733  0.056002      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    212
   number of dos      NEDOS =    301   number of ions     NIONS =     96
   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=  16322
   dimension x,y,z NGX =    40 NGY =   64 NGZ = 1200
   dimension x,y,z NGXF=    80 NGYF=  128 NGZF= 2400
   support grid    NGXF=    80 NGYF=  128 NGZF= 2400
   ions per type =              32  32  32
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.69, 16.27 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 33.37, 32.53 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83 15.60300.02*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     320.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =    -5;   SIGMA  =   0.03  broadening in eV -4-tet -1-fermi 0-gaus

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.12E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      24.42       164.81
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.842899  1.592848  9.666643  0.710478
  Thomas-Fermi vector in A             =   1.957679
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           52
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      900.00
  volume of cell :     2344.49
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  6.376181981  0.000000000     0.000000000  0.156833667  0.140005486
     0.000000000-81.679921808 91.497569270     0.000000000  0.000000000  0.010929252

  length of vectors
     4.018630062  6.376181981122.651599292     0.248841019  0.210234001  0.010929252


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2344.49
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  6.376181981  0.000000000     0.000000000  0.156833667  0.140005486
     0.000000000-81.679921808 91.497569270     0.000000000  0.000000000  0.010929252

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.03136673  0.02800110       0.080
   0.04976820  0.03136673  0.02800110       0.160
   0.09953641  0.03136673  0.02800110       0.160
   0.00000000  0.06273347  0.05600219       0.080
   0.04976820  0.06273347  0.05600219       0.160
   0.09953641  0.06273347  0.05600219       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000 -0.00000000       0.080
   0.20000000  0.20000000 -0.00000000       0.160
   0.40000000  0.20000000 -0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.77250826
   0.50000000  0.50000000  0.73788806
   0.00000000  0.00000000  0.70326786
   0.00000000  0.00000000  0.39168605
   0.00000000  0.00000000  0.59940725
   0.00000000  0.00000000  0.42630625
   0.50000000  0.50000000  0.46092645
   0.00000000  0.00000000  0.46092645
   0.50000000  0.50000000  0.49554665
   0.50000000  0.50000000  0.39168605
   0.50000000  0.50000000  0.70326786
   0.00000000  0.00000000  0.49554665
   0.50000000  0.50000000  0.53016685
   0.00000000  0.00000000  0.63402745
   0.50000000  0.50000000  0.66864766
   0.00000000  0.00000000  0.53016685
   0.50000000  0.50000000  0.56478705
   0.00000000  0.00000000  0.56478705
   0.50000000  0.50000000  0.59940725
   0.00000000  0.00000000  0.66864766
   0.00000000  0.00000000  0.35706585
   0.50000000  0.50000000  0.42630625
   0.00000000  0.00000000  0.28782544
   0.50000000  0.50000000  0.25320524
   0.50000000  0.50000000  0.77250826
   0.50000000  0.50000000  0.35706585
   0.00000000  0.00000000  0.32244565
   0.50000000  0.50000000  0.63402745
   0.50000000  0.50000000  0.28782544
   0.50000000  0.50000000  0.32244565
   0.00000000  0.00000000  0.73788806
   0.00000000  0.00000000  0.25320524
   0.50000000  0.50000000  0.29673214
   0.00000000  0.00000000  0.26211194
   0.00000000  0.00000000  0.50445335
   0.50000000  0.50000000  0.53907355
   0.50000000  0.50000000  0.78141496
   0.50000000  0.50000000  0.26211194
   0.00000000  0.00000000  0.53907355
   0.50000000  0.50000000  0.57369375
   0.50000000  0.50000000  0.67755435
   0.00000000  0.00000000  0.64293415
   0.00000000  0.00000000  0.78141496
   0.00000000  0.00000000  0.74679476
   0.50000000  0.50000000  0.50445335
   0.50000000  0.50000000  0.74679476
   0.50000000  0.50000000  0.36597255
   0.00000000  0.00000000  0.71217456
   0.00000000  0.00000000  0.33135234
   0.00000000  0.00000000  0.36597255
   0.50000000  0.50000000  0.40059275
   0.00000000  0.00000000  0.60831395
   0.00000000  0.00000000  0.57369375
   0.00000000  0.00000000  0.40059275
   0.50000000  0.50000000  0.43521295
   0.50000000  0.50000000  0.33135234
   0.50000000  0.50000000  0.64293415
   0.00000000  0.00000000  0.29673214
   0.00000000  0.00000000  0.43521295
   0.50000000  0.50000000  0.46983315
   0.50000000  0.50000000  0.71217456
   0.00000000  0.00000000  0.67755435
   0.00000000  0.00000000  0.46983315
   0.50000000  0.50000000  0.60831395
   0.00000000  0.00000000  0.69381080
   0.50000000  0.50000000  0.65919060
   0.50000000  0.50000000  0.69381080
   0.00000000  0.00000000  0.72843100
   0.50000000  0.50000000  0.72843100
   0.00000000  0.00000000  0.65919060
   0.50000000  0.50000000  0.62457040
   0.50000000  0.50000000  0.48608960
   0.50000000  0.50000000  0.58995020
   0.00000000  0.00000000  0.24374819
   0.50000000  0.50000000  0.24374819
   0.00000000  0.00000000  0.27836839
   0.50000000  0.50000000  0.27836839
   0.00000000  0.00000000  0.31298859
   0.50000000  0.50000000  0.31298859
   0.00000000  0.00000000  0.34760879
   0.50000000  0.50000000  0.34760879
   0.00000000  0.00000000  0.38222899
   0.50000000  0.50000000  0.38222899
   0.00000000  0.00000000  0.41684919
   0.50000000  0.50000000  0.41684919
   0.00000000  0.00000000  0.45146940
   0.50000000  0.50000000  0.45146940
   0.00000000  0.00000000  0.48608960
   0.00000000  0.00000000  0.76305121
   0.00000000  0.00000000  0.52070980
   0.50000000  0.50000000  0.52070980
   0.00000000  0.00000000  0.55533000
   0.50000000  0.50000000  0.55533000
   0.00000000  0.00000000  0.58995020
   0.00000000  0.00000000  0.62457040
   0.50000000  0.50000000  0.76305121
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-63.09841420 70.68262795
   2.00931503-57.08254789 67.51496370
   0.00000000-57.44286356 64.34729946
   0.00000000-31.99288571 35.83832123
   0.00000000-48.95953761 54.84430671
   0.00000000-34.82066102 39.00598548
   2.00931503-34.46034535 42.17364973
   0.00000000-37.64843634 42.17364973
   2.00931503-37.28812067 45.34131397
   2.00931503-28.80479472 35.83832123
   2.00931503-54.25477257 64.34729946
   0.00000000-40.47621166 45.34131397
   2.00931503-40.11589599 48.50897822
   0.00000000-51.78731293 58.01197096
   2.00931503-51.42699726 61.17963521
   0.00000000-43.30398698 48.50897822
   2.00931503-42.94367130 51.67664247
   0.00000000-46.13176229 51.67664247
   2.00931503-45.77144662 54.84430671
   0.00000000-54.61508825 61.17963521
   0.00000000-29.16511039 32.67065699
   2.00931503-31.63257003 39.00598548
   0.00000000-23.50955975 26.33532849
   2.00931503-17.49369345 23.16766425
   2.00931503-59.91032321 70.68262795
   2.00931503-25.97701940 32.67065699
   0.00000000-26.33733507 29.50299274
   2.00931503-48.59922194 58.01197096
   2.00931503-20.32146876 26.33532849
   2.00931503-23.14924408 29.50299274
   0.00000000-60.27063888 67.51496370
   0.00000000-20.68178444 23.16766425
   2.00931503-21.04896725 27.15026982
   0.00000000-21.40928293 23.98260557
   0.00000000-41.20371015 46.15625530
   2.00931503-40.84339448 49.32391954
   2.00931503-60.63782170 71.49756927
   2.00931503-18.22119194 23.98260557
   0.00000000-44.03148547 49.32391954
   2.00931503-43.67116979 52.49158379
   2.00931503-52.15449575 61.99457653
   0.00000000-52.51481142 58.82691228
   0.00000000-63.82591269 71.49756927
   0.00000000-60.99813737 68.32990502
   2.00931503-38.01561916 46.15625530
   2.00931503-57.81004638 68.32990502
   2.00931503-26.70451789 33.48559831
   0.00000000-58.17036205 65.16224078
   0.00000000-27.06483356 30.31793406
   0.00000000-29.89260888 33.48559831
   2.00931503-29.53229321 36.65326256
   0.00000000-49.68703610 55.65924804
   0.00000000-46.85926078 52.49158379
   0.00000000-32.72038420 36.65326256
   2.00931503-32.36006852 39.82092680
   2.00931503-23.87674257 30.31793406
   2.00931503-49.32672043 58.82691228
   0.00000000-24.23705824 27.15026982
   0.00000000-35.54815951 39.82092680
   2.00931503-35.18784384 42.98859105
   2.00931503-54.98227106 65.16224078
   0.00000000-55.34258674 61.99457653
   0.00000000-38.37593483 42.98859105
   2.00931503-46.49894511 55.65924804
   0.00000000-56.67041217 63.48200204
   2.00931503-50.65454586 60.31433780
   2.00931503-53.48232118 63.48200204
   0.00000000-59.49818749 66.64966629
   2.00931503-56.31009650 66.64966629
   0.00000000-53.84263685 60.31433780
   2.00931503-47.82677055 57.14667355
   2.00931503-36.51566928 44.47601656
   2.00931503-44.99899523 53.97900930
   0.00000000-19.90933304 22.30236684
   2.00931503-16.72124205 22.30236684
   0.00000000-22.73710836 25.47003108
   2.00931503-19.54901737 25.47003108
   0.00000000-25.56488368 28.63769533
   2.00931503-22.37679269 28.63769533
   0.00000000-28.39265900 31.80535958
   2.00931503-25.20456801 31.80535958
   0.00000000-31.22043431 34.97302382
   2.00931503-28.03234332 34.97302382
   0.00000000-34.04820963 38.14068807
   2.00931503-30.86011864 38.14068807
   0.00000000-36.87598495 41.30835232
   2.00931503-33.68789396 41.30835232
   0.00000000-39.70376027 44.47601656
   0.00000000-62.32596281 69.81733054
   0.00000000-42.53153558 47.64368081
   2.00931503-39.34344459 47.64368081
   0.00000000-45.35931090 50.81134506
   2.00931503-42.17121991 50.81134506
   0.00000000-48.18708622 53.97900930
   0.00000000-51.01486154 57.14667355
   2.00931503-59.13787182 69.81733054
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  143839
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  143804
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  143844
 k-point   4 :   0.0000 0.2000-0.0000  plane waves:  143824
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:  143693
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  143862
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  143513
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  143517
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  143784

 maximum and minimum number of plane-waves per node :     36030    35836

 maximum number of plane-waves:    143862
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   15   IZMAX=  299
   IXMIN=  -10   IYMIN=  -15   IZMIN= -300


 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   626436. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     117360. kBytes
   fftplans  :      74210. kBytes
   grid      :     129095. kBytes
   one-center:         73. kBytes
   wavefun   :     275698. kBytes
 
     INWAV:  cpu time     13.2608: real time     13.3481
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 31   NGZ =599
  (NGX  = 80   NGY  =128   NGZ  =***)
  gives a total of 352811 points

 initial charge density was supplied:
 number of electron     320.0000007 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1138 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.133
 Maximum number of real-space cells 8x 7x 1
 Maximum number of reciprocal cells 1x 2x21

    FEWALD:  cpu time      0.0039: real time      0.0039


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




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


    POTLOK:  cpu time      1.1340: real time      1.1405
    SETDIJ:  cpu time      0.0133: real time      0.0136
     EDDAV:  cpu time    175.6657: real time    177.2236
 BZINTS: Fermi energy:   -3.555288;  320.000000 electrons
         Band energy:-0.364572E+04;  BLOECHL correction:   -0.006946
       DOS:  cpu time      0.0247: real time      0.0248
    CHARGE:  cpu time      5.5083: real time      5.5460
    MIXING:  cpu time      0.0388: real time      0.0390
    --------------------------------------------
      LOOP:  cpu time    182.3848: real time    183.9874

 eigenvalue-minimisations  :  4840
 total energy-change (2. order) :-0.6361652E+03  (-0.9948055E-05)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4368265 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734086     -0.822320 electrons x Angstroem
 Tr[quadrupol]     -2154.116624

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067686 eV
 added-field ion interaction         30.115721 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37188E-01    rms(broyden)= 0.37188E-01
  rms(prec ) = 0.48528E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.50645282
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554691.00298597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62820446
  PAW double counting   =     28863.62988195   -28930.21768512
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3645.71626119
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16523669 eV

  energy without entropy =     -636.16523669  energy(sigma->0) =     -636.16523669


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




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


    POTLOK:  cpu time      1.1380: real time      1.1456
    SETDIJ:  cpu time      0.0104: real time      0.0104
     EDDAV:  cpu time    200.1094: real time    202.2031
 BZINTS: Fermi energy:   -3.308545;  320.000000 electrons
         Band energy:-0.364785E+04;  BLOECHL correction:   -0.006222
       DOS:  cpu time      0.0237: real time      0.0238
    CHARGE:  cpu time      5.5103: real time      5.5475
    MIXING:  cpu time      0.0387: real time      0.0389
    --------------------------------------------
      LOOP:  cpu time    206.8305: real time    208.9692

 eigenvalue-minimisations  :  5656
 total energy-change (2. order) :-0.1397740E+01  (-0.2144152E-01)
 number of electron     320.0000007 magnetization 
 augmentation part        9.3352730 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.782501     -0.876554 electrons x Angstroem
 Tr[quadrupol]     -2154.322621

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.076909 eV
 added-field ion interaction         32.101930 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11620E+01    rms(broyden)= 0.11620E+01
  rms(prec ) = 0.15256E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0281
  0.0281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       226.48343882
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554692.30330371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.68872584
  PAW double counting   =     28867.40136225   -28933.99353114
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3647.84682524
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -637.56297681 eV

  energy without entropy =     -637.56297681  energy(sigma->0) =     -637.56297681


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




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


    POTLOK:  cpu time      1.1367: real time      1.1430
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time    189.0176: real time    190.6342
 BZINTS: Fermi energy:   -3.541385;  320.000000 electrons
         Band energy:-0.364553E+04;  BLOECHL correction:   -0.012484
       DOS:  cpu time      0.0228: real time      0.0228
    CHARGE:  cpu time      5.5020: real time      5.5370
    MIXING:  cpu time      0.0375: real time      0.0377
    --------------------------------------------
      LOOP:  cpu time    195.7286: real time    197.3867

 eigenvalue-minimisations  :  5324
 total energy-change (2. order) : 0.1383761E+01  (-0.8297362E-01)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4135713 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.737205     -0.825814 electrons x Angstroem
 Tr[quadrupol]     -2154.155669

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.068262 eV
 added-field ion interaction         30.243678 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15173E+00    rms(broyden)= 0.15172E+00
  rms(prec ) = 0.19830E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0944
  0.1543  0.0346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.63383317
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554691.33182077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.63307011
  PAW double counting   =     28864.09207273   -28930.68159709
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3645.53192993
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.17921541 eV

  energy without entropy =     -636.17921541  energy(sigma->0) =     -636.17921541


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




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


    POTLOK:  cpu time      1.1117: real time      1.1186
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time    165.0714: real time    166.4959
 BZINTS: Fermi energy:   -3.556422;  320.000000 electrons
         Band energy:-0.364575E+04;  BLOECHL correction:   -0.006454
       DOS:  cpu time      0.0222: real time      0.0223
    CHARGE:  cpu time      5.4910: real time      5.5297
    MIXING:  cpu time      0.0397: real time      0.0398
    --------------------------------------------
      LOOP:  cpu time    171.7485: real time    173.2188

 eigenvalue-minimisations  :  4480
 total energy-change (2. order) : 0.1405323E-01  (-0.2260598E-03)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4371695 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.733703     -0.821891 electrons x Angstroem
 Tr[quadrupol]     -2154.102958

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067615 eV
 added-field ion interaction         30.100016 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40470E-01    rms(broyden)= 0.40461E-01
  rms(prec ) = 0.53155E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3311
  0.8030  0.0346  0.1558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.49081767
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.95250001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62939829
  PAW double counting   =     28863.60306971   -28930.19086358
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3645.75224063
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16516218 eV

  energy without entropy =     -636.16516218  energy(sigma->0) =     -636.16516218


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




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


    POTLOK:  cpu time      1.1080: real time      1.1154
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time    153.4718: real time    154.9057
 BZINTS: Fermi energy:   -3.553752;  320.000000 electrons
         Band energy:-0.364569E+04;  BLOECHL correction:   -0.011757
       DOS:  cpu time      0.0227: real time      0.0228
    CHARGE:  cpu time      5.4965: real time      5.5317
    MIXING:  cpu time      0.0390: real time      0.0392
    --------------------------------------------
      LOOP:  cpu time    160.1501: real time    161.6270

 eigenvalue-minimisations  :  4044
 total energy-change (2. order) :-0.4617759E-02  (-0.2230452E-04)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4303072 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734667     -0.822971 electrons x Angstroem
 Tr[quadrupol]     -2154.113451

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067793 eV
 added-field ion interaction         30.139564 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16852E-01    rms(broyden)= 0.16852E-01
  rms(prec ) = 0.21436E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3321
  0.5710  0.5710  0.0346  0.1517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.53018809
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554691.05815500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.63105078
  PAW double counting   =     28863.68241666   -28930.27060954
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3645.69182730
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16977994 eV

  energy without entropy =     -636.16977994  energy(sigma->0) =     -636.16977994


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




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


    POTLOK:  cpu time      1.1069: real time      1.1193
    SETDIJ:  cpu time      0.0086: real time      0.0086
     EDDAV:  cpu time    164.6153: real time    166.0124
 BZINTS: Fermi energy:   -3.554063;  320.000000 electrons
         Band energy:-0.364571E+04;  BLOECHL correction:   -0.011809
       DOS:  cpu time      0.0197: real time      0.0197
    CHARGE:  cpu time      5.4945: real time      5.5316
    MIXING:  cpu time      0.0409: real time      0.0411
    --------------------------------------------
      LOOP:  cpu time    171.2857: real time    172.7327

 eigenvalue-minimisations  :  4480
 total energy-change (2. order) :-0.5045045E-04  (-0.1719716E-05)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4303272 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734696     -0.823004 electrons x Angstroem
 Tr[quadrupol]     -2154.111969

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067799 eV
 added-field ion interaction         30.140769 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16767E-01    rms(broyden)= 0.16767E-01
  rms(prec ) = 0.21532E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4850
  0.7817  0.7817  0.6740  0.0346  0.1531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.53138760
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554691.04492129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.63044199
  PAW double counting   =     28863.66316701   -28930.25129648
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3645.70576559
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16983039 eV

  energy without entropy =     -636.16983039  energy(sigma->0) =     -636.16983039


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




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


    POTLOK:  cpu time      1.1082: real time      1.1139
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time    153.6077: real time    154.9050
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.555692;  319.922872 electrons
         Band energy:-0.364546E+04;  BLOECHL correction:   -0.007763
       DOS:  cpu time      0.0180: real time      0.0180
    CHARGE:  cpu time      5.5053: real time      5.5440
    MIXING:  cpu time      0.0410: real time      0.0412
    --------------------------------------------
      LOOP:  cpu time    160.2912: real time    161.6332

 eigenvalue-minimisations  :  4040
 total energy-change (2. order) : 0.4221556E-02  (-0.2525858E-05)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4305151 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734523     -0.822810 electrons x Angstroem
 Tr[quadrupol]     -2154.104604

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067767 eV
 added-field ion interaction         30.133672 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12956E-01    rms(broyden)= 0.12956E-01
  rms(prec ) = 0.16881E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4661
  0.8539  0.8539  0.7368  0.0346  0.1517  0.1656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.52432276
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554691.00540853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62954952
  PAW double counting   =     28863.69512307   -28930.28312577
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3645.73322626
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16560883 eV

  energy without entropy =     -636.16560883  energy(sigma->0) =     -636.16560883


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




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


    POTLOK:  cpu time      1.1065: real time      1.1132
    SETDIJ:  cpu time      0.0096: real time      0.0096
     EDDAV:  cpu time    137.6767: real time    138.8258
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.555553;  319.943908 electrons
         Band energy:-0.364556E+04;  BLOECHL correction:   -0.007629
       DOS:  cpu time      0.0170: real time      0.0171
    CHARGE:  cpu time      5.5080: real time      5.5431
    MIXING:  cpu time      0.0428: real time      0.0430
    --------------------------------------------
      LOOP:  cpu time    144.3606: real time    145.5519

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.1320755E-03  (-0.2574703E-06)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4344069 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734428     -0.822704 electrons x Angstroem
 Tr[quadrupol]     -2154.100276

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067749 eV
 added-field ion interaction         30.129762 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16904E-01    rms(broyden)= 0.16904E-01
  rms(prec ) = 0.21972E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4514
  0.8880  0.8880  0.0346  0.1531  0.5642  0.5642  0.0680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.52043087
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.97208570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62898819
  PAW double counting   =     28863.66892185   -28930.25685746
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3645.76203087
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16547676 eV

  energy without entropy =     -636.16547676  energy(sigma->0) =     -636.16547676


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




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


    POTLOK:  cpu time      1.1046: real time      1.1129
    SETDIJ:  cpu time      0.0085: real time      0.0085
     EDDAV:  cpu time    117.5284: real time    118.5225
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.555489;  319.940561 electrons
         Band energy:-0.364555E+04;  BLOECHL correction:   -0.007658
       DOS:  cpu time      0.0162: real time      0.0163
    CHARGE:  cpu time      5.4885: real time      5.5358
    MIXING:  cpu time      0.0422: real time      0.0425
    --------------------------------------------
      LOOP:  cpu time    124.1885: real time    125.2384

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.1620192E-04  (-0.1424345E-06)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4342903 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734452     -0.822731 electrons x Angstroem
 Tr[quadrupol]     -2154.099822

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067754 eV
 added-field ion interaction         30.130765 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15695E-01    rms(broyden)= 0.15695E-01
  rms(prec ) = 0.20401E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6038
  1.1555  1.1555  0.8154  0.7133  0.7133  0.0346  0.1532  0.0893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.52142886
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.97620262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62916338
  PAW double counting   =     28863.67338418   -28930.26133029
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3645.75909284
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16549296 eV

  energy without entropy =     -636.16549296  energy(sigma->0) =     -636.16549296


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




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


    POTLOK:  cpu time      1.1086: real time      1.1150
    SETDIJ:  cpu time      0.0084: real time      0.0084
     EDDAV:  cpu time    116.3525: real time    117.3070
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.555172;  320.026005 electrons
         Band energy:-0.364586E+04;  BLOECHL correction:   -0.011342
       DOS:  cpu time      0.0161: real time      0.0162
    CHARGE:  cpu time      5.5061: real time      5.5453
    MIXING:  cpu time      0.0423: real time      0.0426
    --------------------------------------------
      LOOP:  cpu time    123.0340: real time    124.0345

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.3687519E-02  (-0.1275859E-06)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4344919 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734491     -0.822775 electrons x Angstroem
 Tr[quadrupol]     -2154.095589

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067761 eV
 added-field ion interaction         30.132358 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17229E-01    rms(broyden)= 0.17229E-01
  rms(prec ) = 0.22427E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6079
  1.3791  1.3791  0.6690  0.6690  0.6767  0.0346  0.1532  0.4222  0.0876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.52301441
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.97731747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62960352
  PAW double counting   =     28863.69133911   -28930.27929246
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3645.76368395
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16918048 eV

  energy without entropy =     -636.16918048  energy(sigma->0) =     -636.16918048


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




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


    POTLOK:  cpu time      1.1081: real time      1.1154
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    118.5531: real time    119.6248
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.555093;  320.034132 electrons
         Band energy:-0.364589E+04;  BLOECHL correction:   -0.011282
       DOS:  cpu time      0.0170: real time      0.0172
    CHARGE:  cpu time      5.4892: real time      5.5374
    MIXING:  cpu time      0.0439: real time      0.0442
    --------------------------------------------
      LOOP:  cpu time    125.2204: real time    126.3481

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) : 0.4046077E-04  (-0.7871199E-07)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4347593 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734482     -0.822764 electrons x Angstroem
 Tr[quadrupol]     -2154.093439

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067759 eV
 added-field ion interaction         30.131964 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19772E-01    rms(broyden)= 0.19772E-01
  rms(prec ) = 0.25796E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5905
  1.2541  1.2541  0.7589  0.6340  0.6340  0.5469  0.5469  0.0346  0.1532  0.0879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.52262209
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.97093893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62934523
  PAW double counting   =     28863.69299574   -28930.28089322
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3645.76942730
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16914002 eV

  energy without entropy =     -636.16914002  energy(sigma->0) =     -636.16914002


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




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


    POTLOK:  cpu time      1.1022: real time      1.1104
    SETDIJ:  cpu time      0.0101: real time      0.0101
     EDDAV:  cpu time    111.6615: real time    112.6318
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.555542;  320.010301 electrons
         Band energy:-0.364580E+04;  BLOECHL correction:   -0.011427
       DOS:  cpu time      0.0166: real time      0.0167
    CHARGE:  cpu time      5.5135: real time      5.5513
    MIXING:  cpu time      0.0444: real time      0.0447
    --------------------------------------------
      LOOP:  cpu time    118.3482: real time    119.3650

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) :-0.1339852E-03  (-0.3324193E-07)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4308446 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734561     -0.822853 electrons x Angstroem
 Tr[quadrupol]     -2154.094151

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067774 eV
 added-field ion interaction         30.135218 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10689E-01    rms(broyden)= 0.10689E-01
  rms(prec ) = 0.13906E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6045
  1.2255  1.2255  0.7631  0.7421  0.7421  0.6905  0.6905  0.0346  0.1532  0.2948
  0.0879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.52586155
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.97695840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62927162
  PAW double counting   =     28863.69610991   -28930.28399677
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3645.76671828
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16927400 eV

  energy without entropy =     -636.16927400  energy(sigma->0) =     -636.16927400


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




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


    POTLOK:  cpu time      1.1045: real time      1.1115
    SETDIJ:  cpu time      0.0086: real time      0.0087
     EDDAV:  cpu time    110.0766: real time    110.9887
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.555737;  320.010653 electrons
         Band energy:-0.364582E+04;  BLOECHL correction:   -0.011435
       DOS:  cpu time      0.0176: real time      0.0176
    CHARGE:  cpu time      5.4981: real time      5.5336
    MIXING:  cpu time      0.0465: real time      0.0467
    --------------------------------------------
      LOOP:  cpu time    116.7519: real time    117.7068

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) : 0.1736265E-05  (-0.6189995E-07)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4308814 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734536     -0.822825 electrons x Angstroem
 Tr[quadrupol]     -2154.091056

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067769 eV
 added-field ion interaction         30.134201 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10486E-01    rms(broyden)= 0.10486E-01
  rms(prec ) = 0.13664E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7193
  1.5200  1.5200  0.9957  0.9957  0.7587  0.7587  0.0346  0.7564  0.1532  0.5251
  0.5251  0.0879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.52484986
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.95514152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62883357
  PAW double counting   =     28863.66322448   -28930.25109309
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3645.78710194
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16927227 eV

  energy without entropy =     -636.16927227  energy(sigma->0) =     -636.16927227


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




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


    POTLOK:  cpu time      1.1045: real time      1.1108
    SETDIJ:  cpu time      0.0137: real time      0.0138
     EDDAV:  cpu time    115.9737: real time    116.9762
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.555645;  319.949489 electrons
         Band energy:-0.364565E+04;  BLOECHL correction:   -0.007589
       DOS:  cpu time      0.0179: real time      0.0180
    CHARGE:  cpu time      5.4867: real time      5.5377
    MIXING:  cpu time      0.0481: real time      0.0484
    --------------------------------------------
      LOOP:  cpu time    122.6447: real time    123.7049

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.3827761E-02  (-0.6504779E-07)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4345971 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734457     -0.822737 electrons x Angstroem
 Tr[quadrupol]     -2154.081336

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067755 eV
 added-field ion interaction         30.130966 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18516E-01    rms(broyden)= 0.18516E-01
  rms(prec ) = 0.24102E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7456
  1.7664  1.7664  0.8347  0.8347  0.8642  0.8642  0.7957  0.7957  0.0346  0.1532
  0.4476  0.4476  0.0879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.52162899
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.90779021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62826355
  PAW double counting   =     28863.62057754   -28930.20839882
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3645.82688192
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16544450 eV

  energy without entropy =     -636.16544450  energy(sigma->0) =     -636.16544450


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




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


    POTLOK:  cpu time      1.1040: real time      1.1102
    SETDIJ:  cpu time      0.0091: real time      0.0093
     EDDAV:  cpu time    112.1351: real time    113.0529
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.555835;  319.929421 electrons
         Band energy:-0.364557E+04;  BLOECHL correction:   -0.007715
       DOS:  cpu time      0.0175: real time      0.0176
    CHARGE:  cpu time      5.5019: real time      5.5395
    MIXING:  cpu time      0.0509: real time      0.0511
    --------------------------------------------
      LOOP:  cpu time    118.8186: real time    119.7807

 eigenvalue-minimisations  :  2620
 total energy-change (2. order) :-0.1162937E-03  (-0.8153327E-07)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4307533 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734559     -0.822851 electrons x Angstroem
 Tr[quadrupol]     -2154.080299

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067773 eV
 added-field ion interaction         30.135156 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10957E-01    rms(broyden)= 0.10957E-01
  rms(prec ) = 0.14248E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7387
  1.7909  1.7909  0.8633  0.8633  0.9028  0.9028  0.7780  0.7780  0.0346  0.1532
  0.4767  0.4767  0.4421  0.0879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.52580040
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.91978161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62876475
  PAW double counting   =     28863.64128751   -28930.22913010
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3645.81965812
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16556080 eV

  energy without entropy =     -636.16556080  energy(sigma->0) =     -636.16556080


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




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


    POTLOK:  cpu time      1.1037: real time      1.1093
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time    111.7893: real time    112.7020
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.555904;  320.006503 electrons
         Band energy:-0.364587E+04;  BLOECHL correction:   -0.011437
       DOS:  cpu time      0.0170: real time      0.0171
    CHARGE:  cpu time      5.5024: real time      5.5384
    MIXING:  cpu time      0.0518: real time      0.0521
    --------------------------------------------
      LOOP:  cpu time    118.4767: real time    119.4315

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) :-0.3730631E-02  (-0.5567027E-07)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4307451 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734577     -0.822870 electrons x Angstroem
 Tr[quadrupol]     -2154.073724

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067777 eV
 added-field ion interaction         30.135866 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11864E-01    rms(broyden)= 0.11864E-01
  rms(prec ) = 0.15453E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7714
  2.0822  2.0822  0.8640  0.8640  0.9121  0.9121  0.8166  0.8166  0.0346  0.1532
  0.6071  0.4642  0.4642  0.4097  0.0879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.52650655
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.89575741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62885470
  PAW double counting   =     28863.62550765   -28930.21334851
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3645.84821078
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16929143 eV

  energy without entropy =     -636.16929143  energy(sigma->0) =     -636.16929143


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




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


    POTLOK:  cpu time      1.1041: real time      1.1102
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time    107.5723: real time    108.4547
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.555904;  320.016098 electrons
         Band energy:-0.364593E+04;  BLOECHL correction:   -0.011408
       DOS:  cpu time      0.0174: real time      0.0176
    CHARGE:  cpu time      5.4925: real time      5.5356
    MIXING:  cpu time      0.0544: real time      0.0548
    --------------------------------------------
      LOOP:  cpu time    114.2523: real time    115.1845

 eigenvalue-minimisations  :  2492
 total energy-change (2. order) : 0.5387311E-04  (-0.3019350E-07)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4310559 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734540     -0.822829 electrons x Angstroem
 Tr[quadrupol]     -2154.069276

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067770 eV
 added-field ion interaction         30.134358 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87711E-02    rms(broyden)= 0.87711E-02
  rms(prec ) = 0.11395E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7703
  2.1899  2.1899  0.8149  0.8149  0.9701  0.9701  0.7701  0.7701  0.5778  0.5778
  0.5318  0.5318  0.0346  0.1532  0.3406  0.0879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.52500605
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.87261617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62855348
  PAW double counting   =     28863.61297333   -28930.20079061
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3645.86952000
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16923756 eV

  energy without entropy =     -636.16923756  energy(sigma->0) =     -636.16923756


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




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


    POTLOK:  cpu time      1.1048: real time      1.1127
    SETDIJ:  cpu time      0.0083: real time      0.0084
     EDDAV:  cpu time    106.7228: real time    107.6456
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.555937;  319.938840 electrons
         Band energy:-0.364566E+04;  BLOECHL correction:   -0.007668
       DOS:  cpu time      0.0166: real time      0.0167
    CHARGE:  cpu time      5.5247: real time      5.5660
    MIXING:  cpu time      0.0555: real time      0.0558
    --------------------------------------------
      LOOP:  cpu time    113.4326: real time    114.4050

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.3736776E-02  (-0.1321193E-07)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4342253 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734524     -0.822811 electrons x Angstroem
 Tr[quadrupol]     -2154.066413

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067767 eV
 added-field ion interaction         30.133705 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15114E-01    rms(broyden)= 0.15114E-01
  rms(prec ) = 0.19577E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7558
  2.1663  2.1663  1.0606  1.0606  0.8216  0.8216  0.7662  0.7662  0.7035  0.7035
  0.0346  0.4849  0.4849  0.1532  0.3965  0.0879  0.1698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.52435552
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.85785526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62844637
  PAW double counting   =     28863.60720816   -28930.19501850
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3645.87979343
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16550078 eV

  energy without entropy =     -636.16550078  energy(sigma->0) =     -636.16550078


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




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


    POTLOK:  cpu time      1.1036: real time      1.1100
    SETDIJ:  cpu time      0.0099: real time      0.0099
     EDDAV:  cpu time    111.4640: real time    112.3802
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.555833;  319.939535 electrons
         Band energy:-0.364567E+04;  BLOECHL correction:   -0.007671
       DOS:  cpu time      0.0180: real time      0.0181
    CHARGE:  cpu time      5.4904: real time      5.5270
    MIXING:  cpu time      0.0583: real time      0.0586
    --------------------------------------------
      LOOP:  cpu time    118.1442: real time    119.1038

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) :-0.1157689E-05  (-0.3157473E-07)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4310734 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734560     -0.822852 electrons x Angstroem
 Tr[quadrupol]     -2154.063061

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067774 eV
 added-field ion interaction         30.135180 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80579E-02    rms(broyden)= 0.80577E-02
  rms(prec ) = 0.10270E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8356
  2.3234  2.3234  1.3724  1.3724  0.8111  0.8111  0.9188  0.9188  0.8019  0.8019
  0.0346  0.5015  0.5015  0.5421  0.5421  0.1532  0.0879  0.2220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.52582370
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.85545088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62869526
  PAW double counting   =     28863.62572379   -28930.21352536
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3645.88392482
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16550194 eV

  energy without entropy =     -636.16550194  energy(sigma->0) =     -636.16550194


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




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


    POTLOK:  cpu time      1.1043: real time      1.1103
    SETDIJ:  cpu time      0.0127: real time      0.0128
     EDDAV:  cpu time    111.2588: real time    112.2355
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.556024;  319.934310 electrons
         Band energy:-0.364568E+04;  BLOECHL correction:   -0.007688
       DOS:  cpu time      0.0179: real time      0.0180
    CHARGE:  cpu time      5.5183: real time      5.5557
    MIXING:  cpu time      0.0607: real time      0.0611
    --------------------------------------------
      LOOP:  cpu time    117.9728: real time    118.9934

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) :-0.2293888E-04  (-0.1983935E-07)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4309163 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734573     -0.822866 electrons x Angstroem
 Tr[quadrupol]     -2154.055073

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067776 eV
 added-field ion interaction         30.135699 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94662E-02    rms(broyden)= 0.94662E-02
  rms(prec ) = 0.12233E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8403
  2.3760  2.3760  1.4862  1.4862  0.8468  0.8468  0.8860  0.8860  0.7869  0.7869
  0.0346  0.5840  0.5840  0.5382  0.5382  0.1532  0.4497  0.0879  0.2310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.52634073
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.82143880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62868869
  PAW double counting   =     28863.60943771   -28930.19724818
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3645.91846139
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16552488 eV

  energy without entropy =     -636.16552488  energy(sigma->0) =     -636.16552488


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




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


    POTLOK:  cpu time      1.1045: real time      1.1106
    SETDIJ:  cpu time      0.0092: real time      0.0092
     EDDAV:  cpu time    110.0321: real time    110.9828
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.556078;  320.014836 electrons
         Band energy:-0.364600E+04;  BLOECHL correction:   -0.011403
       DOS:  cpu time      0.0175: real time      0.0176
    CHARGE:  cpu time      5.4945: real time      5.5328
    MIXING:  cpu time      0.0638: real time      0.0644
    --------------------------------------------
      LOOP:  cpu time    116.7215: real time    117.7174

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) :-0.3712260E-02  (-0.8317460E-08)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4310205 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734571     -0.822864 electrons x Angstroem
 Tr[quadrupol]     -2154.049756

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067776 eV
 added-field ion interaction         30.135637 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91466E-02    rms(broyden)= 0.91466E-02
  rms(prec ) = 0.11888E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8515
  2.7586  2.7586  1.3673  1.3673  0.8602  0.8602  0.9015  0.9015  0.8237  0.8237
  0.0346  0.5330  0.5330  0.1532  0.5017  0.5017  0.5779  0.4548  0.0879  0.2285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.52627934
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.79867105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62866720
  PAW double counting   =     28863.60671812   -28930.19453097
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3645.94485616
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16923714 eV

  energy without entropy =     -636.16923714  energy(sigma->0) =     -636.16923714


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




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


    POTLOK:  cpu time      1.1036: real time      1.1099
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time    106.2823: real time    107.2074
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.556081;  320.016428 electrons
         Band energy:-0.364601E+04;  BLOECHL correction:   -0.011392
       DOS:  cpu time      0.0174: real time      0.0175
    CHARGE:  cpu time      5.5291: real time      5.5654
    MIXING:  cpu time      0.0651: real time      0.0654
    --------------------------------------------
      LOOP:  cpu time    113.0082: real time    113.9763

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) : 0.9980471E-05  (-0.3316791E-08)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4342345 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734560     -0.822851 electrons x Angstroem
 Tr[quadrupol]     -2154.047858

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067773 eV
 added-field ion interaction         30.135163 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14629E-01    rms(broyden)= 0.14629E-01
  rms(prec ) = 0.18811E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9123
  3.9142  2.3960  1.6482  1.6482  0.8576  0.8576  0.9045  0.9045  0.7935  0.7935
  0.5649  0.5649  0.0346  0.6660  0.6660  0.5133  0.5133  0.1532  0.4486  0.0879
  0.2275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.52580674
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.78888296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62859077
  PAW double counting   =     28863.60906682   -28930.19688032
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3645.95408459
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16922716 eV

  energy without entropy =     -636.16922716  energy(sigma->0) =     -636.16922716


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




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


    POTLOK:  cpu time      1.1045: real time      1.1104
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    110.0328: real time    110.9423
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.555934;  320.018290 electrons
         Band energy:-0.364600E+04;  BLOECHL correction:   -0.011390
       DOS:  cpu time      0.0180: real time      0.0181
    CHARGE:  cpu time      5.4895: real time      5.5243
    MIXING:  cpu time      0.0687: real time      0.0691
    --------------------------------------------
      LOOP:  cpu time    116.7227: real time    117.6734

 eigenvalue-minimisations  :  2564
 total energy-change (2. order) : 0.3511435E-05  (-0.2361416E-07)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4311189 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734580     -0.822874 electrons x Angstroem
 Tr[quadrupol]     -2154.049677

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067777 eV
 added-field ion interaction         30.136015 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81427E-02    rms(broyden)= 0.81426E-02
  rms(prec ) = 0.10537E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9528
  4.9182  2.3533  1.6680  1.6680  0.8542  0.8542  1.0261  1.0261  0.5862  0.5862
  0.7636  0.7636  0.7628  0.7628  0.0346  0.5210  0.5210  0.1532  0.4695  0.0879
  0.3536  0.2268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.52665488
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.80520113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62871796
  PAW double counting   =     28863.62889468   -28930.21669491
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3645.93875150
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16922364 eV

  energy without entropy =     -636.16922364  energy(sigma->0) =     -636.16922364


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




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


    POTLOK:  cpu time      1.1035: real time      1.1093
    SETDIJ:  cpu time      0.0103: real time      0.0103
     EDDAV:  cpu time    107.0297: real time    107.9117
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.556090;  320.015978 electrons
         Band energy:-0.364602E+04;  BLOECHL correction:   -0.011400
       DOS:  cpu time      0.0171: real time      0.0171
    CHARGE:  cpu time      5.4982: real time      5.5374
    MIXING:  cpu time      0.0717: real time      0.0721
    --------------------------------------------
      LOOP:  cpu time    113.7304: real time    114.6579

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) :-0.9884006E-05  (-0.1037080E-07)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4310559 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734580     -0.822874 electrons x Angstroem
 Tr[quadrupol]     -2154.043791

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067777 eV
 added-field ion interaction         30.135983 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88044E-02    rms(broyden)= 0.88044E-02
  rms(prec ) = 0.11431E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0240
  6.3812  2.5688  1.6449  1.6449  1.0461  1.0461  0.8557  0.8557  0.8152  0.8152
  0.7365  0.7365  0.5960  0.5960  0.7040  0.0346  0.5291  0.5291  0.1532  0.5204
  0.4286  0.0879  0.2273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.52662349
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.77859445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62859720
  PAW double counting   =     28863.61881168   -28930.20661383
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3645.96521399
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16923353 eV

  energy without entropy =     -636.16923353  energy(sigma->0) =     -636.16923353


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




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


    POTLOK:  cpu time      1.1051: real time      1.1108
    SETDIJ:  cpu time      0.0095: real time      0.0095
     EDDAV:  cpu time    105.0627: real time    105.9231
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.556144;  319.937094 electrons
         Band energy:-0.364575E+04;  BLOECHL correction:   -0.007671
       DOS:  cpu time      0.0171: real time      0.0171
    CHARGE:  cpu time      5.4846: real time      5.5238
    MIXING:  cpu time      0.0756: real time      0.0760
    --------------------------------------------
      LOOP:  cpu time    111.7545: real time    112.6603

 eigenvalue-minimisations  :  2404
 total energy-change (2. order) : 0.3726647E-02  (-0.5475623E-08)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4341753 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734572     -0.822864 electrons x Angstroem
 Tr[quadrupol]     -2154.040295

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067776 eV
 added-field ion interaction         30.135650 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14609E-01    rms(broyden)= 0.14609E-01
  rms(prec ) = 0.18905E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9848
  6.1582  2.5460  1.7082  1.7082  1.0414  1.0414  0.8511  0.8511  0.8187  0.8187
  0.7657  0.7657  0.5952  0.5952  0.0346  0.6891  0.5290  0.5290  0.1532  0.5072
  0.4188  0.0879  0.2270  0.1943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.52629201
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.76281229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62849440
  PAW double counting   =     28863.61631614   -28930.20411705
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3645.97683646
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16550688 eV

  energy without entropy =     -636.16550688  energy(sigma->0) =     -636.16550688


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




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


    POTLOK:  cpu time      1.1036: real time      1.1105
    SETDIJ:  cpu time      0.0096: real time      0.0097
     EDDAV:  cpu time    109.9866: real time    110.9688
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.556057;  319.936494 electrons
         Band energy:-0.364575E+04;  BLOECHL correction:   -0.007678
       DOS:  cpu time      0.0179: real time      0.0180
    CHARGE:  cpu time      5.4982: real time      5.5342
    MIXING:  cpu time      0.0791: real time      0.0796
    --------------------------------------------
      LOOP:  cpu time    116.6949: real time    117.7206

 eigenvalue-minimisations  :  2572
 total energy-change (2. order) :-0.8284347E-05  (-0.2243985E-07)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4309831 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734602     -0.822898 electrons x Angstroem
 Tr[quadrupol]     -2154.039212

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067781 eV
 added-field ion interaction         30.136887 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88708E-02    rms(broyden)= 0.88706E-02
  rms(prec ) = 0.11404E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9968
  6.2447  2.8126  1.6364  1.6364  1.0236  1.0236  0.8363  0.8363  0.6498  0.6498
  0.8033  0.8033  0.6603  0.6603  0.7062  0.7062  0.0346  0.6767  0.5215  0.5215
  0.1532  0.5729  0.4345  0.0879  0.2273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.52752317
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.76742549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62869971
  PAW double counting   =     28863.63219025   -28930.21999119
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3645.97366798
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16551517 eV

  energy without entropy =     -636.16551517  energy(sigma->0) =     -636.16551517


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




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


    POTLOK:  cpu time      1.1022: real time      1.1110
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time    107.5658: real time    108.4729
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.556214;  319.935716 electrons
         Band energy:-0.364579E+04;  BLOECHL correction:   -0.007678
       DOS:  cpu time      0.0162: real time      0.0163
    CHARGE:  cpu time      5.4815: real time      5.5336
    MIXING:  cpu time      0.0812: real time      0.0817
    --------------------------------------------
      LOOP:  cpu time    114.2579: real time    115.2265

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) : 0.1123590E-05  (-0.1181550E-07)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4341273 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734600     -0.822896 electrons x Angstroem
 Tr[quadrupol]     -2154.029266

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067781 eV
 added-field ion interaction         30.136808 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14186E-01    rms(broyden)= 0.14186E-01
  rms(prec ) = 0.18337E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9863
  6.2110  2.6949  1.6898  1.6898  1.0732  1.0732  0.8849  0.8849  0.8404  0.8404
  0.6218  0.6218  0.7301  0.7301  0.7260  0.7260  0.0346  0.6705  0.5309  0.5309
  0.1532  0.0879  0.5252  0.4227  0.4227  0.2273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.52744508
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.72484212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62858706
  PAW double counting   =     28863.62376552   -28930.21157235
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3646.01605360
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16551404 eV

  energy without entropy =     -636.16551404  energy(sigma->0) =     -636.16551404


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




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


    POTLOK:  cpu time      1.1040: real time      1.1109
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time    110.1495: real time    111.1576
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.556105;  320.016834 electrons
         Band energy:-0.364608E+04;  BLOECHL correction:   -0.011392
       DOS:  cpu time      0.0167: real time      0.0167
    CHARGE:  cpu time      5.4908: real time      5.5334
    MIXING:  cpu time      0.0838: real time      0.0844
    --------------------------------------------
      LOOP:  cpu time    116.8554: real time    117.9139

 eigenvalue-minimisations  :  2580
 total energy-change (2. order) :-0.3716761E-02  (-0.1735656E-07)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4310751 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734623     -0.822922 electrons x Angstroem
 Tr[quadrupol]     -2154.027632

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067785 eV
 added-field ion interaction         30.137747 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85691E-02    rms(broyden)= 0.85690E-02
  rms(prec ) = 0.11110E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9707
  6.3060  2.6028  1.6549  1.6549  1.1370  1.1370  0.8486  0.8486  0.8538  0.8538
  0.6162  0.6162  0.7486  0.7486  0.7267  0.7267  0.6584  0.0346  0.5953  0.5326
  0.5326  0.4366  0.4345  0.4345  0.1532  0.0879  0.2273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.52837937
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.72665703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62874774
  PAW double counting   =     28863.63687454   -28930.22467641
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3646.01905538
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16923080 eV

  energy without entropy =     -636.16923080  energy(sigma->0) =     -636.16923080


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




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


    POTLOK:  cpu time      1.1040: real time      1.1112
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    107.4981: real time    108.4286
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.556214;  319.936316 electrons
         Band energy:-0.364581E+04;  BLOECHL correction:   -0.007677
       DOS:  cpu time      0.0157: real time      0.0158
    CHARGE:  cpu time      5.4923: real time      5.5317
    MIXING:  cpu time      0.0886: real time      0.0891
    --------------------------------------------
      LOOP:  cpu time    114.2078: real time    115.1855

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.3717411E-02  (-0.1128415E-07)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4341388 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734619     -0.822918 electrons x Angstroem
 Tr[quadrupol]     -2154.021768

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067784 eV
 added-field ion interaction         30.137608 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14325E-01    rms(broyden)= 0.14325E-01
  rms(prec ) = 0.18532E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0236
  6.7101  2.5101  1.5607  1.5607  1.5222  1.5222  1.1958  1.1958  0.8252  0.8252
  0.6235  0.6235  0.8296  0.8296  0.7714  0.7714  0.7237  0.0346  0.5831  0.5831
  0.5140  0.5140  0.1532  0.0879  0.5097  0.4257  0.4257  0.2273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.52824082
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.70176674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62862058
  PAW double counting   =     28863.62820931   -28930.21601081
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3646.03996292
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16551339 eV

  energy without entropy =     -636.16551339  energy(sigma->0) =     -636.16551339


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




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


    POTLOK:  cpu time      1.1055: real time      1.1116
    SETDIJ:  cpu time      0.0097: real time      0.0097
     EDDAV:  cpu time    110.1142: real time    111.0190
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.556143;  320.017322 electrons
         Band energy:-0.364611E+04;  BLOECHL correction:   -0.011390
       DOS:  cpu time      0.0179: real time      0.0180
    CHARGE:  cpu time      5.4800: real time      5.5221
    MIXING:  cpu time      0.0909: real time      0.0916
    --------------------------------------------
      LOOP:  cpu time    116.8182: real time    117.7721

 eigenvalue-minimisations  :  2524
 total energy-change (2. order) :-0.3715844E-02  (-0.1165929E-07)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4310900 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734639     -0.822940 electrons x Angstroem
 Tr[quadrupol]     -2154.018936

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067788 eV
 added-field ion interaction         30.138404 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84268E-02    rms(broyden)= 0.84266E-02
  rms(prec ) = 0.10916E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0397
  6.6854  2.2976  2.2976  2.2414  1.2291  1.2291  1.3483  1.3483  0.8248  0.8248
  0.6251  0.6251  0.8393  0.8393  0.7701  0.7701  0.0346  0.6070  0.6070  0.7058
  0.5211  0.5211  0.1532  0.0879  0.5301  0.4533  0.4533  0.4527  0.2273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.52903383
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.69774772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62873762
  PAW double counting   =     28863.63898326   -28930.22678141
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3646.04861119
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16922923 eV

  energy without entropy =     -636.16922923  energy(sigma->0) =     -636.16922923


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




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


    POTLOK:  cpu time      1.1062: real time      1.1136
    SETDIJ:  cpu time      0.0098: real time      0.0098
     EDDAV:  cpu time    106.7520: real time    107.6416
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.556251;  320.016165 electrons
         Band energy:-0.364613E+04;  BLOECHL correction:   -0.011397
       DOS:  cpu time      0.0176: real time      0.0176
    CHARGE:  cpu time      5.4979: real time      5.5341
    MIXING:  cpu time      0.0989: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time    113.4823: real time    114.4162

 eigenvalue-minimisations  :  2452
 total energy-change (2. order) :-0.5119640E-05  (-0.9666837E-08)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4310607 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734638     -0.822939 electrons x Angstroem
 Tr[quadrupol]     -2154.013876

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067788 eV
 added-field ion interaction         30.138369 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87509E-02    rms(broyden)= 0.87509E-02
  rms(prec ) = 0.11356E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0428
  6.8487  2.3946  2.3946  1.8121  1.8121  1.1761  1.1761  0.8277  0.8277  1.0765
  0.9528  0.9528  0.6229  0.6229  0.7963  0.7963  0.0346  0.7802  0.5930  0.5930
  0.6504  0.6504  0.5159  0.5159  0.1532  0.0879  0.4747  0.4747  0.4430  0.2273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.52899841
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.67665164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62863063
  PAW double counting   =     28863.63197655   -28930.21977690
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3646.06956777
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16923435 eV

  energy without entropy =     -636.16923435  energy(sigma->0) =     -636.16923435


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




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


    POTLOK:  cpu time      1.1042: real time      1.1101
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time    104.0718: real time    104.9673
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.556285;  319.936891 electrons
         Band energy:-0.364585E+04;  BLOECHL correction:   -0.007673
       DOS:  cpu time      0.0166: real time      0.0166
    CHARGE:  cpu time      5.4840: real time      5.5205
    MIXING:  cpu time      0.0986: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time    110.7862: real time    111.7249

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) : 0.3723528E-02  (-0.3401186E-08)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4341614 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734633     -0.822934 electrons x Angstroem
 Tr[quadrupol]     -2154.011071

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067787 eV
 added-field ion interaction         30.138192 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14516E-01    rms(broyden)= 0.14516E-01
  rms(prec ) = 0.18788E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0589
  7.1289  2.7933  2.0981  2.0981  1.6844  1.6844  1.1525  1.1525  0.8275  0.8275
  0.9019  0.9019  0.6225  0.6225  0.0346  0.8238  0.8238  0.1532  0.0879  0.7338
  0.6751  0.6751  0.5779  0.5779  0.5149  0.5149  0.5424  0.4621  0.4621  0.4425
  0.2273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.52882294
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.66561060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62856628
  PAW double counting   =     28863.62942229   -28930.21722443
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3646.07664368
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16551083 eV

  energy without entropy =     -636.16551083  energy(sigma->0) =     -636.16551083


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




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


    POTLOK:  cpu time      1.1055: real time      1.1117
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time    109.6011: real time    110.5622
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.556218;  319.935733 electrons
         Band energy:-0.364584E+04;  BLOECHL correction:   -0.007678
       DOS:  cpu time      0.0180: real time      0.0181
    CHARGE:  cpu time      5.4793: real time      5.5208
    MIXING:  cpu time      0.1038: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time    116.3202: real time    117.3299

 eigenvalue-minimisations  :  2556
 total energy-change (2. order) :-0.1014994E-04  (-0.1967335E-07)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4309570 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734659     -0.822963 electrons x Angstroem
 Tr[quadrupol]     -2154.010857

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067792 eV
 added-field ion interaction         30.139245 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90961E-02    rms(broyden)= 0.90959E-02
  rms(prec ) = 0.11707E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0546
  6.8582  3.2999  2.1899  2.1899  1.5433  1.5433  1.0611  1.0611  0.8359  0.8359
  0.9906  0.9906  0.6186  0.6186  0.0346  0.5698  0.5698  0.7403  0.7403  0.7584
  0.7584  0.7161  0.6546  0.6546  0.5252  0.5252  0.1532  0.0879  0.4757  0.4757
  0.4442  0.2273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.52987042
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.67175027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62874200
  PAW double counting   =     28863.64039634   -28930.22819704
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3646.07173880
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16552098 eV

  energy without entropy =     -636.16552098  energy(sigma->0) =     -636.16552098


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




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


    POTLOK:  cpu time      1.1046: real time      1.1122
    SETDIJ:  cpu time      0.0095: real time      0.0096
     EDDAV:  cpu time    106.7091: real time    107.6043
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.556335;  319.935318 electrons
         Band energy:-0.364587E+04;  BLOECHL correction:   -0.007679
       DOS:  cpu time      0.0180: real time      0.0180
    CHARGE:  cpu time      5.4922: real time      5.5273
    MIXING:  cpu time      0.1069: real time      0.1078
    --------------------------------------------
      LOOP:  cpu time    113.4403: real time    114.3793

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) : 0.1635530E-05  (-0.1080285E-07)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4309530 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734658     -0.822962 electrons x Angstroem
 Tr[quadrupol]     -2154.002953

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067792 eV
 added-field ion interaction         30.139215 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91713E-02    rms(broyden)= 0.91713E-02
  rms(prec ) = 0.11821E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0558
  7.2618  3.5669  1.9599  1.9599  1.8807  1.5465  0.9910  0.9910  0.9845  0.9845
  0.8564  0.8564  0.6185  0.6185  0.7876  0.7876  0.8304  0.8304  0.0346  0.6056
  0.6056  0.7065  0.1532  0.0879  0.5286  0.5286  0.5300  0.5300  0.5706  0.4880
  0.4880  0.4438  0.2273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.52984067
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.63892944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62865973
  PAW double counting   =     28863.63518392   -28930.22299044
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3646.10444015
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16551934 eV

  energy without entropy =     -636.16551934  energy(sigma->0) =     -636.16551934


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




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


    POTLOK:  cpu time      1.1054: real time      1.1111
    SETDIJ:  cpu time      0.0097: real time      0.0097
     EDDAV:  cpu time    106.3363: real time    107.2162
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.556354;  320.015268 electrons
         Band energy:-0.364617E+04;  BLOECHL correction:   -0.011398
       DOS:  cpu time      0.0180: real time      0.0181
    CHARGE:  cpu time      5.4911: real time      5.5257
    MIXING:  cpu time      0.1119: real time      0.1130
    --------------------------------------------
      LOOP:  cpu time    113.0724: real time    113.9938

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) :-0.3718266E-02  (-0.1690034E-08)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4310345 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734659     -0.822962 electrons x Angstroem
 Tr[quadrupol]     -2154.001052

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067792 eV
 added-field ion interaction         30.139230 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90167E-02    rms(broyden)= 0.90167E-02
  rms(prec ) = 0.11709E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0375
  7.3122  3.5868  1.8558  1.8558  1.8587  1.8587  1.0321  1.0321  1.0085  1.0085
  0.8507  0.8507  0.6181  0.6181  0.8465  0.8465  0.7771  0.7771  0.0346  0.5912
  0.5912  0.1532  0.0879  0.6919  0.5300  0.5300  0.5012  0.5012  0.5034  0.5034
  0.5097  0.4476  0.2273  0.2780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.52985581
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.63136512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62865624
  PAW double counting   =     28863.63535630   -28930.22316584
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3646.11573138
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16923761 eV

  energy without entropy =     -636.16923761  energy(sigma->0) =     -636.16923761


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




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


    POTLOK:  cpu time      1.1050: real time      1.1107
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    104.4102: real time    105.2896
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.556357;  319.936421 electrons
         Band energy:-0.364589E+04;  BLOECHL correction:   -0.007674
       DOS:  cpu time      0.0180: real time      0.0180
    CHARGE:  cpu time      5.4777: real time      5.5314
    MIXING:  cpu time      0.1169: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time    111.1370: real time    112.0767

 eigenvalue-minimisations  :  2356
 total energy-change (2. order) : 0.3724579E-02  (-0.1984322E-08)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4341475 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734654     -0.822957 electrons x Angstroem
 Tr[quadrupol]     -2153.999932

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067791 eV
 added-field ion interaction         30.139025 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14384E-01    rms(broyden)= 0.14384E-01
  rms(prec ) = 0.18611E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0707
  8.1194  3.5272  2.3204  2.3204  1.2824  1.2824  1.0931  1.0931  1.2228  1.2228
  0.8385  0.8385  0.6926  0.6926  0.6194  0.6194  0.8757  0.8757  0.0346  0.7514
  0.7514  0.5886  0.5886  0.1532  0.0879  0.7041  0.5280  0.5280  0.5568  0.5568
  0.5193  0.4404  0.4604  0.4604  0.2273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.52965151
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.62774348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62859158
  PAW double counting   =     28863.63335048   -28930.22115760
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3646.11536188
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16551303 eV

  energy without entropy =     -636.16551303  energy(sigma->0) =     -636.16551303


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




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


    POTLOK:  cpu time      1.1054: real time      1.1118
    SETDIJ:  cpu time      0.0085: real time      0.0085
     EDDAV:  cpu time    109.0978: real time    110.1178
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.556319;  319.935746 electrons
         Band energy:-0.364589E+04;  BLOECHL correction:   -0.007676
       DOS:  cpu time      0.0180: real time      0.0181
    CHARGE:  cpu time      5.4944: real time      5.5296
    MIXING:  cpu time      0.1223: real time      0.1235
    --------------------------------------------
      LOOP:  cpu time    115.8465: real time    116.9094

 eigenvalue-minimisations  :  2524
 total energy-change (2. order) :-0.6012626E-05  (-0.1668428E-07)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4309614 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734676     -0.822982 electrons x Angstroem
 Tr[quadrupol]     -2153.996611

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067795 eV
 added-field ion interaction         30.139956 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90748E-02    rms(broyden)= 0.90746E-02
  rms(prec ) = 0.11680E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1069
  8.3600  3.5510  2.4701  2.4701  1.8121  1.8121  1.1360  1.1360  1.0257  1.0257
  0.8325  0.8325  1.0390  1.0390  0.6194  0.6194  0.8394  0.8394  0.7832  0.7832
  0.0346  0.7063  0.5811  0.5811  0.6130  0.6130  0.5226  0.5226  0.1532  0.0879
  0.4878  0.4878  0.4445  0.3797  0.3797  0.2273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.53057888
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.62133867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62873235
  PAW double counting   =     28863.64296945   -28930.23077851
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3646.12283891
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16551904 eV

  energy without entropy =     -636.16551904  energy(sigma->0) =     -636.16551904


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




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


    POTLOK:  cpu time      1.1063: real time      1.1128
    SETDIJ:  cpu time      0.0097: real time      0.0098
     EDDAV:  cpu time    105.8905: real time    106.7684
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.556433;  319.935492 electrons
         Band energy:-0.364593E+04;  BLOECHL correction:   -0.007677
       DOS:  cpu time      0.0175: real time      0.0176
    CHARGE:  cpu time      5.4917: real time      5.5271
    MIXING:  cpu time      0.1248: real time      0.1254
    --------------------------------------------
      LOOP:  cpu time    112.6405: real time    113.5610

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) : 0.1914599E-05  (-0.9951361E-08)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4341199 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734675     -0.822980 electrons x Angstroem
 Tr[quadrupol]     -2153.988582

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067795 eV
 added-field ion interaction         30.139886 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14117E-01    rms(broyden)= 0.14117E-01
  rms(prec ) = 0.18253E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1631
  9.7740  4.9470  2.2383  2.2383  1.8920  1.8920  1.1656  1.1656  1.0857  1.0857
  1.1396  0.8311  0.8311  0.9688  0.8249  0.8249  0.6196  0.6196  0.0346  0.7499
  0.7499  0.0879  0.1532  0.5893  0.5893  0.6633  0.6102  0.6102  0.5199  0.5199
  0.5731  0.4432  0.4721  0.4721  0.4125  0.4125  0.2273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.53050874
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.58898258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62863525
  PAW double counting   =     28863.63763215   -28930.22544587
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3646.15502117
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16551713 eV

  energy without entropy =     -636.16551713  energy(sigma->0) =     -636.16551713


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




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


    POTLOK:  cpu time      1.1054: real time      1.1115
    SETDIJ:  cpu time      0.0103: real time      0.0104
     EDDAV:  cpu time    109.1728: real time    110.1680
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.556375;  320.015783 electrons
         Band energy:-0.364622E+04;  BLOECHL correction:   -0.011394
       DOS:  cpu time      0.0179: real time      0.0180
    CHARGE:  cpu time      5.4890: real time      5.5308
    MIXING:  cpu time      0.1320: real time      0.1326
    --------------------------------------------
      LOOP:  cpu time    115.9274: real time    116.9712

 eigenvalue-minimisations  :  2540
 total energy-change (2. order) :-0.3720038E-02  (-0.1136585E-07)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4310453 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734693     -0.823001 electrons x Angstroem
 Tr[quadrupol]     -2153.986067

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067798 eV
 added-field ion interaction         30.140643 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88836E-02    rms(broyden)= 0.88835E-02
  rms(prec ) = 0.11523E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1715
  9.9815  5.3620  2.4812  2.1594  1.9199  1.9199  1.1555  1.1555  1.1293  1.1293
  0.8296  0.8296  1.0049  1.0049  0.6188  0.6188  0.8098  0.8098  0.0346  0.7680
  0.7680  0.6227  0.6227  0.7161  0.6033  0.6033  0.0879  0.1532  0.5156  0.5156
  0.5408  0.5408  0.4443  0.4784  0.4784  0.2273  0.4384  0.4384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.53126295
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.58577422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62875117
  PAW double counting   =     28863.64611041   -28930.23392290
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3646.16282093
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16923716 eV

  energy without entropy =     -636.16923716  energy(sigma->0) =     -636.16923716


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




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


    POTLOK:  cpu time      1.1059: real time      1.1115
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time    106.4628: real time    107.4049
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.556457;  319.936055 electrons
         Band energy:-0.364595E+04;  BLOECHL correction:   -0.007675
       DOS:  cpu time      0.0171: real time      0.0171
    CHARGE:  cpu time      5.4868: real time      5.5204
    MIXING:  cpu time      0.1359: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time    113.2194: real time    114.2018

 eigenvalue-minimisations  :  2452
 total energy-change (2. order) : 0.3721094E-02  (-0.9986823E-08)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4341349 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734689     -0.822996 electrons x Angstroem
 Tr[quadrupol]     -2153.980977

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067797 eV
 added-field ion interaction         30.140456 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14269E-01    rms(broyden)= 0.14269E-01
  rms(prec ) = 0.18461E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1725
  9.8880  5.7333  2.4228  2.4228  1.9152  1.9152  1.2161  1.2161  1.1239  1.1239
  0.8301  0.8301  0.9818  0.9818  0.7366  0.7366  0.6180  0.6180  0.8028  0.8028
  0.0346  0.5979  0.5979  0.7240  0.7240  0.0879  0.1532  0.6794  0.5189  0.5189
  0.5900  0.5900  0.5177  0.4823  0.4823  0.4435  0.4214  0.4214  0.2273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.53107674
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.56597345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62862845
  PAW double counting   =     28863.63927009   -28930.22708257
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3646.17859170
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16551607 eV

  energy without entropy =     -636.16551607  energy(sigma->0) =     -636.16551607


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




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


    POTLOK:  cpu time      1.1059: real time      1.1136
    SETDIJ:  cpu time      0.0083: real time      0.0085
     EDDAV:  cpu time    107.7670: real time    108.6764
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.556428;  320.015792 electrons
         Band energy:-0.364625E+04;  BLOECHL correction:   -0.011394
       DOS:  cpu time      0.0175: real time      0.0176
    CHARGE:  cpu time      5.4851: real time      5.5212
    MIXING:  cpu time      0.1405: real time      0.1412
    --------------------------------------------
      LOOP:  cpu time    114.5243: real time    115.4785

 eigenvalue-minimisations  :  2484
 total energy-change (2. order) :-0.3721851E-02  (-0.9696343E-08)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4310460 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734708     -0.823017 electrons x Angstroem
 Tr[quadrupol]     -2153.977238

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067801 eV
 added-field ion interaction         30.141233 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88803E-02    rms(broyden)= 0.88802E-02
  rms(prec ) = 0.11519E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2148
 10.4496  6.4896  2.8219  1.7547  1.7547  1.7747  1.3122  1.3122  1.4173  1.4173
  1.4153  0.9074  0.9074  0.8329  0.8329  0.6186  0.6186  0.8076  0.8076  0.0346
  0.8129  0.8129  0.6094  0.6094  0.6559  0.6559  0.0879  0.1532  0.6982  0.6982
  0.5173  0.5173  0.4441  0.5034  0.5034  0.4728  0.4728  0.4255  0.4255  0.2273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.53185020
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.55748071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62873949
  PAW double counting   =     28863.64703868   -28930.23485243
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3646.19168952
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16923792 eV

  energy without entropy =     -636.16923792  energy(sigma->0) =     -636.16923792


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




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


    POTLOK:  cpu time      1.1086: real time      1.1143
    SETDIJ:  cpu time      0.0086: real time      0.0086
     EDDAV:  cpu time    105.6033: real time    106.5207
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.556506;  319.935975 electrons
         Band energy:-0.364598E+04;  BLOECHL correction:   -0.007675
       DOS:  cpu time      0.0168: real time      0.0169
    CHARGE:  cpu time      5.4949: real time      5.5324
    MIXING:  cpu time      0.1448: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time    112.3771: real time    113.3386

 eigenvalue-minimisations  :  2436
 total energy-change (2. order) : 0.3720738E-02  (-0.9176159E-08)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4341322 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734704     -0.823013 electrons x Angstroem
 Tr[quadrupol]     -2153.972217

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067800 eV
 added-field ion interaction         30.141075 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14244E-01    rms(broyden)= 0.14243E-01
  rms(prec ) = 0.18427E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2316
 11.5159  5.9961  2.8758  1.7672  1.7672  1.7508  1.7508  1.6153  1.6153  1.2105
  1.2105  0.9667  0.9667  0.8325  0.8325  0.6187  0.6187  0.8157  0.8157  0.0346
  0.6179  0.6179  0.8180  0.8180  0.6407  0.6407  0.0879  0.1532  0.5165  0.5165
  0.6713  0.5818  0.5818  0.5854  0.5854  0.4803  0.4803  0.4440  0.4266  0.4266
  0.2273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.53169254
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.53816058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62863170
  PAW double counting   =     28863.64069829   -28930.22851301
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3646.20702249
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16551718 eV

  energy without entropy =     -636.16551718  energy(sigma->0) =     -636.16551718


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




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


    POTLOK:  cpu time      1.1070: real time      1.1131
    SETDIJ:  cpu time      0.0085: real time      0.0085
     EDDAV:  cpu time    108.4080: real time    109.3285
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.556485;  320.015720 electrons
         Band energy:-0.364628E+04;  BLOECHL correction:   -0.011394
       DOS:  cpu time      0.0167: real time      0.0167
    CHARGE:  cpu time      5.4892: real time      5.5254
    MIXING:  cpu time      0.1516: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time    115.1809: real time    116.1444

 eigenvalue-minimisations  :  2516
 total energy-change (2. order) :-0.3721502E-02  (-0.9441561E-08)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4310443 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734722     -0.823033 electrons x Angstroem
 Tr[quadrupol]     -2153.968117

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067803 eV
 added-field ion interaction         30.141812 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89014E-02    rms(broyden)= 0.89013E-02
  rms(prec ) = 0.11546E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2619
 12.5996  5.5449  3.5018  2.3677  1.8749  1.8749  1.6161  1.4107  1.4107  1.1869
  1.1869  0.9756  0.9756  0.8323  0.8323  0.6186  0.6186  0.8381  0.8381  0.0346
  0.8253  0.8253  0.6215  0.6215  0.6885  0.6885  0.7372  0.7372  0.0879  0.1532
  0.7305  0.5169  0.5169  0.4262  0.4262  0.4778  0.4778  0.5477  0.5477  0.5365
  0.4441  0.2273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.53242655
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.52806736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62873586
  PAW double counting   =     28863.64793941   -28930.23575588
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3646.22167363
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16923869 eV

  energy without entropy =     -636.16923869  energy(sigma->0) =     -636.16923869


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




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


    POTLOK:  cpu time      1.1078: real time      1.1155
    SETDIJ:  cpu time      0.0083: real time      0.0084
     EDDAV:  cpu time    105.6174: real time    106.5359
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.556561;  319.935806 electrons
         Band energy:-0.364601E+04;  BLOECHL correction:   -0.007676
       DOS:  cpu time      0.0179: real time      0.0180
    CHARGE:  cpu time      5.4817: real time      5.5217
    MIXING:  cpu time      0.1559: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    112.3892: real time    113.3570

 eigenvalue-minimisations  :  2428
 total energy-change (2. order) : 0.3720160E-02  (-0.8980476E-08)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4341271 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734718     -0.823029 electrons x Angstroem
 Tr[quadrupol]     -2153.963377

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067803 eV
 added-field ion interaction         30.141669 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14194E-01    rms(broyden)= 0.14194E-01
  rms(prec ) = 0.18361E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3077
 13.3477  5.0180  5.0180  2.4744  1.9768  1.9768  1.8101  1.1981  1.1981  1.2610
  1.2610  0.9506  0.9506  0.8325  0.8325  1.1201  1.1201  0.6186  0.6186  0.8516
  0.8516  0.0346  0.8276  0.8276  0.6166  0.6166  0.0879  0.1532  0.6715  0.6715
  0.4262  0.4262  0.5170  0.5170  0.6576  0.6576  0.5501  0.5501  0.4792  0.4792
  0.4441  0.5052  0.2273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.53228373
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.51001590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62863522
  PAW double counting   =     28863.64204144   -28930.22985865
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3646.23576073
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16551852 eV

  energy without entropy =     -636.16551852  energy(sigma->0) =     -636.16551852


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




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


    POTLOK:  cpu time      1.1074: real time      1.1149
    SETDIJ:  cpu time      0.0084: real time      0.0084
     EDDAV:  cpu time    108.9648: real time    109.9717
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.556541;  320.015635 electrons
         Band energy:-0.364631E+04;  BLOECHL correction:   -0.011394
       DOS:  cpu time      0.0171: real time      0.0171
    CHARGE:  cpu time      5.4816: real time      5.5247
    MIXING:  cpu time      0.1627: real time      0.1636
    --------------------------------------------
      LOOP:  cpu time    115.7420: real time    116.8004

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.3720977E-02  (-0.9154200E-08)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4310421 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734735     -0.823048 electrons x Angstroem
 Tr[quadrupol]     -2153.959278

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067806 eV
 added-field ion interaction         30.142364 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89266E-02    rms(broyden)= 0.89265E-02
  rms(prec ) = 0.11579E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3329
 14.1977  6.4272  4.1507  2.0133  2.0133  2.2113  2.2113  1.4481  1.4481  1.2018
  1.2018  0.9530  0.9530  0.8321  0.8321  1.0692  1.0692  0.6186  0.6186  0.0346
  0.8339  0.8339  0.0879  0.1532  0.8111  0.8111  0.6183  0.6183  0.6748  0.6748
  0.4261  0.4261  0.5170  0.5170  0.6747  0.6747  0.6711  0.2273  0.5347  0.5347
  0.4785  0.4785  0.4440  0.4228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.53297536
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.49980419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62873298
  PAW double counting   =     28863.64887361   -28930.23669224
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3646.25048139
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16923950 eV

  energy without entropy =     -636.16923950  energy(sigma->0) =     -636.16923950


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




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


    POTLOK:  cpu time      1.1073: real time      1.1142
    SETDIJ:  cpu time      0.0082: real time      0.0084
     EDDAV:  cpu time    105.2253: real time    106.1558
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.556613;  320.015683 electrons
         Band energy:-0.364632E+04;  BLOECHL correction:   -0.011396
       DOS:  cpu time      0.0179: real time      0.0179
    --------------------------------------------
      LOOP:  cpu time    106.3587: real time    107.2962

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) : 0.7307826E-06  (-0.8731648E-08)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4310421 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734732     -0.823044 electrons x Angstroem
 Tr[quadrupol]     -2153.954849

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067805 eV
 added-field ion interaction         30.142230 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.53284244
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.48313152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62863882
  PAW double counting   =     28863.64336025   -28930.23117933
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3646.26692580
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16923877 eV

  energy without entropy =     -636.16923877  energy(sigma->0) =     -636.16923877


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




 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 -62.1432       2 -61.5155       3 -61.0750       4 -57.1563       5 -59.7686
       6 -57.5918       7 -58.0273       8 -58.0273       9 -58.4627      10 -57.1563
      11 -61.0750      12 -58.4627      13 -58.8980      14 -60.2039      15 -60.6393
      16 -58.8980      17 -59.3333      18 -59.3333      19 -59.7686      20 -60.6393
      21 -56.7207      22 -57.5918      23 -55.8524      24 -55.3849      25 -62.1432
      26 -56.7207      27 -56.2853      28 -60.2039      29 -55.8524      30 -56.2853
      31 -61.5155      32 -55.3849      33 -39.6304      34 -39.0867      35 -42.2436
      36 -42.6789      37 -46.2502      38 -39.0867      39 -42.6789      40 -43.1142
      41 -44.4203      42 -43.9848      43 -46.2502      44 -45.3010      45 -42.2436
      46 -45.3010      47 -40.5017      48 -44.8563      49 -40.0662      50 -40.5017
      51 -40.9372      52 -43.5495      53 -43.1142      54 -40.9372      55 -41.3727
      56 -40.0662      57 -43.9848      58 -39.6304      59 -41.3727      60 -41.8082
      61 -44.8563      62 -44.4203      63 -41.8082      64 -43.5495      65 -74.6619
      66 -74.2262      67 -74.6619      68 -75.1018      69 -75.1018      70 -74.2262
      71 -73.7908      72 -72.0496      73 -73.3555      74 -68.9905      75 -68.9905
      76 -69.4423      77 -69.4423      78 -69.8723      79 -69.8723      80 -70.3077
      81 -70.3077      82 -70.7432      83 -70.7432      84 -71.1787      85 -71.1787
      86 -71.6142      87 -71.6142      88 -72.0496      89 -75.6386      90 -72.4850
      91 -72.4850      92 -72.9203      93 -72.9203      94 -73.3555      95 -73.7908
      96 -75.6386
 
 
 
 E-fermi :  -3.5566     XC(G=0):  -4.2499     alpha+bet : -2.8367

 Fermi energy:        -3.5566132053

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8908      2.00000
      2     -24.7557      2.00000
      3     -24.3231      2.00000
      4     -24.1911      2.00000
      5     -23.8823      2.00000
      6     -23.7514      2.00000
      7     -23.4466      2.00000
      8     -23.3156      2.00000
      9     -23.0111      2.00000
     10     -22.8802      2.00000
     11     -22.5758      2.00000
     12     -22.4449      2.00000
     13     -22.1406      2.00000
     14     -22.0096      2.00000
     15     -21.7053      2.00000
     16     -21.5744      2.00000
     17     -21.2700      2.00000
     18     -21.1390      2.00000
     19     -20.8345      2.00000
     20     -20.7036      2.00000
     21     -20.3991      2.00000
     22     -20.2681      2.00000
     23     -19.9635      2.00000
     24     -19.8326      2.00000
     25     -19.5280      2.00000
     26     -19.3971      2.00000
     27     -19.0926      2.00000
     28     -18.9617      2.00000
     29     -18.6578      2.00000
     30     -18.5279      2.00000
     31     -18.1635      2.00000
     32     -18.0510      2.00000
     33     -16.5575      2.00000
     34     -16.5435      2.00000
     35     -15.8883      2.00000
     36     -15.8637      2.00000
     37     -15.4260      2.00000
     38     -15.3962      2.00000
     39     -14.9878      2.00000
     40     -14.9573      2.00000
     41     -14.5522      2.00000
     42     -14.5216      2.00000
     43     -14.1168      2.00000
     44     -14.0862      2.00000
     45     -13.6816      2.00000
     46     -13.6510      2.00000
     47     -13.2463      2.00000
     48     -13.2157      2.00000
     49     -12.8109      2.00000
     50     -12.7804      2.00000
     51     -12.3756      2.00000
     52     -12.3450      2.00000
     53     -11.9401      2.00000
     54     -11.9095      2.00000
     55     -11.5046      2.00000
     56     -11.4896      2.00000
     57     -11.4740      2.00000
     58     -11.2708      2.00000
     59     -11.1662      2.00000
     60     -11.0690      2.00000
     61     -11.0385      2.00000
     62     -10.8727      2.00000
     63     -10.8410      2.00000
     64     -10.6893      2.00000
     65     -10.6330      2.00000
     66     -10.6022      2.00000
     67     -10.4995      2.00000
     68     -10.4614      2.00000
     69     -10.4189      2.00000
     70     -10.3979      2.00000
     71     -10.2442      2.00000
     72     -10.2319      2.00000
     73     -10.1839      2.00000
     74     -10.1492      2.00000
     75     -10.0182      2.00000
     76      -9.9502      2.00000
     77      -9.8429      2.00000
     78      -9.8365      2.00000
     79      -9.7956      2.00000
     80      -9.7865      2.00000
     81      -9.6022      2.00000
     82      -9.5771      2.00000
     83      -9.5404      2.00000
     84      -9.5119      2.00000
     85      -9.3977      2.00000
     86      -9.3945      2.00000
     87      -9.3593      2.00000
     88      -9.3484      2.00000
     89      -9.1413      2.00000
     90      -9.0763      2.00000
     91      -8.9617      2.00000
     92      -8.9587      2.00000
     93      -8.9239      2.00000
     94      -8.9129      2.00000
     95      -8.7060      2.00000
     96      -8.6410      2.00000
     97      -8.5263      2.00000
     98      -8.5232      2.00000
     99      -8.4886      2.00000
    100      -8.4776      2.00000
    101      -8.2707      2.00000
    102      -8.2057      2.00000
    103      -8.0910      2.00000
    104      -8.0879      2.00000
    105      -8.0533      2.00000
    106      -8.0423      2.00000
    107      -7.8354      2.00000
    108      -7.7704      2.00000
    109      -7.6557      2.00000
    110      -7.6527      2.00000
    111      -7.6180      2.00000
    112      -7.6070      2.00000
    113      -7.4000      2.00000
    114      -7.3350      2.00000
    115      -7.2204      2.00000
    116      -7.2174      2.00000
    117      -7.1827      2.00000
    118      -7.1716      2.00000
    119      -6.9646      2.00000
    120      -6.8996      2.00000
    121      -6.7850      2.00000
    122      -6.7821      2.00000
    123      -6.7473      2.00000
    124      -6.7361      2.00000
    125      -6.5291      2.00000
    126      -6.4640      2.00000
    127      -6.3496      2.00000
    128      -6.3467      2.00000
    129      -6.3118      2.00000
    130      -6.3006      2.00000
    131      -6.0931      2.00000
    132      -6.0271      2.00000
    133      -5.9140      2.00000
    134      -5.9112      2.00000
    135      -5.8763      2.00000
    136      -5.8646      2.00000
    137      -5.6537      2.00000
    138      -5.5767      2.00000
    139      -5.4766      2.00000
    140      -5.4756      2.00000
    141      -5.4407      2.00000
    142      -5.4218      2.00000
    143      -5.2083      2.00000
    144      -5.0512      2.00000
    145      -5.0401      2.00000
    146      -5.0348      2.00000
    147      -5.0049      2.00000
    148      -4.9240      2.00000
    149      -4.7166      2.00000
    150      -4.6046      2.00000
    151      -4.5945      2.00000
    152      -4.5559      2.00000
    153      -4.2935      2.00000
    154      -4.1672      2.00000
    155      -4.1637      2.00000
    156      -4.0207      2.00000
    157      -3.8957      2.00000
    158      -3.7880      2.00000
    159      -3.6694      2.00000
    160      -3.5353      0.09283
    161      -3.5315      0.00333
    162      -3.2524      0.00000
    163      -2.8311      0.00000
    164      -2.5999      0.00000
    165      -2.5620      0.00000
    166      -2.2844      0.00000
    167      -2.1684      0.00000
    168      -2.1570      0.00000
    169      -1.9812      0.00000
    170      -1.8588      0.00000
    171      -1.7201      0.00000
    172      -1.6516      0.00000
    173      -1.5535      0.00000
    174      -1.5370      0.00000
    175      -1.5087      0.00000
    176      -1.2845      0.00000
    177      -1.1704      0.00000
    178      -1.1264      0.00000
    179      -1.1010      0.00000
    180      -1.0389      0.00000
    181      -0.9628      0.00000
    182      -0.8492      0.00000
    183      -0.6656      0.00000
    184      -0.5885      0.00000
    185      -0.5048      0.00000
    186      -0.4770      0.00000
    187      -0.4139      0.00000
    188      -0.2303      0.00000
    189      -0.1515      0.00000
    190      -0.0653      0.00000
    191       0.0214      0.00000
    192       0.0325      0.00000
    193       0.2050      0.00000
    194       0.2839      0.00000
    195       0.3703      0.00000
    196       0.3720      0.00000
    197       0.4567      0.00000
    198       0.6403      0.00000
    199       0.6511      0.00000
    200       0.7192      0.00000
    201       0.7412      0.00000
    202       0.8057      0.00000
    203       0.8921      0.00000
    204       1.0756      0.00000
    205       1.1065      0.00000
    206       1.1545      0.00000
    207       1.2249      0.00000
    208       1.2385      0.00000
    209       1.2410      0.00000
    210       1.3276      0.00000
    211       1.3461      0.00000
    212       1.5110      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8685      2.00000
      2     -24.7590      2.00000
      3     -24.3016      2.00000
      4     -24.1945      2.00000
      5     -23.8611      2.00000
      6     -23.7549      2.00000
      7     -23.4253      2.00000
      8     -23.3192      2.00000
      9     -22.9899      2.00000
     10     -22.8837      2.00000
     11     -22.5546      2.00000
     12     -22.4484      2.00000
     13     -22.1194      2.00000
     14     -22.0132      2.00000
     15     -21.6841      2.00000
     16     -21.5779      2.00000
     17     -21.2487      2.00000
     18     -21.1426      2.00000
     19     -20.8133      2.00000
     20     -20.7071      2.00000
     21     -20.3778      2.00000
     22     -20.2717      2.00000
     23     -19.9423      2.00000
     24     -19.8361      2.00000
     25     -19.5068      2.00000
     26     -19.4006      2.00000
     27     -19.0714      2.00000
     28     -18.9652      2.00000
     29     -18.6368      2.00000
     30     -18.5314      2.00000
     31     -18.1457      2.00000
     32     -18.0544      2.00000
     33     -16.5301      2.00000
     34     -16.5201      2.00000
     35     -15.8631      2.00000
     36     -15.8399      2.00000
     37     -15.4017      2.00000
     38     -15.3742      2.00000
     39     -14.9637      2.00000
     40     -14.9356      2.00000
     41     -14.5281      2.00000
     42     -14.4999      2.00000
     43     -14.0927      2.00000
     44     -14.0646      2.00000
     45     -13.6575      2.00000
     46     -13.6293      2.00000
     47     -13.2222      2.00000
     48     -13.1940      2.00000
     49     -12.7868      2.00000
     50     -12.7587      2.00000
     51     -12.3515      2.00000
     52     -12.3233      2.00000
     53     -11.9160      2.00000
     54     -11.8878      2.00000
     55     -11.4805      2.00000
     56     -11.4625      2.00000
     57     -11.4523      2.00000
     58     -11.3105      2.00000
     59     -11.1175      2.00000
     60     -11.0449      2.00000
     61     -11.0168      2.00000
     62     -10.9773      2.00000
     63     -10.8238      2.00000
     64     -10.7385      2.00000
     65     -10.6090      2.00000
     66     -10.5806      2.00000
     67     -10.5803      2.00000
     68     -10.5247      2.00000
     69     -10.4640      2.00000
     70     -10.4026      2.00000
     71     -10.3020      2.00000
     72     -10.2569      2.00000
     73     -10.1606      2.00000
     74     -10.1289      2.00000
     75     -10.0000      2.00000
     76      -9.9806      2.00000
     77      -9.9500      2.00000
     78      -9.9317      2.00000
     79      -9.8417      2.00000
     80      -9.8132      2.00000
     81      -9.5790      2.00000
     82      -9.5627      2.00000
     83      -9.5315      2.00000
     84      -9.5248      2.00000
     85      -9.5128      2.00000
     86      -9.4841      2.00000
     87      -9.4031      2.00000
     88      -9.3769      2.00000
     89      -9.1272      2.00000
     90      -9.0950      2.00000
     91      -9.0774      2.00000
     92      -9.0480      2.00000
     93      -8.9675      2.00000
     94      -8.9415      2.00000
     95      -8.6919      2.00000
     96      -8.6596      2.00000
     97      -8.6421      2.00000
     98      -8.6125      2.00000
     99      -8.5322      2.00000
    100      -8.5062      2.00000
    101      -8.2566      2.00000
    102      -8.2243      2.00000
    103      -8.2068      2.00000
    104      -8.1772      2.00000
    105      -8.0969      2.00000
    106      -8.0709      2.00000
    107      -7.8213      2.00000
    108      -7.7890      2.00000
    109      -7.7715      2.00000
    110      -7.7420      2.00000
    111      -7.6616      2.00000
    112      -7.6356      2.00000
    113      -7.3859      2.00000
    114      -7.3537      2.00000
    115      -7.3361      2.00000
    116      -7.3067      2.00000
    117      -7.2262      2.00000
    118      -7.2002      2.00000
    119      -6.9505      2.00000
    120      -6.9183      2.00000
    121      -6.9006      2.00000
    122      -6.8713      2.00000
    123      -6.7908      2.00000
    124      -6.7647      2.00000
    125      -6.5150      2.00000
    126      -6.4829      2.00000
    127      -6.4651      2.00000
    128      -6.4359      2.00000
    129      -6.3552      2.00000
    130      -6.3291      2.00000
    131      -6.0795      2.00000
    132      -6.0474      2.00000
    133      -6.0283      2.00000
    134      -6.0004      2.00000
    135      -5.9186      2.00000
    136      -5.8929      2.00000
    137      -5.6435      2.00000
    138      -5.6113      2.00000
    139      -5.5823      2.00000
    140      -5.5648      2.00000
    141      -5.4734      2.00000
    142      -5.4481      2.00000
    143      -5.2045      2.00000
    144      -5.1719      2.00000
    145      -5.1285      2.00000
    146      -5.1143      2.00000
    147      -4.9708      2.00000
    148      -4.9488      2.00000
    149      -4.7261      2.00000
    150      -4.7214      2.00000
    151      -4.6904      2.00000
    152      -4.6347      2.00000
    153      -4.3144      2.00000
    154      -4.2468      2.00000
    155      -4.2407      2.00000
    156      -4.0327      2.00000
    157      -3.9630      2.00000
    158      -3.6751      2.00000
    159      -3.6378      2.00000
    160      -3.5832      2.05231
    161      -3.5832      1.19119
    162      -3.0816      0.00000
    163      -2.9244      0.00000
    164      -2.6829      0.00000
    165      -2.5570      0.00000
    166      -2.3278      0.00000
    167      -2.2276      0.00000
    168      -2.0390      0.00000
    169      -1.9937      0.00000
    170      -1.9220      0.00000
    171      -1.7762      0.00000
    172      -1.5551      0.00000
    173      -1.4857      0.00000
    174      -1.4797      0.00000
    175      -1.3394      0.00000
    176      -1.3335      0.00000
    177      -1.2784      0.00000
    178      -1.1189      0.00000
    179      -1.0907      0.00000
    180      -1.0131      0.00000
    181      -0.9039      0.00000
    182      -0.8434      0.00000
    183      -0.7559      0.00000
    184      -0.6835      0.00000
    185      -0.5751      0.00000
    186      -0.4686      0.00000
    187      -0.4000      0.00000
    188      -0.2482      0.00000
    189      -0.1393      0.00000
    190      -0.1100      0.00000
    191      -0.0334      0.00000
    192       0.0363      0.00000
    193       0.1870      0.00000
    194       0.2961      0.00000
    195       0.3480      0.00000
    196       0.4019      0.00000
    197       0.4717      0.00000
    198       0.6224      0.00000
    199       0.6909      0.00000
    200       0.7314      0.00000
    201       0.8373      0.00000
    202       0.9070      0.00000
    203       0.9884      0.00000
    204       1.0578      0.00000
    205       1.1004      0.00000
    206       1.1667      0.00000
    207       1.2578      0.00000
    208       1.2727      0.00000
    209       1.3423      0.00000
    210       1.4757      0.00000
    211       1.4932      0.00000
    212       1.5576      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8192      2.00000
      2     -24.7772      2.00000
      3     -24.2538      2.00000
      4     -24.2128      2.00000
      5     -23.8139      2.00000
      6     -23.7732      2.00000
      7     -23.3782      2.00000
      8     -23.3375      2.00000
      9     -22.9428      2.00000
     10     -22.9021      2.00000
     11     -22.5075      2.00000
     12     -22.4668      2.00000
     13     -22.0722      2.00000
     14     -22.0315      2.00000
     15     -21.6370      2.00000
     16     -21.5962      2.00000
     17     -21.2016      2.00000
     18     -21.1609      2.00000
     19     -20.7662      2.00000
     20     -20.7255      2.00000
     21     -20.3307      2.00000
     22     -20.2900      2.00000
     23     -19.8952      2.00000
     24     -19.8545      2.00000
     25     -19.4597      2.00000
     26     -19.4190      2.00000
     27     -19.0243      2.00000
     28     -18.9836      2.00000
     29     -18.5901      2.00000
     30     -18.5497      2.00000
     31     -18.1059      2.00000
     32     -18.0710      2.00000
     33     -16.4848      2.00000
     34     -16.4819      2.00000
     35     -15.8167      2.00000
     36     -15.8057      2.00000
     37     -15.3563      2.00000
     38     -15.3435      2.00000
     39     -14.9184      2.00000
     40     -14.9054      2.00000
     41     -14.4828      2.00000
     42     -14.4698      2.00000
     43     -14.0475      2.00000
     44     -14.0344      2.00000
     45     -13.6122      2.00000
     46     -13.5992      2.00000
     47     -13.1769      2.00000
     48     -13.1639      2.00000
     49     -12.7416      2.00000
     50     -12.7286      2.00000
     51     -12.3062      2.00000
     52     -12.2932      2.00000
     53     -11.8707      2.00000
     54     -11.8577      2.00000
     55     -11.4539      2.00000
     56     -11.4352      2.00000
     57     -11.4222      2.00000
     58     -11.4076      2.00000
     59     -11.0495      2.00000
     60     -11.0005      2.00000
     61     -10.9997      2.00000
     62     -10.9867      2.00000
     63     -10.9398      2.00000
     64     -10.7728      2.00000
     65     -10.7603      2.00000
     66     -10.6908      2.00000
     67     -10.5638      2.00000
     68     -10.5507      2.00000
     69     -10.4426      2.00000
     70     -10.3861      2.00000
     71     -10.3461      2.00000
     72     -10.2630      2.00000
     73     -10.1914      2.00000
     74     -10.1699      2.00000
     75     -10.1160      2.00000
     76     -10.1015      2.00000
     77      -9.9726      2.00000
     78      -9.9236      2.00000
     79      -9.8830      2.00000
     80      -9.8192      2.00000
     81      -9.7398      2.00000
     82      -9.7210      2.00000
     83      -9.5329      2.00000
     84      -9.5317      2.00000
     85      -9.5083      2.00000
     86      -9.4855      2.00000
     87      -9.4449      2.00000
     88      -9.3832      2.00000
     89      -9.3031      2.00000
     90      -9.2843      2.00000
     91      -9.0972      2.00000
     92      -9.0499      2.00000
     93      -9.0094      2.00000
     94      -8.9478      2.00000
     95      -8.8676      2.00000
     96      -8.8489      2.00000
     97      -8.6619      2.00000
     98      -8.6146      2.00000
     99      -8.5740      2.00000
    100      -8.5125      2.00000
    101      -8.4323      2.00000
    102      -8.4136      2.00000
    103      -8.2266      2.00000
    104      -8.1793      2.00000
    105      -8.1388      2.00000
    106      -8.0772      2.00000
    107      -7.9970      2.00000
    108      -7.9783      2.00000
    109      -7.7913      2.00000
    110      -7.7441      2.00000
    111      -7.7034      2.00000
    112      -7.6419      2.00000
    113      -7.5617      2.00000
    114      -7.5430      2.00000
    115      -7.3560      2.00000
    116      -7.3087      2.00000
    117      -7.2681      2.00000
    118      -7.2065      2.00000
    119      -7.1264      2.00000
    120      -7.1076      2.00000
    121      -6.9206      2.00000
    122      -6.8733      2.00000
    123      -6.8326      2.00000
    124      -6.7710      2.00000
    125      -6.6909      2.00000
    126      -6.6722      2.00000
    127      -6.4851      2.00000
    128      -6.4378      2.00000
    129      -6.3971      2.00000
    130      -6.3352      2.00000
    131      -6.2554      2.00000
    132      -6.2366      2.00000
    133      -6.0495      2.00000
    134      -6.0023      2.00000
    135      -5.9609      2.00000
    136      -5.8968      2.00000
    137      -5.8194      2.00000
    138      -5.8001      2.00000
    139      -5.6129      2.00000
    140      -5.5666      2.00000
    141      -5.5186      2.00000
    142      -5.4379      2.00000
    143      -5.3809      2.00000
    144      -5.3543      2.00000
    145      -5.1722      2.00000
    146      -5.1288      2.00000
    147      -5.0527      2.00000
    148      -4.9410      2.00000
    149      -4.8964      2.00000
    150      -4.8545      2.00000
    151      -4.6951      2.00000
    152      -4.6620      2.00000
    153      -4.5488      2.00000
    154      -4.4758      2.00000
    155      -4.1502      2.00000
    156      -4.0867      2.00000
    157      -3.9815      2.00000
    158      -3.8021      2.00000
    159      -3.6919      2.00000
    160      -3.6904      2.04991
    161      -3.3823     -0.07671
    162      -3.2223      0.00000
    163      -2.9618      0.00000
    164      -2.8540      0.00000
    165      -2.4380      0.00000
    166      -2.3063      0.00000
    167      -2.2870      0.00000
    168      -2.1469      0.00000
    169      -1.9267      0.00000
    170      -1.8023      0.00000
    171      -1.7095      0.00000
    172      -1.6451      0.00000
    173      -1.6433      0.00000
    174      -1.4657      0.00000
    175      -1.3537      0.00000
    176      -1.2403      0.00000
    177      -1.1895      0.00000
    178      -1.0312      0.00000
    179      -0.9536      0.00000
    180      -0.9180      0.00000
    181      -0.8001      0.00000
    182      -0.7501      0.00000
    183      -0.5957      0.00000
    184      -0.4826      0.00000
    185      -0.4195      0.00000
    186      -0.3642      0.00000
    187      -0.3142      0.00000
    188      -0.2489      0.00000
    189      -0.1604      0.00000
    190      -0.0474      0.00000
    191       0.0712      0.00000
    192       0.1212      0.00000
    193       0.1756      0.00000
    194       0.2749      0.00000
    195       0.3461      0.00000
    196       0.3879      0.00000
    197       0.5065      0.00000
    198       0.5245      0.00000
    199       0.5565      0.00000
    200       0.7102      0.00000
    201       0.8233      0.00000
    202       0.9418      0.00000
    203       0.9919      0.00000
    204       1.0081      0.00000
    205       1.1456      0.00000
    206       1.2587      0.00000
    207       1.3772      0.00000
    208       1.3857      0.00000
    209       1.4273      0.00000
    210       1.5222      0.00000
    211       1.5476      0.00000
    212       1.5810      0.00000

 k-point     4 :       0.0000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -24.8782      2.00000
      2     -24.7689      2.00000
      3     -24.3108      2.00000
      4     -24.2040      2.00000
      5     -23.8701      2.00000
      6     -23.7642      2.00000
      7     -23.4343      2.00000
      8     -23.3284      2.00000
      9     -22.9989      2.00000
     10     -22.8930      2.00000
     11     -22.5636      2.00000
     12     -22.4577      2.00000
     13     -22.1284      2.00000
     14     -22.0224      2.00000
     15     -21.6931      2.00000
     16     -21.5872      2.00000
     17     -21.2577      2.00000
     18     -21.1518      2.00000
     19     -20.8223      2.00000
     20     -20.7164      2.00000
     21     -20.3869      2.00000
     22     -20.2809      2.00000
     23     -19.9513      2.00000
     24     -19.8454      2.00000
     25     -19.5158      2.00000
     26     -19.4099      2.00000
     27     -19.0804      2.00000
     28     -18.9745      2.00000
     29     -18.6457      2.00000
     30     -18.5406      2.00000
     31     -18.1530      2.00000
     32     -18.0619      2.00000
     33     -16.5527      2.00000
     34     -16.5414      2.00000
     35     -15.8839      2.00000
     36     -15.8636      2.00000
     37     -15.4222      2.00000
     38     -15.3979      2.00000
     39     -14.9840      2.00000
     40     -14.9592      2.00000
     41     -14.5484      2.00000
     42     -14.5235      2.00000
     43     -14.1131      2.00000
     44     -14.0882      2.00000
     45     -13.6778      2.00000
     46     -13.6529      2.00000
     47     -13.2425      2.00000
     48     -13.2176      2.00000
     49     -12.8072      2.00000
     50     -12.7823      2.00000
     51     -12.3718      2.00000
     52     -12.3469      2.00000
     53     -11.9363      2.00000
     54     -11.9114      2.00000
     55     -11.5235      2.00000
     56     -11.5008      2.00000
     57     -11.4759      2.00000
     58     -11.3235      2.00000
     59     -11.0673      2.00000
     60     -11.0653      2.00000
     61     -11.0404      2.00000
     62     -10.8689      2.00000
     63     -10.8038      2.00000
     64     -10.7298      2.00000
     65     -10.6293      2.00000
     66     -10.6043      2.00000
     67     -10.5065      2.00000
     68     -10.4626      2.00000
     69     -10.4571      2.00000
     70     -10.3586      2.00000
     71     -10.2517      2.00000
     72     -10.2081      2.00000
     73     -10.1806      2.00000
     74     -10.1524      2.00000
     75      -9.9991      2.00000
     76      -9.9054      2.00000
     77      -9.8985      2.00000
     78      -9.8786      2.00000
     79      -9.8070      2.00000
     80      -9.7601      2.00000
     81      -9.5981      2.00000
     82      -9.5609      2.00000
     83      -9.5480      2.00000
     84      -9.4598      2.00000
     85      -9.4577      2.00000
     86      -9.4359      2.00000
     87      -9.3701      2.00000
     88      -9.3238      2.00000
     89      -9.1253      2.00000
     90      -9.0242      2.00000
     91      -9.0215      2.00000
     92      -9.0000      2.00000
     93      -8.9347      2.00000
     94      -8.8884      2.00000
     95      -8.6900      2.00000
     96      -8.5889      2.00000
     97      -8.5861      2.00000
     98      -8.5646      2.00000
     99      -8.4994      2.00000
    100      -8.4531      2.00000
    101      -8.2547      2.00000
    102      -8.1536      2.00000
    103      -8.1508      2.00000
    104      -8.1293      2.00000
    105      -8.0641      2.00000
    106      -8.0178      2.00000
    107      -7.8194      2.00000
    108      -7.7183      2.00000
    109      -7.7155      2.00000
    110      -7.6940      2.00000
    111      -7.6287      2.00000
    112      -7.5825      2.00000
    113      -7.3840      2.00000
    114      -7.2829      2.00000
    115      -7.2802      2.00000
    116      -7.2587      2.00000
    117      -7.1933      2.00000
    118      -7.1472      2.00000
    119      -6.9486      2.00000
    120      -6.8475      2.00000
    121      -6.8449      2.00000
    122      -6.8234      2.00000
    123      -6.7579      2.00000
    124      -6.7118      2.00000
    125      -6.5130      2.00000
    126      -6.4118      2.00000
    127      -6.4094      2.00000
    128      -6.3880      2.00000
    129      -6.3223      2.00000
    130      -6.2763      2.00000
    131      -6.0766      2.00000
    132      -5.9745      2.00000
    133      -5.9738      2.00000
    134      -5.9525      2.00000
    135      -5.8859      2.00000
    136      -5.8408      2.00000
    137      -5.6338      2.00000
    138      -5.5371      2.00000
    139      -5.5234      2.00000
    140      -5.5170      2.00000
    141      -5.4396      2.00000
    142      -5.4052      2.00000
    143      -5.1785      2.00000
    144      -5.0967      2.00000
    145      -5.0815      2.00000
    146      -5.0016      2.00000
    147      -4.9694      2.00000
    148      -4.9330      2.00000
    149      -4.6872      2.00000
    150      -4.6541      2.00000
    151      -4.6459      2.00000
    152      -4.5211      2.00000
    153      -4.2456      2.00000
    154      -4.2306      2.00000
    155      -4.2042      2.00000
    156      -4.0220      2.00000
    157      -3.8635      2.00000
    158      -3.6721      2.00000
    159      -3.6697      2.00000
    160      -3.5722      1.92476
    161      -3.5625      0.55237
    162      -3.2163      0.00000
    163      -2.6777      0.00000
    164      -2.5524      0.00000
    165      -2.4619      0.00000
    166      -2.2992      0.00000
    167      -2.1539      0.00000
    168      -2.0437      0.00000
    169      -1.9271      0.00000
    170      -1.7182      0.00000
    171      -1.6058      0.00000
    172      -1.5807      0.00000
    173      -1.5561      0.00000
    174      -1.5232      0.00000
    175      -1.4796      0.00000
    176      -1.3735      0.00000
    177      -1.1702      0.00000
    178      -1.0759      0.00000
    179      -1.0434      0.00000
    180      -1.0092      0.00000
    181      -0.9785      0.00000
    182      -0.7349      0.00000
    183      -0.6288      0.00000
    184      -0.6079      0.00000
    185      -0.5332      0.00000
    186      -0.4139      0.00000
    187      -0.2996      0.00000
    188      -0.1923      0.00000
    189      -0.1726      0.00000
    190      -0.0968      0.00000
    191       0.0188      0.00000
    192       0.0386      0.00000
    193       0.1357      0.00000
    194       0.2431      0.00000
    195       0.2626      0.00000
    196       0.3394      0.00000
    197       0.4934      0.00000
    198       0.5436      0.00000
    199       0.5710      0.00000
    200       0.6784      0.00000
    201       0.6979      0.00000
    202       0.7642      0.00000
    203       0.7747      0.00000
    204       0.8283      0.00000
    205       0.9842      0.00000
    206       1.0064      0.00000
    207       1.1137      0.00000
    208       1.1332      0.00000
    209       1.1891      0.00000
    210       1.2101      0.00000
    211       1.2846      0.00000
    212       1.4422      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -24.8582      2.00000
      2     -24.7696      2.00000
      3     -24.2915      2.00000
      4     -24.2049      2.00000
      5     -23.8511      2.00000
      6     -23.7652      2.00000
      7     -23.4154      2.00000
      8     -23.3295      2.00000
      9     -22.9799      2.00000
     10     -22.8940      2.00000
     11     -22.5446      2.00000
     12     -22.4587      2.00000
     13     -22.1094      2.00000
     14     -22.0235      2.00000
     15     -21.6741      2.00000
     16     -21.5882      2.00000
     17     -21.2388      2.00000
     18     -21.1529      2.00000
     19     -20.8033      2.00000
     20     -20.7175      2.00000
     21     -20.3679      2.00000
     22     -20.2820      2.00000
     23     -19.9323      2.00000
     24     -19.8464      2.00000
     25     -19.4968      2.00000
     26     -19.4109      2.00000
     27     -19.0614      2.00000
     28     -18.9755      2.00000
     29     -18.6269      2.00000
     30     -18.5417      2.00000
     31     -18.1371      2.00000
     32     -18.0633      2.00000
     33     -16.5281      2.00000
     34     -16.5199      2.00000
     35     -15.8600      2.00000
     36     -15.8413      2.00000
     37     -15.3986      2.00000
     38     -15.3763      2.00000
     39     -14.9606      2.00000
     40     -14.9377      2.00000
     41     -14.5249      2.00000
     42     -14.5020      2.00000
     43     -14.0896      2.00000
     44     -14.0667      2.00000
     45     -13.6543      2.00000
     46     -13.6314      2.00000
     47     -13.2191      2.00000
     48     -13.1962      2.00000
     49     -12.7837      2.00000
     50     -12.7608      2.00000
     51     -12.3483      2.00000
     52     -12.3254      2.00000
     53     -11.9129      2.00000
     54     -11.8900      2.00000
     55     -11.4774      2.00000
     56     -11.4723      2.00000
     57     -11.4544      2.00000
     58     -11.3500      2.00000
     59     -11.1385      2.00000
     60     -11.0418      2.00000
     61     -11.0189      2.00000
     62     -10.8710      2.00000
     63     -10.8061      2.00000
     64     -10.8010      2.00000
     65     -10.6664      2.00000
     66     -10.6059      2.00000
     67     -10.5828      2.00000
     68     -10.4859      2.00000
     69     -10.4691      2.00000
     70     -10.3637      2.00000
     71     -10.2826      2.00000
     72     -10.2267      2.00000
     73     -10.1573      2.00000
     74     -10.1315      2.00000
     75     -10.1140      2.00000
     76     -10.0110      2.00000
     77      -9.9206      2.00000
     78      -9.8686      2.00000
     79      -9.8336      2.00000
     80      -9.7695      2.00000
     81      -9.6638      2.00000
     82      -9.5742      2.00000
     83      -9.5709      2.00000
     84      -9.5300      2.00000
     85      -9.4846      2.00000
     86      -9.4243      2.00000
     87      -9.3951      2.00000
     88      -9.3321      2.00000
     89      -9.2272      2.00000
     90      -9.1351      2.00000
     91      -9.0492      2.00000
     92      -8.9884      2.00000
     93      -8.9595      2.00000
     94      -8.8966      2.00000
     95      -8.7917      2.00000
     96      -8.6998      2.00000
     97      -8.6139      2.00000
     98      -8.5530      2.00000
     99      -8.5242      2.00000
    100      -8.4613      2.00000
    101      -8.3564      2.00000
    102      -8.2645      2.00000
    103      -8.1786      2.00000
    104      -8.1177      2.00000
    105      -8.0889      2.00000
    106      -8.0261      2.00000
    107      -7.9211      2.00000
    108      -7.8292      2.00000
    109      -7.7433      2.00000
    110      -7.6824      2.00000
    111      -7.6536      2.00000
    112      -7.5908      2.00000
    113      -7.4858      2.00000
    114      -7.3939      2.00000
    115      -7.3079      2.00000
    116      -7.2471      2.00000
    117      -7.2182      2.00000
    118      -7.1554      2.00000
    119      -7.0505      2.00000
    120      -6.9585      2.00000
    121      -6.8724      2.00000
    122      -6.8117      2.00000
    123      -6.7828      2.00000
    124      -6.7200      2.00000
    125      -6.6151      2.00000
    126      -6.5230      2.00000
    127      -6.4367      2.00000
    128      -6.3762      2.00000
    129      -6.3473      2.00000
    130      -6.2845      2.00000
    131      -6.1796      2.00000
    132      -6.0875      2.00000
    133      -5.9992      2.00000
    134      -5.9405      2.00000
    135      -5.9111      2.00000
    136      -5.8486      2.00000
    137      -5.7436      2.00000
    138      -5.6517      2.00000
    139      -5.5454      2.00000
    140      -5.5025      2.00000
    141      -5.4676      2.00000
    142      -5.4104      2.00000
    143      -5.3045      2.00000
    144      -5.2125      2.00000
    145      -5.0623      2.00000
    146      -5.0360      2.00000
    147      -4.9774      2.00000
    148      -4.9514      2.00000
    149      -4.8469      2.00000
    150      -4.7267      2.00000
    151      -4.6241      2.00000
    152      -4.5344      2.00000
    153      -4.4449      2.00000
    154      -4.2454      2.00000
    155      -4.1852      2.00000
    156      -4.0605      2.00000
    157      -3.8993      2.00000
    158      -3.7024      2.00000
    159      -3.6704      2.00000
    160      -3.5467      1.19225
    161      -3.5175     -0.03802
    162      -3.0785      0.00000
    163      -2.9190      0.00000
    164      -2.7254      0.00000
    165      -2.5027      0.00000
    166      -2.3034      0.00000
    167      -2.0811      0.00000
    168      -2.0690      0.00000
    169      -2.0296      0.00000
    170      -1.9537      0.00000
    171      -1.6361      0.00000
    172      -1.5900      0.00000
    173      -1.5573      0.00000
    174      -1.3640      0.00000
    175      -1.3439      0.00000
    176      -1.2123      0.00000
    177      -1.1967      0.00000
    178      -1.1538      0.00000
    179      -1.1468      0.00000
    180      -1.1079      0.00000
    181      -0.8395      0.00000
    182      -0.7606      0.00000
    183      -0.7176      0.00000
    184      -0.6717      0.00000
    185      -0.6362      0.00000
    186      -0.3946      0.00000
    187      -0.3252      0.00000
    188      -0.2823      0.00000
    189      -0.2363      0.00000
    190      -0.0431      0.00000
    191       0.0423      0.00000
    192       0.1100      0.00000
    193       0.1529      0.00000
    194       0.1990      0.00000
    195       0.3271      0.00000
    196       0.4044      0.00000
    197       0.4779      0.00000
    198       0.5453      0.00000
    199       0.5883      0.00000
    200       0.6343      0.00000
    201       0.8483      0.00000
    202       0.9131      0.00000
    203       0.9138      0.00000
    204       0.9807      0.00000
    205       1.0237      0.00000
    206       1.0696      0.00000
    207       1.1597      0.00000
    208       1.1929      0.00000
    209       1.2445      0.00000
    210       1.3485      0.00000
    211       1.4161      0.00000
    212       1.4591      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -24.8151      2.00000
      2     -24.7811      2.00000
      3     -24.2499      2.00000
      4     -24.2167      2.00000
      5     -23.8100      2.00000
      6     -23.7771      2.00000
      7     -23.3743      2.00000
      8     -23.3413      2.00000
      9     -22.9389      2.00000
     10     -22.9059      2.00000
     11     -22.5036      2.00000
     12     -22.4706      2.00000
     13     -22.0683      2.00000
     14     -22.0354      2.00000
     15     -21.6330      2.00000
     16     -21.6001      2.00000
     17     -21.1977      2.00000
     18     -21.1647      2.00000
     19     -20.7623      2.00000
     20     -20.7293      2.00000
     21     -20.3268      2.00000
     22     -20.2939      2.00000
     23     -19.8913      2.00000
     24     -19.8583      2.00000
     25     -19.4557      2.00000
     26     -19.4228      2.00000
     27     -19.0203      2.00000
     28     -18.9874      2.00000
     29     -18.5863      2.00000
     30     -18.5536      2.00000
     31     -18.1026      2.00000
     32     -18.0743      2.00000
     33     -16.4874      2.00000
     34     -16.4849      2.00000
     35     -15.8170      2.00000
     36     -15.8083      2.00000
     37     -15.3554      2.00000
     38     -15.3451      2.00000
     39     -14.9173      2.00000
     40     -14.9068      2.00000
     41     -14.4817      2.00000
     42     -14.4711      2.00000
     43     -14.0464      2.00000
     44     -14.0358      2.00000
     45     -13.6111      2.00000
     46     -13.6005      2.00000
     47     -13.1758      2.00000
     48     -13.1653      2.00000
     49     -12.7405      2.00000
     50     -12.7299      2.00000
     51     -12.3051      2.00000
     52     -12.2945      2.00000
     53     -11.8696      2.00000
     54     -11.8591      2.00000
     55     -11.4341      2.00000
     56     -11.4289      2.00000
     57     -11.4235      2.00000
     58     -11.4187      2.00000
     59     -11.2269      2.00000
     60     -11.0637      2.00000
     61     -10.9986      2.00000
     62     -10.9880      2.00000
     63     -10.8247      2.00000
     64     -10.7542      2.00000
     65     -10.7184      2.00000
     66     -10.6051      2.00000
     67     -10.5963      2.00000
     68     -10.5627      2.00000
     69     -10.5520      2.00000
     70     -10.4599      2.00000
     71     -10.2939      2.00000
     72     -10.2546      2.00000
     73     -10.1531      2.00000
     74     -10.1217      2.00000
     75     -10.1139      2.00000
     76     -10.1021      2.00000
     77     -10.0403      2.00000
     78      -9.9639      2.00000
     79      -9.8458      2.00000
     80      -9.8096      2.00000
     81      -9.6990      2.00000
     82      -9.6808      2.00000
     83      -9.5963      2.00000
     84      -9.5271      2.00000
     85      -9.5180      2.00000
     86      -9.5078      2.00000
     87      -9.4092      2.00000
     88      -9.3733      2.00000
     89      -9.2620      2.00000
     90      -9.2450      2.00000
     91      -9.1603      2.00000
     92      -9.0819      2.00000
     93      -8.9738      2.00000
     94      -8.9379      2.00000
     95      -8.8265      2.00000
     96      -8.8096      2.00000
     97      -8.7250      2.00000
     98      -8.6465      2.00000
     99      -8.5385      2.00000
    100      -8.5026      2.00000
    101      -8.3912      2.00000
    102      -8.3743      2.00000
    103      -8.2897      2.00000
    104      -8.2112      2.00000
    105      -8.1032      2.00000
    106      -8.0673      2.00000
    107      -7.9560      2.00000
    108      -7.9390      2.00000
    109      -7.8544      2.00000
    110      -7.7759      2.00000
    111      -7.6679      2.00000
    112      -7.6320      2.00000
    113      -7.5207      2.00000
    114      -7.5037      2.00000
    115      -7.4190      2.00000
    116      -7.3406      2.00000
    117      -7.2325      2.00000
    118      -7.1966      2.00000
    119      -7.0853      2.00000
    120      -7.0683      2.00000
    121      -6.9836      2.00000
    122      -6.9052      2.00000
    123      -6.7970      2.00000
    124      -6.7611      2.00000
    125      -6.6499      2.00000
    126      -6.6328      2.00000
    127      -6.5482      2.00000
    128      -6.4698      2.00000
    129      -6.3614      2.00000
    130      -6.3255      2.00000
    131      -6.2144      2.00000
    132      -6.1972      2.00000
    133      -6.1126      2.00000
    134      -6.0342      2.00000
    135      -5.9241      2.00000
    136      -5.8885      2.00000
    137      -5.7787      2.00000
    138      -5.7608      2.00000
    139      -5.6759      2.00000
    140      -5.5982      2.00000
    141      -5.4727      2.00000
    142      -5.4384      2.00000
    143      -5.3416      2.00000
    144      -5.3167      2.00000
    145      -5.2323      2.00000
    146      -5.1593      2.00000
    147      -4.9709      2.00000
    148      -4.9310      2.00000
    149      -4.8941      2.00000
    150      -4.8067      2.00000
    151      -4.7601      2.00000
    152      -4.6958      2.00000
    153      -4.4591      2.00000
    154      -4.3229      2.00000
    155      -4.2479      2.00000
    156      -4.1631      2.00000
    157      -3.8737      2.00000
    158      -3.7918      2.00000
    159      -3.6744      2.00000
    160      -3.6342      2.07204
    161      -3.4654     -0.09816
    162      -3.3177      0.00000
    163      -2.9528      0.00000
    164      -2.8705      0.00000
    165      -2.5730      0.00000
    166      -2.4248      0.00000
    167      -2.2700      0.00000
    168      -2.1782      0.00000
    169      -2.0263      0.00000
    170      -1.8417      0.00000
    171      -1.7793      0.00000
    172      -1.6495      0.00000
    173      -1.5780      0.00000
    174      -1.4846      0.00000
    175      -1.3662      0.00000
    176      -1.3120      0.00000
    177      -1.1671      0.00000
    178      -1.0793      0.00000
    179      -0.9338      0.00000
    180      -0.9182      0.00000
    181      -0.8757      0.00000
    182      -0.7175      0.00000
    183      -0.6427      0.00000
    184      -0.4810      0.00000
    185      -0.4400      0.00000
    186      -0.2951      0.00000
    187      -0.2797      0.00000
    188      -0.2072      0.00000
    189      -0.1197      0.00000
    190      -0.0453      0.00000
    191      -0.0046      0.00000
    192       0.1560      0.00000
    193       0.2281      0.00000
    194       0.2872      0.00000
    195       0.3900      0.00000
    196       0.4186      0.00000
    197       0.4307      0.00000
    198       0.5914      0.00000
    199       0.6634      0.00000
    200       0.6761      0.00000
    201       0.8255      0.00000
    202       0.8661      0.00000
    203       1.0268      0.00000
    204       1.0988      0.00000
    205       1.1841      0.00000
    206       1.2609      0.00000
    207       1.3009      0.00000
    208       1.3015      0.00000
    209       1.4622      0.00000
    210       1.5342      0.00000
    211       1.5923      0.00000
    212       1.6330      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.8448      2.00000
      2     -24.8031      2.00000
      3     -24.2782      2.00000
      4     -24.2374      2.00000
      5     -23.8378      2.00000
      6     -23.7974      2.00000
      7     -23.4021      2.00000
      8     -23.3616      2.00000
      9     -22.9667      2.00000
     10     -22.9262      2.00000
     11     -22.5314      2.00000
     12     -22.4909      2.00000
     13     -22.0961      2.00000
     14     -22.0556      2.00000
     15     -21.6608      2.00000
     16     -21.6204      2.00000
     17     -21.2255      2.00000
     18     -21.1850      2.00000
     19     -20.7901      2.00000
     20     -20.7496      2.00000
     21     -20.3546      2.00000
     22     -20.3141      2.00000
     23     -19.9191      2.00000
     24     -19.8786      2.00000
     25     -19.4835      2.00000
     26     -19.4431      2.00000
     27     -19.0481      2.00000
     28     -19.0077      2.00000
     29     -18.6137      2.00000
     30     -18.5736      2.00000
     31     -18.1252      2.00000
     32     -18.0905      2.00000
     33     -16.5437      2.00000
     34     -16.5394      2.00000
     35     -15.8740      2.00000
     36     -15.8661      2.00000
     37     -15.4130      2.00000
     38     -15.4036      2.00000
     39     -14.9749      2.00000
     40     -14.9653      2.00000
     41     -14.5393      2.00000
     42     -14.5297      2.00000
     43     -14.1040      2.00000
     44     -14.0944      2.00000
     45     -13.6687      2.00000
     46     -13.6591      2.00000
     47     -13.2334      2.00000
     48     -13.2238      2.00000
     49     -12.7981      2.00000
     50     -12.7885      2.00000
     51     -12.3627      2.00000
     52     -12.3531      2.00000
     53     -11.9272      2.00000
     54     -11.9176      2.00000
     55     -11.5201      2.00000
     56     -11.4917      2.00000
     57     -11.4821      2.00000
     58     -11.4355      2.00000
     59     -11.0562      2.00000
     60     -11.0466      2.00000
     61     -10.9280      2.00000
     62     -10.8250      2.00000
     63     -10.7876      2.00000
     64     -10.7034      2.00000
     65     -10.6303      2.00000
     66     -10.6203      2.00000
     67     -10.6106      2.00000
     68     -10.5733      2.00000
     69     -10.3743      2.00000
     70     -10.3039      2.00000
     71     -10.2449      2.00000
     72     -10.1718      2.00000
     73     -10.1610      2.00000
     74     -10.1109      2.00000
     75     -10.0648      2.00000
     76      -9.9853      2.00000
     77      -9.9180      2.00000
     78      -9.8555      2.00000
     79      -9.7934      2.00000
     80      -9.6645      2.00000
     81      -9.6145      2.00000
     82      -9.5857      2.00000
     83      -9.5665      2.00000
     84      -9.5408      2.00000
     85      -9.4802      2.00000
     86      -9.4191      2.00000
     87      -9.3565      2.00000
     88      -9.2283      2.00000
     89      -9.1779      2.00000
     90      -9.1049      2.00000
     91      -9.0447      2.00000
     92      -8.9837      2.00000
     93      -8.9211      2.00000
     94      -8.7929      2.00000
     95      -8.7424      2.00000
     96      -8.6694      2.00000
     97      -8.6094      2.00000
     98      -8.5484      2.00000
     99      -8.4858      2.00000
    100      -8.3576      2.00000
    101      -8.3071      2.00000
    102      -8.2341      2.00000
    103      -8.1741      2.00000
    104      -8.1131      2.00000
    105      -8.0505      2.00000
    106      -7.9223      2.00000
    107      -7.8719      2.00000
    108      -7.7989      2.00000
    109      -7.7387      2.00000
    110      -7.6778      2.00000
    111      -7.6152      2.00000
    112      -7.4871      2.00000
    113      -7.4366      2.00000
    114      -7.3636      2.00000
    115      -7.3033      2.00000
    116      -7.2423      2.00000
    117      -7.1798      2.00000
    118      -7.0517      2.00000
    119      -7.0012      2.00000
    120      -6.9282      2.00000
    121      -6.8679      2.00000
    122      -6.8069      2.00000
    123      -6.7444      2.00000
    124      -6.6163      2.00000
    125      -6.5658      2.00000
    126      -6.4928      2.00000
    127      -6.4322      2.00000
    128      -6.3712      2.00000
    129      -6.3088      2.00000
    130      -6.1808      2.00000
    131      -6.1302      2.00000
    132      -6.0574      2.00000
    133      -5.9943      2.00000
    134      -5.9338      2.00000
    135      -5.8719      2.00000
    136      -5.7453      2.00000
    137      -5.6938      2.00000
    138      -5.6218      2.00000
    139      -5.5421      2.00000
    140      -5.4808      2.00000
    141      -5.4264      2.00000
    142      -5.3098      2.00000
    143      -5.2536      2.00000
    144      -5.1863      2.00000
    145      -5.0595      2.00000
    146      -4.9633      2.00000
    147      -4.9254      2.00000
    148      -4.8740      2.00000
    149      -4.8004      2.00000
    150      -4.7507      2.00000
    151      -4.5688      2.00000
    152      -4.4277      2.00000
    153      -4.3878      2.00000
    154      -4.3068      2.00000
    155      -4.1403      2.00000
    156      -4.0527      2.00000
    157      -3.7771      2.00000
    158      -3.6660      2.00000
    159      -3.6620      2.00000
    160      -3.6244      2.11351
    161      -3.4006     -0.01977
    162      -3.2042      0.00000
    163      -2.4469      0.00000
    164      -2.3514      0.00000
    165      -2.3466      0.00000
    166      -2.2379      0.00000
    167      -2.2008      0.00000
    168      -1.8680      0.00000
    169      -1.7982      0.00000
    170      -1.7835      0.00000
    171      -1.6656      0.00000
    172      -1.5461      0.00000
    173      -1.3452      0.00000
    174      -1.3388      0.00000
    175      -1.3156      0.00000
    176      -1.1841      0.00000
    177      -1.1439      0.00000
    178      -1.1014      0.00000
    179      -0.9084      0.00000
    180      -0.9013      0.00000
    181      -0.7430      0.00000
    182      -0.7294      0.00000
    183      -0.6771      0.00000
    184      -0.6613      0.00000
    185      -0.4730      0.00000
    186      -0.4658      0.00000
    187      -0.4635      0.00000
    188      -0.3072      0.00000
    189      -0.2263      0.00000
    190      -0.1843      0.00000
    191      -0.0754      0.00000
    192      -0.0377      0.00000
    193      -0.0305      0.00000
    194       0.1281      0.00000
    195       0.2090      0.00000
    196       0.3363      0.00000
    197       0.3976      0.00000
    198       0.4048      0.00000
    199       0.4117      0.00000
    200       0.5634      0.00000
    201       0.6397      0.00000
    202       0.6443      0.00000
    203       0.7431      0.00000
    204       0.8329      0.00000
    205       0.8401      0.00000
    206       0.9987      0.00000
    207       1.0201      0.00000
    208       1.0322      0.00000
    209       1.0797      0.00000
    210       1.2260      0.00000
    211       1.2753      0.00000
    212       1.2969      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.8310      2.00000
      2     -24.7972      2.00000
      3     -24.2650      2.00000
      4     -24.2319      2.00000
      5     -23.8248      2.00000
      6     -23.7920      2.00000
      7     -23.3891      2.00000
      8     -23.3563      2.00000
      9     -22.9537      2.00000
     10     -22.9208      2.00000
     11     -22.5184      2.00000
     12     -22.4855      2.00000
     13     -22.0831      2.00000
     14     -22.0503      2.00000
     15     -21.6478      2.00000
     16     -21.6150      2.00000
     17     -21.2125      2.00000
     18     -21.1797      2.00000
     19     -20.7771      2.00000
     20     -20.7443      2.00000
     21     -20.3416      2.00000
     22     -20.3088      2.00000
     23     -19.9061      2.00000
     24     -19.8732      2.00000
     25     -19.4705      2.00000
     26     -19.4377      2.00000
     27     -19.0351      2.00000
     28     -19.0023      2.00000
     29     -18.6008      2.00000
     30     -18.5683      2.00000
     31     -18.1145      2.00000
     32     -18.0864      2.00000
     33     -16.5239      2.00000
     34     -16.5207      2.00000
     35     -15.8529      2.00000
     36     -15.8457      2.00000
     37     -15.3909      2.00000
     38     -15.3823      2.00000
     39     -14.9528      2.00000
     40     -14.9440      2.00000
     41     -14.5171      2.00000
     42     -14.5083      2.00000
     43     -14.0818      2.00000
     44     -14.0730      2.00000
     45     -13.6465      2.00000
     46     -13.6377      2.00000
     47     -13.2112      2.00000
     48     -13.2024      2.00000
     49     -12.7759      2.00000
     50     -12.7671      2.00000
     51     -12.3405      2.00000
     52     -12.3317      2.00000
     53     -11.9051      2.00000
     54     -11.8962      2.00000
     55     -11.4769      2.00000
     56     -11.4695      2.00000
     57     -11.4607      2.00000
     58     -11.4289      2.00000
     59     -11.0674      2.00000
     60     -11.0340      2.00000
     61     -11.0252      2.00000
     62     -10.9354      2.00000
     63     -10.8303      2.00000
     64     -10.7623      2.00000
     65     -10.6389      2.00000
     66     -10.5981      2.00000
     67     -10.5892      2.00000
     68     -10.4992      2.00000
     69     -10.4468      2.00000
     70     -10.3583      2.00000
     71     -10.3273      2.00000
     72     -10.2490      2.00000
     73     -10.1490      2.00000
     74     -10.1390      2.00000
     75     -10.0525      2.00000
     76      -9.9779      2.00000
     77      -9.9151      2.00000
     78      -9.8930      2.00000
     79      -9.8795      2.00000
     80      -9.7990      2.00000
     81      -9.6027      2.00000
     82      -9.5611      2.00000
     83      -9.5440      2.00000
     84      -9.5385      2.00000
     85      -9.4746      2.00000
     86      -9.4494      2.00000
     87      -9.4430      2.00000
     88      -9.3622      2.00000
     89      -9.1662      2.00000
     90      -9.1028      2.00000
     91      -9.0389      2.00000
     92      -9.0134      2.00000
     93      -9.0076      2.00000
     94      -8.9267      2.00000
     95      -8.7308      2.00000
     96      -8.6675      2.00000
     97      -8.6036      2.00000
     98      -8.5780      2.00000
     99      -8.5723      2.00000
    100      -8.4914      2.00000
    101      -8.2955      2.00000
    102      -8.2322      2.00000
    103      -8.1683      2.00000
    104      -8.1427      2.00000
    105      -8.1370      2.00000
    106      -8.0561      2.00000
    107      -7.8602      2.00000
    108      -7.7969      2.00000
    109      -7.7330      2.00000
    110      -7.7074      2.00000
    111      -7.7016      2.00000
    112      -7.6208      2.00000
    113      -7.4249      2.00000
    114      -7.3616      2.00000
    115      -7.2976      2.00000
    116      -7.2721      2.00000
    117      -7.2662      2.00000
    118      -7.1854      2.00000
    119      -6.9896      2.00000
    120      -6.9262      2.00000
    121      -6.8622      2.00000
    122      -6.8368      2.00000
    123      -6.8307      2.00000
    124      -6.7500      2.00000
    125      -6.5541      2.00000
    126      -6.4907      2.00000
    127      -6.4267      2.00000
    128      -6.4013      2.00000
    129      -6.3951      2.00000
    130      -6.3144      2.00000
    131      -6.1186      2.00000
    132      -6.0550      2.00000
    133      -5.9906      2.00000
    134      -5.9656      2.00000
    135      -5.9574      2.00000
    136      -5.8776      2.00000
    137      -5.6826      2.00000
    138      -5.6179      2.00000
    139      -5.5502      2.00000
    140      -5.5279      2.00000
    141      -5.5034      2.00000
    142      -5.4308      2.00000
    143      -5.2448      2.00000
    144      -5.1754      2.00000
    145      -5.1048      2.00000
    146      -5.0775      2.00000
    147      -4.9811      2.00000
    148      -4.9274      2.00000
    149      -4.8013      2.00000
    150      -4.6945      2.00000
    151      -4.6625      2.00000
    152      -4.5979      2.00000
    153      -4.3597      2.00000
    154      -4.2189      2.00000
    155      -4.2115      2.00000
    156      -4.1339      2.00000
    157      -3.8012      2.00000
    158      -3.7555      2.00000
    159      -3.6363      2.00000
    160      -3.5669      1.97220
    161      -3.3379     -0.08619
    162      -3.1433      0.00000
    163      -2.8664      0.00000
    164      -2.8044      0.00000
    165      -2.4023      0.00000
    166      -2.2242      0.00000
    167      -2.1154      0.00000
    168      -1.9919      0.00000
    169      -1.9549      0.00000
    170      -1.8706      0.00000
    171      -1.7514      0.00000
    172      -1.5967      0.00000
    173      -1.5219      0.00000
    174      -1.4390      0.00000
    175      -1.3527      0.00000
    176      -1.2965      0.00000
    177      -1.0852      0.00000
    178      -0.9909      0.00000
    179      -0.9349      0.00000
    180      -0.9045      0.00000
    181      -0.8519      0.00000
    182      -0.7641      0.00000
    183      -0.6496      0.00000
    184      -0.5520      0.00000
    185      -0.4658      0.00000
    186      -0.4141      0.00000
    187      -0.3595      0.00000
    188      -0.2935      0.00000
    189      -0.2144      0.00000
    190      -0.1163      0.00000
    191      -0.0915      0.00000
    192      -0.0293      0.00000
    193       0.0233      0.00000
    194       0.2077      0.00000
    195       0.2209      0.00000
    196       0.2989      0.00000
    197       0.3191      0.00000
    198       0.4060      0.00000
    199       0.4586      0.00000
    200       0.6563      0.00000
    201       0.7401      0.00000
    202       0.7544      0.00000
    203       0.7920      0.00000
    204       0.8413      0.00000
    205       0.8939      0.00000
    206       1.0851      0.00000
    207       1.0917      0.00000
    208       1.1418      0.00000
    209       1.1897      0.00000
    210       1.2767      0.00000
    211       1.3293      0.00000
    212       1.4276      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.8045      2.00000
      2     -24.7915      2.00000
      3     -24.2395      2.00000
      4     -24.2268      2.00000
      5     -23.7998      2.00000
      6     -23.7872      2.00000
      7     -23.3640      2.00000
      8     -23.3514      2.00000
      9     -22.9286      2.00000
     10     -22.9160      2.00000
     11     -22.4933      2.00000
     12     -22.4807      2.00000
     13     -22.0581      2.00000
     14     -22.0455      2.00000
     15     -21.6228      2.00000
     16     -21.6102      2.00000
     17     -21.1874      2.00000
     18     -21.1748      2.00000
     19     -20.7520      2.00000
     20     -20.7394      2.00000
     21     -20.3165      2.00000
     22     -20.3040      2.00000
     23     -19.8810      2.00000
     24     -19.8684      2.00000
     25     -19.4455      2.00000
     26     -19.4329      2.00000
     27     -19.0101      2.00000
     28     -18.9975      2.00000
     29     -18.5761      2.00000
     30     -18.5636      2.00000
     31     -18.0938      2.00000
     32     -18.0830      2.00000
     33     -16.4912      2.00000
     34     -16.4902      2.00000
     35     -15.8167      2.00000
     36     -15.8135      2.00000
     37     -15.3527      2.00000
     38     -15.3488      2.00000
     39     -14.9143      2.00000
     40     -14.9103      2.00000
     41     -14.4787      2.00000
     42     -14.4746      2.00000
     43     -14.0434      2.00000
     44     -14.0393      2.00000
     45     -13.6081      2.00000
     46     -13.6040      2.00000
     47     -13.1728      2.00000
     48     -13.1687      2.00000
     49     -12.7375      2.00000
     50     -12.7334      2.00000
     51     -12.3021      2.00000
     52     -12.2980      2.00000
     53     -11.8666      2.00000
     54     -11.8625      2.00000
     55     -11.4314      2.00000
     56     -11.4311      2.00000
     57     -11.4270      2.00000
     58     -11.4079      2.00000
     59     -11.2981      2.00000
     60     -11.2054      2.00000
     61     -10.9956      2.00000
     62     -10.9915      2.00000
     63     -10.8003      2.00000
     64     -10.7859      2.00000
     65     -10.6484      2.00000
     66     -10.6006      2.00000
     67     -10.5595      2.00000
     68     -10.5554      2.00000
     69     -10.5539      2.00000
     70     -10.4981      2.00000
     71     -10.3310      2.00000
     72     -10.3005      2.00000
     73     -10.1482      2.00000
     74     -10.1246      2.00000
     75     -10.1091      2.00000
     76     -10.1045      2.00000
     77      -9.9649      2.00000
     78      -9.9058      2.00000
     79      -9.8888      2.00000
     80      -9.8502      2.00000
     81      -9.7039      2.00000
     82      -9.6840      2.00000
     83      -9.5170      2.00000
     84      -9.5151      2.00000
     85      -9.5095      2.00000
     86      -9.4591      2.00000
     87      -9.4523      2.00000
     88      -9.4117      2.00000
     89      -9.2678      2.00000
     90      -9.2482      2.00000
     91      -9.0787      2.00000
     92      -9.0229      2.00000
     93      -9.0168      2.00000
     94      -8.9761      2.00000
     95      -8.8324      2.00000
     96      -8.8128      2.00000
     97      -8.6433      2.00000
     98      -8.5875      2.00000
     99      -8.5815      2.00000
    100      -8.5407      2.00000
    101      -8.3971      2.00000
    102      -8.3775      2.00000
    103      -8.2079      2.00000
    104      -8.1522      2.00000
    105      -8.1463      2.00000
    106      -8.1055      2.00000
    107      -7.9618      2.00000
    108      -7.9422      2.00000
    109      -7.7727      2.00000
    110      -7.7169      2.00000
    111      -7.7109      2.00000
    112      -7.6701      2.00000
    113      -7.5265      2.00000
    114      -7.5069      2.00000
    115      -7.3374      2.00000
    116      -7.2816      2.00000
    117      -7.2755      2.00000
    118      -7.2347      2.00000
    119      -7.0910      2.00000
    120      -7.0715      2.00000
    121      -6.9020      2.00000
    122      -6.8462      2.00000
    123      -6.8400      2.00000
    124      -6.7993      2.00000
    125      -6.6556      2.00000
    126      -6.6360      2.00000
    127      -6.4666      2.00000
    128      -6.4108      2.00000
    129      -6.4045      2.00000
    130      -6.3638      2.00000
    131      -6.2200      2.00000
    132      -6.2004      2.00000
    133      -6.0311      2.00000
    134      -5.9751      2.00000
    135      -5.9680      2.00000
    136      -5.9273      2.00000
    137      -5.7841      2.00000
    138      -5.7641      2.00000
    139      -5.5947      2.00000
    140      -5.5374      2.00000
    141      -5.5219      2.00000
    142      -5.4820      2.00000
    143      -5.3395      2.00000
    144      -5.3193      2.00000
    145      -5.1564      2.00000
    146      -5.0964      2.00000
    147      -5.0274      2.00000
    148      -4.9899      2.00000
    149      -4.8231      2.00000
    150      -4.8068      2.00000
    151      -4.7137      2.00000
    152      -4.6548      2.00000
    153      -4.3305      2.00000
    154      -4.2994      2.00000
    155      -4.2698      2.00000
    156      -4.2084      2.00000
    157      -3.7947      2.00000
    158      -3.7841      2.00000
    159      -3.6104      2.00000
    160      -3.5774      2.01608
    161      -3.5566      0.55198
    162      -3.4917      0.00000
    163      -2.9408      0.00000
    164      -2.9066      0.00000
    165      -2.6756      0.00000
    166      -2.6147      0.00000
    167      -2.3467      0.00000
    168      -2.2954      0.00000
    169      -2.0081      0.00000
    170      -1.9545      0.00000
    171      -1.8571      0.00000
    172      -1.7923      0.00000
    173      -1.5144      0.00000
    174      -1.4599      0.00000
    175      -1.3742      0.00000
    176      -1.2836      0.00000
    177      -1.2386      0.00000
    178      -1.0561      0.00000
    179      -1.0209      0.00000
    180      -0.9911      0.00000
    181      -0.8730      0.00000
    182      -0.8065      0.00000
    183      -0.6195      0.00000
    184      -0.5665      0.00000
    185      -0.4331      0.00000
    186      -0.3644      0.00000
    187      -0.1838      0.00000
    188      -0.1303      0.00000
    189       0.0024      0.00000
    190       0.0161      0.00000
    191       0.0723      0.00000
    192       0.2517      0.00000
    193       0.2810      0.00000
    194       0.3051      0.00000
    195       0.3326      0.00000
    196       0.4386      0.00000
    197       0.5079      0.00000
    198       0.6214      0.00000
    199       0.6871      0.00000
    200       0.7406      0.00000
    201       0.8740      0.00000
    202       0.9392      0.00000
    203       0.9432      0.00000
    204       1.0623      0.00000
    205       1.0728      0.00000
    206       1.1225      0.00000
    207       1.1760      0.00000
    208       1.3093      0.00000
    209       1.3786      0.00000
    210       1.4163      0.00000
    211       1.5580      0.00000
    212       1.5727      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
 10.466  13.924   0.003  -0.002  -0.000  -0.011   0.009   0.000
 13.924  18.523   0.003  -0.002  -0.000  -0.015   0.012   0.000
  0.003   0.003  -4.560   0.017  -0.000   8.912  -0.026   0.000
 -0.002  -0.002   0.017  -4.564   0.000  -0.026   8.920  -0.000
 -0.000  -0.000  -0.000   0.000  -4.546   0.000  -0.000   8.891
 -0.011  -0.015   8.912  -0.026   0.000 -19.569   0.040  -0.000
  0.009   0.012  -0.026   8.920  -0.000   0.040 -19.581   0.000
  0.000   0.000   0.000  -0.000   8.891  -0.000   0.000 -19.538
 total augmentation occupancy for first ion, spin component:           1
  8.623  -3.877   0.808  -0.873   0.000   0.149  -0.164   0.000
 -3.877   1.863  -0.506   0.533   0.000  -0.090   0.099   0.000
  0.808  -0.506   1.717  -0.544   0.000   0.150  -0.087   0.000
 -0.873   0.533  -0.544   1.823   0.000  -0.087   0.170   0.000
  0.000   0.000   0.000   0.000   1.209   0.000   0.000   0.073
  0.149  -0.090   0.150  -0.087   0.000   0.016  -0.013   0.000
 -0.164   0.099  -0.087   0.170   0.000  -0.013   0.019   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      5.4986: real time      5.5347
    FORLOC:  cpu time      0.5283: real time      0.5310
    FORNL :  cpu time     33.1463: real time     33.4375
    STRESS:  cpu time    174.1467: real time    175.6641
    FORCOR:  cpu time      1.4498: real time      1.4572
    FORHAR:  cpu time      0.7995: real time      0.8037
    MIXING:  cpu time      0.1733: real time      0.1740
    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)   -6.40187

 E6    (eV) :    -4.7894
 E8    (eV) :    -1.6125
 % E8        : 25.19
    FORVDW:  cpu time      1.1362: real time      1.1418

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   194.45842   194.45842   194.45842
  Ewald  544373.83775548893.71056************     0.00000 -4685.04211    -0.00000
  Hartree550107.07266551482.20436************     0.00000 -1294.97204    -0.00000
  E(xc)   -1253.05668 -1231.65287 -1226.49558     0.00000   -23.11783     0.00000
  Local  ************************************    -0.00000  5432.33989     0.00000
  n-local  -444.65439  -520.99727  -540.64704     0.42216    85.53986    -0.18002
  augment    18.63426    17.97270    17.77533     0.00000     0.81477    -0.00000
  Kinetic  5600.27098  5168.90350  5059.02950    -2.99667   482.25601     0.60768
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.18200    -7.63614    -7.19877    -0.00000    -0.43862     0.00000
  -------------------------------------------------------------------------------------
  Total       0.18352     3.01169     3.36481     0.00000    -2.62008     0.00000
  in kB       0.12541     2.05813     2.29944     0.00000    -1.79051     0.00000
  external pressure =        1.49 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2344.49
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  6.376181981  0.000000000     0.000000000  0.156833667  0.140005486
     0.000000000-81.679921808 91.497569270     0.000000000  0.000000000  0.010929252

  length of vectors
     4.018630062  6.376181981122.651599292     0.248841019  0.210234001  0.010929252


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.216E-14 0.906E+02 -.201E+04   -.179E-13 -.946E+02 0.202E+04   -.389E-18 0.317E+01 -.269E+01   0.119E-13 -.679E-02 0.140E+00
   0.373E-13 0.891E+02 -.177E+04   -.581E-14 -.933E+02 0.177E+04   0.838E-18 0.433E+01 -.480E+01   -.293E-13 -.135E-02 0.540E+00
   0.194E-15 0.891E+02 -.151E+04   -.155E-14 -.933E+02 0.152E+04   -.534E-18 0.435E+01 -.484E+01   0.759E-14 -.273E-04 0.552E+00
   0.256E-15 0.891E+02 0.754E+03   -.165E-13 -.933E+02 -.750E+03   -.169E-17 0.436E+01 -.484E+01   -.431E-14 -.839E-05 0.552E+00
   -.947E-15 0.891E+02 -.758E+03   -.419E-14 -.933E+02 0.762E+03   0.431E-18 0.436E+01 -.484E+01   -.132E-13 0.387E-05 0.553E+00
   0.255E-15 0.891E+02 0.502E+03   -.575E-14 -.933E+02 -.498E+03   -.152E-17 0.436E+01 -.484E+01   -.769E-14 0.340E-05 0.552E+00
   0.442E-13 0.891E+02 0.250E+03   -.661E-14 -.933E+02 -.246E+03   -.616E-18 0.436E+01 -.484E+01   0.182E-13 -.403E-05 0.552E+00
   -.168E-14 0.891E+02 0.250E+03   0.145E-14 -.933E+02 -.246E+03   -.584E-18 0.436E+01 -.484E+01   0.297E-13 -.403E-05 0.552E+00
   0.428E-13 0.891E+02 -.193E+01   -.435E-14 -.933E+02 0.644E+01   0.671E-18 0.436E+01 -.484E+01   -.146E-13 0.310E-05 0.553E+00
   0.421E-13 0.891E+02 0.754E+03   -.454E-14 -.933E+02 -.750E+03   -.147E-17 0.436E+01 -.484E+01   -.154E-13 -.839E-05 0.552E+00
   0.318E-13 0.891E+02 -.151E+04   -.143E-13 -.933E+02 0.152E+04   0.643E-18 0.435E+01 -.484E+01   -.547E-14 -.273E-04 0.552E+00
   -.420E-14 0.891E+02 -.193E+01   -.373E-14 -.933E+02 0.644E+01   -.121E-18 0.436E+01 -.484E+01   -.290E-14 0.310E-05 0.553E+00
   0.471E-13 0.891E+02 -.254E+03   -.638E-14 -.933E+02 0.258E+03   -.623E-18 0.436E+01 -.484E+01   0.441E-13 0.899E-05 0.553E+00
   0.300E-14 0.891E+02 -.101E+04   -.656E-14 -.933E+02 0.101E+04   -.220E-18 0.436E+01 -.484E+01   -.161E-13 -.550E-05 0.553E+00
   0.487E-13 0.891E+02 -.126E+04   -.317E-14 -.933E+02 0.127E+04   0.131E-17 0.435E+01 -.484E+01   0.756E-14 0.366E-06 0.552E+00
   -.123E-14 0.891E+02 -.254E+03   -.607E-14 -.933E+02 0.258E+03   0.212E-18 0.436E+01 -.484E+01   0.547E-13 0.899E-05 0.553E+00
   0.453E-13 0.891E+02 -.506E+03   -.120E-13 -.933E+02 0.510E+03   -.134E-17 0.436E+01 -.484E+01   0.188E-13 0.136E-05 0.553E+00
   -.201E-15 0.891E+02 -.506E+03   -.142E-13 -.933E+02 0.510E+03   0.169E-17 0.436E+01 -.484E+01   0.290E-13 0.136E-05 0.553E+00
   0.336E-13 0.891E+02 -.758E+03   0.538E-15 -.933E+02 0.762E+03   0.762E-18 0.436E+01 -.484E+01   -.250E-13 0.387E-05 0.553E+00
   -.449E-14 0.891E+02 -.126E+04   0.377E-14 -.933E+02 0.127E+04   0.133E-17 0.435E+01 -.484E+01   0.188E-13 0.366E-06 0.552E+00
   -.872E-15 0.891E+02 0.101E+04   -.926E-14 -.933E+02 -.100E+04   -.170E-18 0.436E+01 -.484E+01   -.174E-13 0.882E-06 0.552E+00
   0.398E-13 0.891E+02 0.502E+03   -.582E-14 -.933E+02 -.498E+03   -.166E-17 0.436E+01 -.484E+01   -.184E-13 0.340E-05 0.552E+00
   -.697E-14 0.891E+02 0.151E+04   0.319E-15 -.933E+02 -.151E+04   -.398E-18 0.437E+01 -.482E+01   0.334E-14 -.468E-02 0.544E+00
   0.390E-13 0.890E+02 0.176E+04   0.392E-14 -.931E+02 -.176E+04   0.863E-18 0.372E+01 -.469E+01   -.176E-13 -.149E+00 0.315E+00
   0.545E-13 0.906E+02 -.201E+04   -.164E-13 -.946E+02 0.202E+04   -.139E-17 0.317E+01 -.269E+01   -.918E-15 -.679E-02 0.140E+00
   0.439E-13 0.891E+02 0.101E+04   -.348E-14 -.933E+02 -.100E+04   -.430E-18 0.436E+01 -.484E+01   -.282E-13 0.882E-06 0.552E+00
   0.125E-14 0.891E+02 0.126E+04   -.865E-14 -.933E+02 -.125E+04   0.160E-17 0.435E+01 -.484E+01   0.284E-14 -.149E-03 0.552E+00
   0.467E-13 0.891E+02 -.101E+04   -.112E-13 -.933E+02 0.101E+04   -.645E-18 0.436E+01 -.484E+01   -.264E-13 -.550E-05 0.553E+00
   0.466E-13 0.891E+02 0.151E+04   -.390E-14 -.933E+02 -.151E+04   0.851E-18 0.437E+01 -.482E+01   -.100E-13 -.468E-02 0.544E+00
   0.300E-13 0.891E+02 0.126E+04   -.901E-14 -.933E+02 -.125E+04   -.126E-17 0.435E+01 -.484E+01   -.875E-14 -.149E-03 0.552E+00
   0.870E-15 0.891E+02 -.177E+04   -.385E-14 -.933E+02 0.177E+04   -.643E-18 0.433E+01 -.480E+01   -.154E-13 -.135E-02 0.540E+00
   -.224E-14 0.890E+02 0.176E+04   0.721E-14 -.931E+02 -.176E+04   0.147E-17 0.372E+01 -.469E+01   -.438E-14 -.149E+00 0.315E+00
   0.337E-14 0.218E+02 0.362E+03   0.147E-14 -.257E+02 -.358E+03   0.109E-19 0.402E+01 -.448E+01   -.213E-14 -.647E-03 0.138E+00
   -.116E-14 0.218E+02 0.425E+03   0.352E-14 -.257E+02 -.420E+03   -.664E-19 0.402E+01 -.449E+01   0.387E-14 -.230E-01 0.116E+00
   -.279E-15 0.217E+02 -.161E+02   0.102E-14 -.257E+02 0.204E+02   -.453E-19 0.402E+01 -.448E+01   0.374E-14 -.508E-05 0.138E+00
   0.327E-14 0.217E+02 -.791E+02   -.741E-15 -.257E+02 0.834E+02   -.276E-19 0.402E+01 -.448E+01   0.108E-13 -.145E-05 0.138E+00
   0.797E-14 0.282E+02 -.518E+03   0.141E-14 -.318E+02 0.522E+03   0.182E-18 0.398E+01 -.438E+01   0.181E-15 0.124E-01 -.183E-01
   0.240E-14 0.218E+02 0.425E+03   0.369E-14 -.257E+02 -.420E+03   0.363E-19 0.402E+01 -.449E+01   0.148E-14 -.230E-01 0.116E+00
   -.141E-15 0.217E+02 -.791E+02   -.450E-15 -.257E+02 0.834E+02   0.164E-19 0.402E+01 -.448E+01   0.125E-13 -.145E-05 0.138E+00
   0.695E-14 0.217E+02 -.142E+03   0.196E-14 -.257E+02 0.146E+03   -.423E-19 0.402E+01 -.448E+01   0.146E-14 -.176E-05 0.138E+00
   0.353E-14 0.217E+02 -.331E+03   0.993E-15 -.257E+02 0.335E+03   0.180E-19 0.402E+01 -.448E+01   0.523E-14 0.510E-05 0.138E+00
   -.104E-14 0.217E+02 -.268E+03   0.395E-14 -.257E+02 0.272E+03   0.135E-19 0.402E+01 -.448E+01   -.367E-14 -.923E-06 0.138E+00
   0.544E-16 0.282E+02 -.518E+03   0.156E-14 -.318E+02 0.522E+03   0.125E-18 0.398E+01 -.438E+01   0.184E-14 0.124E-01 -.183E-01
   -.237E-14 0.218E+02 -.457E+03   0.929E-15 -.257E+02 0.461E+03   0.478E-19 0.402E+01 -.448E+01   0.540E-15 -.403E-02 0.131E+00
   0.438E-14 0.217E+02 -.161E+02   0.105E-14 -.257E+02 0.204E+02   -.343E-19 0.402E+01 -.448E+01   0.199E-14 -.508E-05 0.138E+00
   0.615E-14 0.218E+02 -.457E+03   0.143E-14 -.257E+02 0.461E+03   -.390E-19 0.402E+01 -.448E+01   -.184E-14 -.403E-02 0.131E+00
   0.762E-14 0.217E+02 0.236E+03   0.162E-14 -.257E+02 -.232E+03   -.948E-19 0.402E+01 -.448E+01   -.461E-14 0.120E-05 0.138E+00
   0.228E-15 0.217E+02 -.394E+03   -.407E-15 -.257E+02 0.398E+03   0.868E-19 0.402E+01 -.448E+01   -.170E-14 -.367E-04 0.138E+00
   -.557E-15 0.217E+02 0.299E+03   -.165E-14 -.257E+02 -.295E+03   0.485E-20 0.402E+01 -.448E+01   0.634E-15 -.186E-04 0.138E+00
   -.261E-14 0.217E+02 0.236E+03   -.121E-15 -.257E+02 -.232E+03   -.861E-19 0.402E+01 -.448E+01   -.293E-14 0.120E-05 0.138E+00
   0.716E-14 0.217E+02 0.173E+03   0.689E-15 -.257E+02 -.169E+03   -.136E-19 0.402E+01 -.448E+01   -.300E-14 0.477E-06 0.138E+00
   -.119E-15 0.217E+02 -.205E+03   0.767E-15 -.257E+02 0.209E+03   -.218E-19 0.402E+01 -.448E+01   -.696E-15 -.476E-06 0.138E+00
   -.195E-16 0.217E+02 -.142E+03   0.203E-14 -.257E+02 0.146E+03   -.133E-21 0.402E+01 -.448E+01   0.313E-14 -.176E-05 0.138E+00
   -.916E-15 0.217E+02 0.173E+03   0.347E-15 -.257E+02 -.169E+03   -.385E-19 0.402E+01 -.448E+01   -.131E-14 0.477E-06 0.138E+00
   0.712E-14 0.217E+02 0.110E+03   0.478E-14 -.257E+02 -.106E+03   -.879E-20 0.402E+01 -.448E+01   -.551E-14 -.175E-05 0.138E+00
   0.643E-14 0.217E+02 0.299E+03   0.283E-15 -.257E+02 -.295E+03   -.539E-19 0.402E+01 -.448E+01   -.127E-14 -.186E-04 0.138E+00
   0.967E-14 0.217E+02 -.268E+03   0.329E-14 -.257E+02 0.272E+03   0.389E-19 0.402E+01 -.448E+01   -.522E-14 -.923E-06 0.138E+00
   0.131E-14 0.218E+02 0.362E+03   0.222E-14 -.257E+02 -.358E+03   -.152E-19 0.402E+01 -.448E+01   0.123E-15 -.647E-03 0.138E+00
   -.201E-16 0.217E+02 0.110E+03   0.440E-14 -.257E+02 -.106E+03   -.426E-19 0.402E+01 -.448E+01   -.373E-14 -.175E-05 0.138E+00
   0.419E-14 0.217E+02 0.469E+02   0.275E-14 -.257E+02 -.426E+02   0.266E-20 0.402E+01 -.448E+01   0.516E-14 -.246E-05 0.138E+00
   0.461E-14 0.217E+02 -.394E+03   0.451E-15 -.257E+02 0.398E+03   0.107E-18 0.402E+01 -.448E+01   -.390E-14 -.367E-04 0.138E+00
   -.166E-14 0.217E+02 -.331E+03   0.302E-14 -.257E+02 0.335E+03   -.306E-20 0.402E+01 -.448E+01   0.715E-14 0.510E-05 0.138E+00
   0.527E-15 0.217E+02 0.469E+02   0.247E-14 -.257E+02 -.426E+02   0.411E-19 0.402E+01 -.448E+01   0.698E-14 -.246E-05 0.138E+00
   0.791E-14 0.217E+02 -.205E+03   0.514E-14 -.257E+02 0.209E+03   0.347E-19 0.402E+01 -.448E+01   -.254E-14 -.476E-06 0.138E+00
   0.418E-14 -.937E+02 -.158E+04   0.538E-14 0.119E+03 0.155E+04   -.127E-17 -.250E+02 0.282E+02   0.579E-13 -.684E-06 0.690E+00
   0.794E-13 -.937E+02 -.126E+04   -.941E-15 0.119E+03 0.123E+04   0.194E-17 -.250E+02 0.282E+02   -.248E-13 0.409E-05 0.690E+00
   0.597E-13 -.937E+02 -.158E+04   -.297E-14 0.119E+03 0.155E+04   0.129E-17 -.250E+02 0.282E+02   0.352E-13 -.684E-06 0.690E+00
   0.501E-15 -.937E+02 -.189E+04   0.154E-13 0.119E+03 0.186E+04   -.260E-17 -.250E+02 0.282E+02   -.454E-13 -.115E-02 0.685E+00
   0.684E-13 -.937E+02 -.189E+04   0.390E-14 0.119E+03 0.186E+04   0.301E-17 -.250E+02 0.282E+02   -.684E-13 -.115E-02 0.685E+00
   -.445E-15 -.937E+02 -.126E+04   -.550E-14 0.119E+03 0.123E+04   0.329E-17 -.250E+02 0.282E+02   -.575E-14 0.409E-05 0.690E+00
   0.774E-13 -.937E+02 -.947E+03   0.119E-13 0.119E+03 0.918E+03   0.148E-17 -.250E+02 0.282E+02   -.537E-13 -.855E-05 0.691E+00
   0.808E-13 -.937E+02 0.313E+03   -.224E-14 0.119E+03 -.342E+03   0.230E-17 -.250E+02 0.282E+02   -.515E-13 0.130E-04 0.691E+00
   0.719E-13 -.937E+02 -.632E+03   -.846E-14 0.119E+03 0.603E+03   0.571E-18 -.250E+02 0.282E+02   -.594E-13 -.696E-05 0.691E+00
   0.996E-15 -.989E+02 0.251E+04   0.181E-14 0.126E+03 -.254E+04   0.438E-17 -.262E+02 0.320E+02   -.491E-13 0.230E-01 -.372E+00
   0.725E-13 -.989E+02 0.251E+04   0.238E-14 0.126E+03 -.254E+04   0.496E-17 -.262E+02 0.320E+02   -.712E-13 0.230E-01 -.372E+00
   -.453E-14 -.936E+02 0.220E+04   -.296E-14 0.119E+03 -.223E+04   0.436E-18 -.250E+02 0.282E+02   0.216E-13 -.485E-04 0.652E+00
   0.585E-13 -.936E+02 0.220E+04   -.256E-14 0.119E+03 -.223E+04   -.524E-18 -.250E+02 0.282E+02   -.262E-14 -.485E-04 0.652E+00
   0.199E-14 -.937E+02 0.189E+04   0.801E-14 0.119E+03 -.192E+04   -.128E-17 -.250E+02 0.282E+02   0.910E-14 0.422E-04 0.690E+00
   0.670E-13 -.937E+02 0.189E+04   0.848E-14 0.119E+03 -.192E+04   -.159E-18 -.250E+02 0.282E+02   -.122E-13 0.422E-04 0.690E+00
   0.860E-15 -.937E+02 0.157E+04   0.516E-14 0.119E+03 -.160E+04   0.365E-18 -.250E+02 0.282E+02   -.388E-13 -.116E-05 0.690E+00
   0.101E-12 -.937E+02 0.157E+04   0.121E-13 0.119E+03 -.160E+04   -.125E-17 -.250E+02 0.282E+02   -.592E-13 -.116E-05 0.690E+00
   0.104E-14 -.937E+02 0.126E+04   -.860E-15 0.119E+03 -.129E+04   0.111E-17 -.250E+02 0.282E+02   -.343E-13 -.954E-05 0.690E+00
   0.871E-13 -.937E+02 0.126E+04   0.942E-14 0.119E+03 -.129E+04   0.723E-18 -.250E+02 0.282E+02   -.551E-13 -.954E-05 0.690E+00
   -.199E-14 -.937E+02 0.943E+03   0.790E-14 0.119E+03 -.972E+03   -.319E-17 -.250E+02 0.282E+02   -.393E-13 0.384E-05 0.690E+00
   0.709E-13 -.937E+02 0.943E+03   0.710E-14 0.119E+03 -.972E+03   -.331E-17 -.250E+02 0.282E+02   -.585E-13 0.384E-05 0.690E+00
   0.591E-15 -.937E+02 0.628E+03   0.122E-14 0.119E+03 -.657E+03   -.179E-17 -.250E+02 0.282E+02   -.128E-13 -.393E-05 0.690E+00
   0.699E-13 -.937E+02 0.628E+03   -.171E-14 0.119E+03 -.657E+03   0.302E-17 -.250E+02 0.282E+02   -.342E-13 -.393E-05 0.690E+00
   0.115E-14 -.937E+02 0.313E+03   0.278E-17 0.119E+03 -.342E+03   0.246E-17 -.250E+02 0.282E+02   -.303E-13 0.130E-04 0.691E+00
   -.222E-15 -.935E+02 -.221E+04   0.413E-14 0.119E+03 0.218E+04   0.131E-17 -.245E+02 0.288E+02   0.786E-14 -.564E-01 0.436E+00
   -.930E-16 -.937E+02 -.171E+01   0.108E-13 0.119E+03 -.269E+02   -.204E-17 -.250E+02 0.282E+02   0.837E-14 0.671E-05 0.691E+00
   0.765E-13 -.937E+02 -.171E+01   0.107E-13 0.119E+03 -.269E+02   -.249E-17 -.250E+02 0.282E+02   -.110E-13 0.671E-05 0.691E+00
   -.414E-16 -.937E+02 -.317E+03   0.123E-13 0.119E+03 0.288E+03   0.707E-18 -.250E+02 0.282E+02   0.179E-13 -.439E-05 0.691E+00
   0.588E-13 -.937E+02 -.317E+03   0.854E-14 0.119E+03 0.288E+03   -.109E-17 -.250E+02 0.282E+02   -.152E-15 -.439E-05 0.691E+00
   0.230E-14 -.937E+02 -.632E+03   -.143E-14 0.119E+03 0.603E+03   -.102E-17 -.250E+02 0.282E+02   -.394E-13 -.696E-05 0.691E+00
   -.330E-14 -.937E+02 -.947E+03   0.125E-13 0.119E+03 0.918E+03   0.669E-18 -.250E+02 0.282E+02   -.352E-13 -.855E-05 0.691E+00
   0.840E-13 -.935E+02 -.221E+04   0.523E-14 0.119E+03 0.218E+04   -.152E-17 -.245E+02 0.288E+02   -.158E-13 -.564E-01 0.436E+00
 -----------------------------------------------------------------------------------------------
   0.192E-11 0.555E+03 -.642E+03   0.621E-15 -.146E-11 -.182E-11   0.762E-17 -.536E+03 0.618E+03   -.763E-12 -.423E+00 0.398E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -63.09841     70.68263         0.000000     -1.035563      0.832229
      2.00932    -57.08255     67.51496         0.000000     -0.027744      0.076216
      0.00000    -57.44286     64.34730        -0.000000     -0.006226      0.060936
      0.00000    -31.99289     35.83832        -0.000000     -0.005477      0.060296
      0.00000    -48.95954     54.84431         0.000000     -0.005483      0.060238
      0.00000    -34.82066     39.00599         0.000000     -0.005421      0.060238
      2.00932    -34.46035     42.17365        -0.000000     -0.005404      0.060178
      0.00000    -37.64844     42.17365         0.000000     -0.005404      0.060178
      2.00932    -37.28812     45.34131        -0.000000     -0.005411      0.060206
      2.00932    -28.80479     35.83832         0.000000     -0.005477      0.060296
      2.00932    -54.25477     64.34730        -0.000000     -0.006226      0.060936
      0.00000    -40.47621     45.34131        -0.000000     -0.005411      0.060206
      2.00932    -40.11590     48.50898        -0.000000     -0.005434      0.060210
      0.00000    -51.78731     58.01197         0.000000     -0.005526      0.060235
      2.00932    -51.42700     61.17964        -0.000000     -0.005579      0.060206
      0.00000    -43.30399     48.50898        -0.000000     -0.005434      0.060210
      2.00932    -42.94367     51.67664         0.000000     -0.005457      0.060185
      0.00000    -46.13176     51.67664         0.000000     -0.005457      0.060185
      2.00932    -45.77145     54.84431         0.000000     -0.005483      0.060238
      0.00000    -54.61509     61.17964        -0.000000     -0.005579      0.060206
      0.00000    -29.16511     32.67066        -0.000000     -0.005518      0.060350
      2.00932    -31.63257     39.00599         0.000000     -0.005421      0.060238
      0.00000    -23.50956     26.33533         0.000000     -0.027264      0.073992
      2.00932    -17.49369     23.16766         0.000000     -0.779006      0.876263
      2.00932    -59.91032     70.68263         0.000000     -1.035563      0.832229
      2.00932    -25.97702     32.67066        -0.000000     -0.005518      0.060350
      0.00000    -26.33734     29.50299        -0.000000     -0.005764      0.060903
      2.00932    -48.59922     58.01197         0.000000     -0.005526      0.060235
      2.00932    -20.32147     26.33533         0.000000     -0.027264      0.073992
      2.00932    -23.14924     29.50299         0.000000     -0.005764      0.060903
      0.00000    -60.27064     67.51496         0.000000     -0.027744      0.076216
      0.00000    -20.68178     23.16766        -0.000000     -0.779006      0.876263
      2.00932    -21.04897     27.15027         0.000000     -0.080713     -0.212868
      0.00000    -21.40928     23.98261        -0.000000     -0.094810     -0.286254
      0.00000    -41.20371     46.15626         0.000000     -0.081978     -0.214340
      2.00932    -40.84339     49.32392        -0.000000     -0.081985     -0.214329
      2.00932    -60.63782     71.49757        -0.000000      0.248630     -0.452540
      2.00932    -18.22119     23.98261        -0.000000     -0.094810     -0.286254
      0.00000    -44.03149     49.32392        -0.000000     -0.081985     -0.214329
      2.00932    -43.67117     52.49158        -0.000000     -0.081984     -0.214308
      2.00932    -52.15450     61.99458        -0.000000     -0.081900     -0.214448
      0.00000    -52.51481     58.82691         0.000000     -0.081937     -0.214404
      0.00000    -63.82591     71.49757         0.000000      0.248630     -0.452540
      0.00000    -60.99814     68.32991         0.000000     -0.068775     -0.219133
      2.00932    -38.01562     46.15626        -0.000000     -0.081978     -0.214340
      2.00932    -57.81005     68.32991         0.000000     -0.068775     -0.219133
      2.00932    -26.70452     33.48560        -0.000000     -0.081898     -0.214374
      0.00000    -58.17036     65.16224        -0.000000     -0.081450     -0.215000
      0.00000    -27.06483     30.31793         0.000000     -0.081921     -0.214290
      0.00000    -29.89261     33.48560        -0.000000     -0.081898     -0.214374
      2.00932    -29.53229     36.65326        -0.000000     -0.081905     -0.214369
      0.00000    -49.68704     55.65925        -0.000000     -0.081967     -0.214318
      0.00000    -46.85926     52.49158        -0.000000     -0.081984     -0.214308
      0.00000    -32.72038     36.65326        -0.000000     -0.081905     -0.214369
      2.00932    -32.36007     39.82093        -0.000000     -0.081929     -0.214349
      2.00932    -23.87674     30.31793        -0.000000     -0.081921     -0.214290
      2.00932    -49.32672     58.82691         0.000000     -0.081937     -0.214404
      0.00000    -24.23706     27.15027         0.000000     -0.080713     -0.212868
      0.00000    -35.54816     39.82093        -0.000000     -0.081929     -0.214349
      2.00932    -35.18784     42.98859         0.000000     -0.081953     -0.214366
      2.00932    -54.98227     65.16224        -0.000000     -0.081450     -0.215000
      0.00000    -55.34259     61.99458        -0.000000     -0.081900     -0.214448
      0.00000    -38.37593     42.98859         0.000000     -0.081953     -0.214366
      2.00932    -46.49895     55.65925         0.000000     -0.081967     -0.214318
      0.00000    -56.67041     63.48200        -0.000000      0.087206      0.153225
      2.00932    -50.65455     60.31434        -0.000000      0.086822      0.153816
      2.00932    -53.48232     63.48200         0.000000      0.087206      0.153225
      0.00000    -59.49819     66.64967        -0.000000      0.097325      0.144653
      2.00932    -56.31010     66.64967        -0.000000      0.097325      0.144653
      0.00000    -53.84264     60.31434         0.000000      0.086822      0.153816
      2.00932    -47.82677     57.14667        -0.000000      0.086801      0.153869
      2.00932    -36.51567     44.47602         0.000000      0.086676      0.154029
      2.00932    -44.99900     53.97901        -0.000000      0.086768      0.153913
      0.00000    -19.90933     22.30237        -0.000000      0.907058     -0.656013
      2.00932    -16.72124     22.30237         0.000000      0.907058     -0.656013
      0.00000    -22.73711     25.47003        -0.000000      0.097392      0.151235
      2.00932    -19.54902     25.47003        -0.000000      0.097392      0.151235
      0.00000    -25.56488     28.63770        -0.000000      0.087056      0.154424
      2.00932    -22.37679     28.63770         0.000000      0.087056      0.154424
      0.00000    -28.39266     31.80536         0.000000      0.086820      0.154082
      2.00932    -25.20457     31.80536         0.000000      0.086820      0.154082
      0.00000    -31.22043     34.97302         0.000000      0.086789      0.154065
      2.00932    -28.03234     34.97302         0.000000      0.086789      0.154065
      0.00000    -34.04821     38.14069        -0.000000      0.086764      0.154042
      2.00932    -30.86012     38.14069        -0.000000      0.086764      0.154042
      0.00000    -36.87598     41.30835         0.000000      0.086700      0.154020
      2.00932    -33.68789     41.30835         0.000000      0.086700      0.154020
      0.00000    -39.70376     44.47602         0.000000      0.086676      0.154029
      0.00000    -62.32596     69.81733         0.000000      0.771162     -0.326467
      0.00000    -42.53154     47.64368        -0.000000      0.086688      0.153990
      2.00932    -39.34344     47.64368         0.000000      0.086688      0.153990
      0.00000    -45.35931     50.81135        -0.000000      0.086724      0.153928
      2.00932    -42.17122     50.81135         0.000000      0.086724      0.153928
      0.00000    -48.18709     53.97901        -0.000000      0.086768      0.153913
      0.00000    -51.01486     57.14667        -0.000000      0.086801      0.153869
      2.00932    -59.13787     69.81733        -0.000000      0.771162     -0.326467
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     18.167327     16.201739


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -642.57110622 eV

  energy  without entropy=     -642.57110622  energy(sigma->0) =     -642.57110622
 


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


    POTLOK:  cpu time      1.1297: real time      1.1364


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


 writing wavefunctions
     LOOP+:  cpu time   6046.3165: real time   6098.0095
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.556613;  320.015683 electrons
         Band energy:-0.364632E+04;  BLOECHL correction:   -0.011396

 total amount of memory used by VASP MPI-rank0   626436. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     117360. kBytes
   fftplans  :      74210. kBytes
   grid      :     129095. kBytes
   one-center:         73. kBytes
   wavefun   :     275698. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     6143.435
                            User time (sec):     6039.429
                          System time (sec):      104.006
                         Elapsed time (sec):     6196.241
  
                   Maximum memory used (kb):     1360344.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       690763
                          Major page faults:          120
                 Voluntary context switches:         1354
