 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Apr 09 2020 10:33:24) complex          
  
 executed on             LinuxIFC date 2023.04.13  17:40:33
 running on   32 total cores
 distrk:  each k-point on   32 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  16 cores,    2 groups


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


 INCAR:
 POTCAR:    PAW_PBE Ba_sv 06Sep2000               
 POTCAR:    PAW_PBE Ti_sv 26Sep2005               
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           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   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default,   NCORE=1            might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE Ba_sv 06Sep2000               
   SHA256 =  db99e82e473f9273fc04f241d4a23dc413358649e2d1724098d22351b75b003b Ba
   COPYR  = (c) Copyright 06Sep2000 Georg Kresse                                
   COPYR  = This file is part of the software VASP. Any use, copying, and all ot
   COPYR  = If you do not have a valid VASP license, you may not use, copy or di
   VRHFIN =Ba: 5s5p6s                                                           
   LEXCH  = PE                                                                  
   EATOM  =   700.8560 eV,   51.5115 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ba_sv 06Sep2000                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.400    partial core radius                                     
   POMASS =  137.327; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.800    outmost cutoff radius                                   
   RWIGS  =    3.740; RWIGS  =    1.979    wigner-seitz radius (au A)           
   ENMAX  =  187.181; ENMIN  =  140.386 eV                                      
   RCLOC  =    2.516    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  351.165                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.865    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.976    radius for radial grids                                 
   RDEPT  =    2.289    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   13 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -37249.5946   2.0000                                         
     2  0  0.50     -5887.1925   2.0000                                         
     2  1  1.50     -5278.3977   6.0000                                         
     3  0  0.50     -1242.7293   2.0000                                         
     3  1  1.50     -1047.6609   6.0000                                         
     3  2  2.50      -764.6158  10.0000                                         
     4  0  0.50      -243.8228   2.0000                                         
     4  1  1.50      -180.9218   6.0000                                         
     4  2  2.50       -89.6477  10.0000                                         
     5  0  0.50       -33.6549   2.0000                                         
     6  0  0.50        -3.2247   1.9900                                         
     5  1  1.50       -18.7193   6.0000                                         
     5  2  2.50        -2.0115   0.0100                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -33.6549039     23  2.800                                             
     0     -3.2246942     23  2.800                                             
     1    -18.7193050     23  2.700                                             
     1     27.2116520     23  2.700                                             
     2     -2.0115002     23  2.700                                             
     2      0.3057420     23  2.700                                             
  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
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE Ti_sv 26Sep2005               
   SHA256 =  4d747badb5a5ea28d858fbac70885b3f8929d6fd9e5b0dbe1ecb9878dc164da1 Ti
   COPYR  = (c) Copyright 26Sep2005 Georg Kresse                                
   COPYR  = This file is part of the software VASP. Any use, copying, and all ot
   COPYR  = If you do not have a valid VASP license, you may not use, copy or di
   VRHFIN =Ti: 3p4s3d                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1588.0892 eV,  116.7213 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ti_sv 26Sep2005                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   47.880; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.300; RWIGS  =    1.217    wigner-seitz radius (au A)           
   ENMAX  =  274.610; ENMIN  =  205.957 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  482.848                                                            
   RMAX   =    2.348    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.381    radius for radial grids                                 
   RDEPT  =    1.930    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -4865.3608   2.0000                                         
     2  0  0.50      -533.1368   2.0000                                         
     2  1  1.50      -440.5031   6.0000                                         
     3  0  0.50       -59.3186   2.0000                                         
     4  0  0.50        -3.7291   1.0000                                         
     3  1  1.50       -35.7012   6.0000                                         
     3  2  2.50        -1.9157   3.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -59.3185931     23  1.800                                             
     0     -3.7290822     23  2.300                                             
     1    -35.7012045     23  2.300                                             
     1     -1.3605826     23  2.300                                             
     2     -1.9156920     23  2.300                                             
     2     -0.0236318     23  2.300                                             
     3     -1.3605826     23  2.300                                             
  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
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   SHA256 =  818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse                                
   COPYR  = This file is part of the software VASP. Any use, copying, and all ot
   COPYR  = If you do not have a valid VASP license, you may not use, copy or di
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    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   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom 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                   
   SHA256 =  030f79b5d3ab3cf0e668861823c8fb652ff669f3e15e46930bd03bfd63a607b6 H/
   COPYR  = (c) Copyright 15Jun2001 Georg Kresse                                
   COPYR  = This file is part of the software VASP. Any use, copying, and all ot
   COPYR  = If you do not have a valid VASP license, you may not use, copy or di
   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
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind:          For very  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 


 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You enforced a specific xc-type in the INCAR file,                     |
|      a different type was found on the POTCAR file                          |
|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Ba_sv 06Sep2000               :
 energy of atom  1       EATOM= -700.8560
 kinetic energy error for atom=    0.0005 (will be added to EATOM!!)
  PAW_PBE Ti_sv 26Sep2005               :
 energy of atom  2       EATOM=-1588.0892
 kinetic energy error for atom=    0.0046 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  3       EATOM= -432.3788
 kinetic energy error for atom=    0.0224 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  4       EATOM=  -12.4884
 kinetic energy error for atom=    0.0020 (will be added to EATOM!!)
 
 
 POSCAR: Ba Ti  O  H                             
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =       14
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.999  0.001  0.999-  65 2.81  57 2.81  56 2.81  64 2.81  55 2.82  58 2.82  62 2.83  60 2.83
                            61 2.83  59 2.83  66 2.84  63 2.84  35 3.44  30 3.44  33 3.44  28 3.44
   2  0.999  0.001  0.333-  59 2.81  61 2.81  66 2.81  69 2.82  74 2.82  72 2.82  67 2.82  63 2.82
                            94 2.83  93 2.83  99 2.83 100 2.84  37 3.43  38 3.43  39 3.43  36 3.43
   3  0.999  0.001  0.666-  93 2.81  94 2.81 100 2.82  73 2.82  70 2.82  71 2.82  68 2.82  99 2.82
                            64 2.83  65 2.83  62 2.85  60 2.85  34 3.44  31 3.44  29 3.44  32 3.44
   4  0.332  0.001  0.999-  55 2.81  58 2.81  65 2.81  97 2.82  98 2.82  96 2.82  80 2.82  77 2.82
                            63 2.83  75 2.84  82 2.84  95 2.85  40 3.44  42 3.44  28 3.45  33 3.45
   5  0.666  0.001  1.000-  76 2.81  81 2.81  57 2.82  56 2.82  98 2.82  97 2.82  64 2.82  96 2.83
                            78 2.83  79 2.83  66 2.84  95 2.84  40 3.44  42 3.44  30 3.44  35 3.44
   6  0.999  0.331  0.001-  62 2.79  55 2.79  59 2.79  57 2.80  88 2.82  83 2.82 102 2.83  90 2.83
                            91 2.84 101 2.86  92 2.87  85 2.88  45 3.38  44 3.41  28 3.42  35 3.42
   7  0.999  0.670  0.001-  60 2.79  58 2.79  61 2.79  56 2.80  89 2.82  86 2.82 102 2.83  87 2.83
                            91 2.84 101 2.86  92 2.87  84 2.88  45 3.38  44 3.41  33 3.42  30 3.42
   8  0.999  0.334  0.332-  88 2.81  59 2.81  74 2.81 102 2.82  83 2.82 105 2.82  67 2.83 121 2.83
                            93 2.84 103 2.84 119 2.85 126 2.85  48 3.41  38 3.44  49 3.45  36 3.46
   9  0.999  0.669  0.664-  94 2.78 120 2.79 126 2.79 122 2.79  73 2.80  68 2.80  60 2.82 106 2.86
                            87 2.86 101 2.87 104 2.90  84 2.92  45 3.37  39 3.44  37 3.44  34 3.44
  10  0.999  0.667  0.332-  89 2.81  61 2.81  69 2.81 102 2.82 105 2.82  86 2.82  72 2.83 120 2.83
                            94 2.84 103 2.84 122 2.85 126 2.85  48 3.41  37 3.44  49 3.45  39 3.46
  11  0.999  0.332  0.664-  93 2.78 121 2.79 126 2.79 119 2.79  70 2.80  71 2.80  62 2.82  90 2.86
                           106 2.86 101 2.87 104 2.90  85 2.92  45 3.37  36 3.44  38 3.44  31 3.44
  12  0.333  0.001  0.333-  95 2.81  75 2.81  82 2.81  63 2.82  67 2.82  72 2.82 109 2.83 107 2.83
                           127 2.83  99 2.83 118 2.84 116 2.84  51 3.43  50 3.44  39 3.44  36 3.44
  13  0.665  0.001  0.665- 110 2.81 108 2.81 100 2.81 127 2.81  71 2.83  68 2.83 117 2.83 115 2.83
                            81 2.83  76 2.83  96 2.84  64 2.85  32 3.44  29 3.44  41 3.44  43 3.44
  14  0.332  0.001  0.666- 107 2.81 109 2.81  99 2.81  70 2.82  73 2.82 127 2.82 115 2.83 117 2.83
                            96 2.83  65 2.84  80 2.85  77 2.85  43 3.44  41 3.44  34 3.45  31 3.45
  15  0.666  0.001  0.333-  78 2.81  79 2.81  95 2.82  66 2.82  74 2.82  69 2.82 127 2.83 110 2.83
                           108 2.83 118 2.84 116 2.84 100 2.84  51 3.44  50 3.44  38 3.44  37 3.44
  16  0.329  0.328  0.002-  55 2.74  75 2.76  80 2.78  83 2.78 125 2.80  90 2.80  97 2.80 111 2.80
                           123 2.81  91 2.84 113 2.88  28 3.39  40 3.42  31 3.43  44 3.45  43 3.48
  17  0.668  0.675  0.003- 134 2.47  56 2.74  79 2.75  84 2.76 114 2.77  76 2.78  98 2.78  89 2.79
                           112 2.82  92 2.84 124 2.84  30 3.37  42 3.40  29 3.43  47 3.43  41 3.47
  18  0.668  0.326  0.003- 134 2.47  57 2.74  78 2.75  85 2.76 111 2.77  81 2.78  97 2.78  88 2.79
                           113 2.82  92 2.84 124 2.84  35 3.37  40 3.40  32 3.42  47 3.43  43 3.47
  19  0.329  0.673  0.002-  58 2.74  82 2.76  77 2.78  86 2.78 125 2.80  87 2.80  98 2.80 114 2.80
                           123 2.81  91 2.84 112 2.88  33 3.39  42 3.42  34 3.43  44 3.45  41 3.48
  20  0.330  0.332  0.333-  67 2.78  83 2.79  75 2.79 103 2.79 118 2.81 119 2.81 107 2.81 128 2.86
                           132 2.86 130 2.87 125 2.90 111 2.91  52 3.36  36 3.42  28 3.44  50 3.44
  21  0.668  0.673  0.663- 108 2.73  68 2.75 120 2.77 117 2.78 104 2.79 133 2.80  84 2.81 129 2.81
                            76 2.82 131 2.84 112 2.88  37 3.41  29 3.42  51 3.43  49 3.46  41 3.46
  22  0.668  0.670  0.333-  69 2.78 116 2.79  79 2.79 108 2.80  89 2.81 105 2.82 120 2.82 133 2.84
                           131 2.84 128 2.86 124 2.87 114 2.88  52 3.37  49 3.41  37 3.42  51 3.43
  23  0.329  0.329  0.663- 107 2.75  70 2.75 119 2.76 115 2.79  80 2.80 106 2.81 130 2.81 132 2.82
                            90 2.83 113 2.94 129 2.96 123 2.97  53 3.33  36 3.40  31 3.42  50 3.44
  24  0.668  0.328  0.663- 110 2.73  71 2.75 121 2.77 115 2.78 104 2.79 132 2.80  85 2.81 129 2.81
                            81 2.82 131 2.84 113 2.88  38 3.41  32 3.42  50 3.43  49 3.46  43 3.46
  25  0.330  0.669  0.333-  72 2.78  86 2.79  82 2.79 103 2.79 116 2.81 122 2.81 109 2.81 133 2.86
                           128 2.86 130 2.87 125 2.90 114 2.91  52 3.36  39 3.42  33 3.44  51 3.44
  26  0.329  0.673  0.663- 109 2.75  73 2.75 122 2.76 117 2.79  77 2.80 130 2.81 106 2.81 133 2.82
                            87 2.84 112 2.94 129 2.96 123 2.98  53 3.33  39 3.40  34 3.42  51 3.44
  27  0.668  0.331  0.333-  74 2.78 118 2.79  78 2.79 110 2.80  88 2.81 105 2.82 121 2.82 132 2.84
                           131 2.84 128 2.86 124 2.87 111 2.88  52 3.37  49 3.41  38 3.42  50 3.43
  28  0.165  0.166  0.166-  55 1.98  63 1.98  59 1.98  83 2.01  75 2.01  67 2.03  16 3.39   6 3.42
                            20 3.44   1 3.44   2 3.44   4 3.45  12 3.46   8 3.46
  29  0.832  0.835  0.831-  68 1.95  64 1.97  76 1.99  60 1.99  56 2.05  84 2.07  21 3.42  17 3.43
                             3 3.44  13 3.44   5 3.45   1 3.46   9 3.46   7 3.48
  30  0.833  0.835  0.165-  56 1.97  66 1.98  61 1.99  79 2.00  89 2.01  69 2.04  17 3.37   7 3.42
                             1 3.44   5 3.44  22 3.44   2 3.45  15 3.46  10 3.46
  31  0.165  0.167  0.831-  70 1.96  65 1.99  62 1.99  90 2.01  80 2.02  55 2.04  23 3.42  16 3.43
                             3 3.44  11 3.44   6 3.45  14 3.45   1 3.45   4 3.46
  32  0.832  0.166  0.831-  71 1.95  64 1.97  81 1.99  62 2.00  57 2.05  85 2.07  24 3.42  18 3.42
                            13 3.44   3 3.44   5 3.45   1 3.46  11 3.46   6 3.48
  33  0.165  0.835  0.166-  58 1.98  63 1.98  61 1.98  86 2.01  82 2.01  72 2.03  19 3.39   7 3.42
                            25 3.44   1 3.44   2 3.44   4 3.45  12 3.46  10 3.46
  34  0.165  0.834  0.831-  73 1.96  65 1.99  60 1.99  87 2.01  77 2.02  58 2.04  26 3.42  19 3.43
                             3 3.44   9 3.44   7 3.45  14 3.45   1 3.45   4 3.46
  35  0.833  0.166  0.165-  57 1.97  66 1.98  59 1.99  78 2.00  88 2.01  74 2.04  18 3.37   6 3.42
                             1 3.44   5 3.44  27 3.44   2 3.45  15 3.46   8 3.46
  36  0.165  0.166  0.498-  67 1.96  99 1.98  93 1.98 119 2.01 107 2.01  70 2.05  23 3.40  20 3.42
                             2 3.43  11 3.44  12 3.44   8 3.46   3 3.46  14 3.46
  37  0.833  0.835  0.497-  69 1.95 100 1.98  94 1.99 108 2.00 120 2.01  68 2.06  21 3.41  22 3.42
                             2 3.43   9 3.44  15 3.44  10 3.44   3 3.46  13 3.47
  38  0.833  0.166  0.497-  74 1.95 100 1.98  93 1.99 110 2.00 121 2.01  71 2.06  24 3.41  27 3.42
                             2 3.43  11 3.44  15 3.44   8 3.44   3 3.46  13 3.47
  39  0.165  0.835  0.498-  72 1.96  99 1.98  94 1.99 122 2.01 109 2.01  73 2.05  26 3.40  25 3.42
                             2 3.43   9 3.44  12 3.44  10 3.46   3 3.46  14 3.46
  40  0.499  0.166  0.164-  97 1.96  95 1.97  75 1.98  78 2.00 118 2.04 111 2.07  18 3.40  16 3.42
                             5 3.44   4 3.44  12 3.45  15 3.46  27 3.48  20 3.48
  41  0.499  0.835  0.831- 117 1.95  96 1.97  77 1.98  76 2.00  98 2.05 112 2.09  14 3.44  13 3.44
                             4 3.46  26 3.46  21 3.46   5 3.46  17 3.47  19 3.48
  42  0.499  0.835  0.164-  98 1.96  95 1.97  82 1.98  79 2.00 116 2.04 114 2.07  17 3.40  19 3.42
                             5 3.44   4 3.44  12 3.45  15 3.46  22 3.48  25 3.48
  43  0.499  0.166  0.831- 115 1.95  96 1.97  80 1.98  81 2.00  97 2.05 113 2.09  14 3.44  13 3.44
                             4 3.46  24 3.46  23 3.46   5 3.46  18 3.47  16 3.48
  44  0.162  0.500  0.161-  91 1.92 102 1.95  83 1.99  86 1.99 103 2.09 125 2.12   6 3.41   7 3.41
                            16 3.45  19 3.45   8 3.46  10 3.46  20 3.51  25 3.51
  45  0.851  0.501  0.832- 101 1.80 104 1.92  85 1.95  84 1.95  92 2.02  11 3.37   9 3.37   6 3.38
                             7 3.38  24 3.63  21 3.63  17 3.64  18 3.64
  46  0.167  0.501  0.830- 106 1.90  87 1.97  90 1.98 101 1.99 123 2.00  91 2.06  23 3.46  26 3.46
                             9 3.48  11 3.48  19 3.50  16 3.50   7 3.52   6 3.52
  47  0.830  0.501  0.162-  92 1.97  89 1.98  88 1.98 124 1.99 102 2.04 105 2.07  17 3.43  18 3.43
                             7 3.46   6 3.46  22 3.47  27 3.47  10 3.49   8 3.49
  48  0.162  0.501  0.496- 103 1.92 126 1.94 122 1.99 119 1.99 130 2.09 106 2.11  10 3.41   8 3.41
                            25 3.45  20 3.45   9 3.46  11 3.46  23 3.50  26 3.50
  49  0.828  0.500  0.495- 105 1.92 131 1.93 121 1.99 120 1.99 126 2.07 104 2.15  27 3.41  22 3.41
                             8 3.45  10 3.45  24 3.46  21 3.46  11 3.51   9 3.51
  50  0.499  0.167  0.497- 118 1.96 127 1.99 107 1.99 110 2.00 132 2.01 115 2.07  27 3.43  24 3.43
                            12 3.44  15 3.44  23 3.44  20 3.44  13 3.47  14 3.47
  51  0.499  0.834  0.497- 116 1.96 127 1.99 109 1.99 108 2.00 133 2.01 117 2.07  22 3.43  21 3.43
                            12 3.43  15 3.44  26 3.44  25 3.44  13 3.46  14 3.47
  52  0.499  0.500  0.185- 128 1.81 125 1.93 111 1.95 114 1.95 124 2.00  20 3.36  25 3.36  27 3.37
                            22 3.37  16 3.63  19 3.63  17 3.64  18 3.64
  53  0.484  0.501  0.818- 134 1.80 123 1.82 129 1.82 112 1.93 113 1.93  23 3.33  26 3.33  19 3.54
                            16 3.54  24 3.55  21 3.55  17 3.76  18 3.76
  54  0.497  0.501  0.502- 130 1.92 133 1.98 132 1.98 128 1.99 129 2.01 131 2.04  26 3.46  23 3.46
                            25 3.48  20 3.49  21 3.49  24 3.49  22 3.52  27 3.52
  55  0.166  0.167  0.001-  28 1.98  31 2.04  16 2.74   6 2.79   4 2.81   1 2.82
  56  0.833  0.834  0.002-  30 1.97  29 2.05  17 2.74   7 2.80   1 2.81   5 2.82
  57  0.833  0.167  0.002-  35 1.97  32 2.05  18 2.74   6 2.80   1 2.81   5 2.82
  58  0.166  0.834  0.001-  33 1.98  34 2.04  19 2.74   7 2.79   4 2.81   1 2.82
  59  1.000  0.167  0.167-  28 1.98  35 1.99   6 2.79   8 2.81   2 2.81   1 2.83
  60  0.998  0.832  0.834-  34 1.99  29 1.99   7 2.79   9 2.82   1 2.83   3 2.85
  61  1.000  0.834  0.167-  33 1.98  30 1.99   7 2.79  10 2.81   2 2.81   1 2.83
  62  0.998  0.169  0.834-  31 1.99  32 2.00   6 2.79  11 2.82   1 2.83   3 2.85
  63  0.166  0.001  0.167-  28 1.98  33 1.98  12 2.82   2 2.82   4 2.83   1 2.84
  64  0.833  0.001  0.834-  32 1.97  29 1.97   1 2.81   5 2.82   3 2.83  13 2.85
  65  0.165  0.000  0.834-  34 1.99  31 1.99   1 2.81   4 2.81   3 2.83  14 2.84
  66  0.833  0.001  0.168-  30 1.98  35 1.98   2 2.81  15 2.82   1 2.84   5 2.84
  67  0.166  0.167  0.335-  36 1.96  28 2.03  20 2.78   2 2.82  12 2.82   8 2.83
  68  0.833  0.834  0.669-  29 1.95  37 2.06  21 2.75   9 2.80   3 2.82  13 2.83
  69  0.833  0.834  0.335-  37 1.95  30 2.04  22 2.78  10 2.81   2 2.82  15 2.82
  70  0.166  0.167  0.668-  31 1.96  36 2.05  23 2.75  11 2.80   3 2.82  14 2.82
  71  0.833  0.167  0.669-  32 1.95  38 2.06  24 2.75  11 2.80   3 2.82  13 2.83
  72  0.166  0.834  0.335-  39 1.96  33 2.03  25 2.78   2 2.82  12 2.82  10 2.83
  73  0.166  0.834  0.668-  34 1.96  39 2.05  26 2.75   9 2.80   3 2.82  14 2.82
  74  0.833  0.167  0.335-  38 1.95  35 2.04  27 2.78   8 2.81   2 2.82  15 2.82
  75  0.333  0.167  0.168-  40 1.98  28 2.01  16 2.76  20 2.79  12 2.81   4 2.84
  76  0.666  0.834  0.834-  29 1.99  41 2.00  17 2.78   5 2.81  21 2.82  13 2.83
  77  0.334  0.832  0.834-  41 1.98  34 2.02  19 2.78  26 2.80   4 2.82  14 2.85
  78  0.666  0.167  0.168-  40 2.00  35 2.00  18 2.75  27 2.79  15 2.81   5 2.83
  79  0.666  0.834  0.168-  42 2.00  30 2.00  17 2.75  22 2.79  15 2.81   5 2.83
  80  0.334  0.169  0.834-  43 1.98  31 2.02  16 2.78  23 2.80   4 2.82  14 2.85
  81  0.666  0.167  0.834-  32 1.99  43 2.00  18 2.78   5 2.81  24 2.82  13 2.83
  82  0.333  0.834  0.168-  42 1.98  33 2.01  19 2.76  25 2.79  12 2.81   4 2.84
  83  0.166  0.334  0.167-  44 1.99  28 2.01  16 2.78  20 2.79   8 2.82   6 2.82
  84  0.826  0.662  0.835-  45 1.95  29 2.07  17 2.76  21 2.81   7 2.88   9 2.92
  85  0.826  0.339  0.835-  45 1.95  32 2.07  18 2.76  24 2.81   6 2.88  11 2.92
  86  0.166  0.667  0.167-  44 1.99  33 2.01  19 2.78  25 2.79  10 2.82   7 2.82
  87  0.166  0.666  0.834-  46 1.97  34 2.01  19 2.80   7 2.83  26 2.84   9 2.86
  88  0.833  0.334  0.167-  47 1.98  35 2.01  18 2.79  27 2.81   8 2.81   6 2.82
  89  0.833  0.667  0.167-  47 1.98  30 2.01  17 2.79  22 2.81  10 2.81   7 2.82
  90  0.166  0.335  0.834-  46 1.98  31 2.01  16 2.80   6 2.83  23 2.83  11 2.86
  91  0.165  0.501  0.002-  44 1.92  46 2.06   7 2.84   6 2.84  16 2.84  19 2.84
  92  0.829  0.501  0.999-  47 1.97  45 2.02  17 2.84  18 2.84   7 2.87   6 2.87
  93  0.999  0.167  0.500-  36 1.98  38 1.99  11 2.78   3 2.81   2 2.83   8 2.84
  94  0.999  0.834  0.500-  39 1.99  37 1.99   9 2.78   3 2.81   2 2.83  10 2.84
  95  0.499  0.001  0.167-  40 1.97  42 1.97  12 2.81  15 2.82   5 2.84   4 2.85
  96  0.499  0.000  0.833-  41 1.97  43 1.97   4 2.82   5 2.83  14 2.83  13 2.84
  97  0.499  0.167  0.001-  40 1.96  43 2.05  18 2.78  16 2.80   5 2.82   4 2.82
  98  0.499  0.834  0.001-  42 1.96  41 2.05  17 2.78  19 2.80   5 2.82   4 2.82
  99  0.166  0.001  0.500-  39 1.98  36 1.98  14 2.81   3 2.82   2 2.83  12 2.83
 100  0.833  0.001  0.501-  38 1.98  37 1.98  13 2.81   3 2.82   2 2.84  15 2.84
 101  0.001  0.501  0.833-  45 1.80  46 1.99   6 2.86   7 2.86  11 2.87   9 2.87
 102  1.000  0.501  0.166-  44 1.95  47 2.04  10 2.82   8 2.82   6 2.83   7 2.83
 103  0.168  0.501  0.336-  48 1.92  44 2.09  25 2.79  20 2.79  10 2.84   8 2.84
 104  0.825  0.501  0.675-  45 1.92  49 2.15  21 2.79  24 2.79  11 2.90   9 2.90
 105  0.832  0.501  0.335-  49 1.92  47 2.07  10 2.82   8 2.82  22 2.82  27 2.82
 106  0.169  0.501  0.672-  46 1.90  48 2.11  23 2.81  26 2.81   9 2.86  11 2.86
 107  0.333  0.167  0.500-  50 1.99  36 2.01  23 2.75  20 2.81  14 2.81  12 2.83
 108  0.666  0.834  0.501-  51 2.00  37 2.00  21 2.73  22 2.80  13 2.81  15 2.83
 109  0.333  0.834  0.500-  51 1.99  39 2.01  26 2.75  25 2.81  14 2.81  12 2.83
 110  0.666  0.167  0.501-  50 2.00  38 2.00  24 2.73  27 2.80  13 2.81  15 2.83
 111  0.500  0.339  0.161-  52 1.95  40 2.07  18 2.77  16 2.80  27 2.88  20 2.91
 112  0.502  0.660  0.836-  53 1.93  41 2.09  17 2.82  19 2.88  21 2.88  26 2.94
 113  0.502  0.341  0.836-  53 1.93  43 2.09  18 2.82  16 2.88  24 2.88  23 2.94
 114  0.500  0.662  0.161-  52 1.95  42 2.07  17 2.77  19 2.80  22 2.88  25 2.91
 115  0.499  0.169  0.669-  43 1.95  50 2.07  24 2.78  23 2.79  13 2.83  14 2.83
 116  0.499  0.832  0.334-  51 1.96  42 2.04  22 2.79  25 2.81  15 2.84  12 2.84
 117  0.499  0.832  0.669-  41 1.95  51 2.07  21 2.78  26 2.79  13 2.83  14 2.83
 118  0.499  0.169  0.334-  50 1.96  40 2.04  27 2.79  20 2.81  15 2.84  12 2.84
 119  0.166  0.334  0.501-  48 1.99  36 2.01  23 2.76  11 2.79  20 2.81   8 2.85
 120  0.833  0.667  0.501-  49 1.99  37 2.01  21 2.77   9 2.79  22 2.82  10 2.83
 121  0.833  0.334  0.501-  49 1.99  38 2.01  24 2.77  11 2.79  27 2.82   8 2.83
 122  0.166  0.667  0.501-  48 1.99  39 2.01  26 2.76   9 2.79  25 2.81  10 2.85
 123  0.334  0.500  0.842-  53 1.82  46 2.00  16 2.81  19 2.81  23 2.97  26 2.98
 124  0.664  0.501  0.164-  47 1.99  52 2.00  17 2.84  18 2.84  22 2.87  27 2.87
 125  0.339  0.501  0.160-  52 1.93  44 2.12  16 2.80  19 2.80  20 2.90  25 2.90
 126  0.001  0.501  0.503-  48 1.94  49 2.07   9 2.79  11 2.79  10 2.85   8 2.85
 127  0.499  0.000  0.500-  51 1.99  50 1.99  13 2.81  14 2.82  15 2.83  12 2.83
 128  0.499  0.500  0.336-  52 1.81  54 1.99  20 2.86  25 2.86  27 2.86  22 2.86
 129  0.508  0.501  0.668-  53 1.82  54 2.01  24 2.81  21 2.81  23 2.96  26 2.96
 130  0.337  0.501  0.503-  54 1.92  48 2.09  23 2.81  26 2.81  25 2.87  20 2.87
 131  0.667  0.500  0.500-  49 1.93  54 2.04  24 2.84  21 2.84  27 2.84  22 2.84
 132  0.500  0.335  0.501-  54 1.98  50 2.01  24 2.80  23 2.82  27 2.84  20 2.86
 133  0.500  0.666  0.501-  54 1.98  51 2.01  21 2.80  26 2.82  22 2.84  25 2.86
 134  0.589  0.500  0.924-  53 1.80  18 2.47  17 2.47
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    16.9603781230
 B/A-ratio  =     0.7040297020
 C/A-ratio  =     1.5824418689
 COS(beta)  =    -0.9488148508
  
  Lattice vectors:
  
 A1 = ( -11.9754589517,   0.0000000000, -12.0101127793)
 A2 = (   0.0000000000, -11.9406099565,   0.0000000000)
 A3 = (  11.9779856986,   0.0000000000,  24.0176958219)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


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


The constrained configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


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


The magnetic configuration has the point symmetry C_1 .


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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     14 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.333333  0.000000  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.333333  0.333333  0.000000      2.000000
 -0.333333  0.333333 -0.000000      2.000000
  0.000000  0.000000  0.333333      2.000000
  0.333333  0.000000  0.333333      2.000000
 -0.333333  0.000000  0.333333      2.000000
  0.000000  0.333333  0.333333      2.000000
  0.333333  0.333333  0.333333      2.000000
 -0.333333  0.333333  0.333333      2.000000
  0.000000 -0.333333  0.333333      2.000000
  0.333333 -0.333333  0.333333      2.000000
 -0.333333 -0.333333  0.333333      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.027841  0.000000 -0.000006      2.000000
  0.000000  0.027916  0.000000      2.000000
  0.027841  0.027916 -0.000006      2.000000
 -0.027841  0.027916  0.000006      2.000000
 -0.000006  0.000000  0.027760      2.000000
  0.027835  0.000000  0.027754      2.000000
 -0.027846  0.000000  0.027766      2.000000
 -0.000006  0.027916  0.027760      2.000000
  0.027835  0.027916  0.027754      2.000000
 -0.027846  0.027916  0.027766      2.000000
 -0.000006 -0.027916  0.027760      2.000000
  0.027835 -0.027916  0.027754      2.000000
 -0.027846 -0.027916  0.027766      2.000000
 
 TETIRR: Found     78 inequivalent tetrahedra from      162


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




 Dimension of arrays:
   k-points           NKPTS =     14   k-points in BZ     NKDIM =     14   number of bands    NBANDS=    708
   number of dos      NEDOS =  10000   number of ions     NIONS =    134
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 343000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12705
   dimension x,y,z NGX =    70 NGY =   70 NGZ =   70
   dimension x,y,z NGXF=   140 NGYF=  140 NGZF=  140
   support grid    NGXF=   140 NGYF=  140 NGZF=  140
   ions per type =              27  27  79   1
   NGX,Y,Z   is equivalent  to a cutoff of   9.72,  9.75,  9.69 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  19.44, 19.49, 19.38 a.u.

 SYSTEM =  BaTiO79H1V1                             
 POSCAR =  Ba Ti  O  H                             

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      2    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
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  500.0 eV  36.75 Ry    6.06 a.u.  21.83 21.77 21.89*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    400;   NELMIN=  3; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-06   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     =    4 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-05   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 =****** mass=  -0.328E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 137.33 47.88 16.00  1.00
  Ionic Valenz
   ZVAL   =  10.00 12.00  6.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =    1069.0000    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
   ISMEAR =    -5;   SIGMA  =   0.05  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     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.35E-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      12.81        86.45
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.397998  2.641833 26.591202  1.954398
  Thomas-Fermi vector in A             =   2.521199
 
 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       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 Exchange correlation treatment:
   GGA     =    PS    GGA type
   LEXCH   =    14    internal setting for exchange type
   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
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser 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
 
 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



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


 Static calculation
 charge density and potential will be updated during run
 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          173
 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  :      500.00
  volume of cell :     1716.65
      direct lattice vectors                 reciprocal lattice vectors
    11.972932205  0.000000000  0.002529737     0.083521733  0.000000000 -0.000017575
     0.000000000 11.940609956  0.000000000     0.000000000  0.083747816  0.000000000
     0.002526747  0.000000000 12.007583043    -0.000017596  0.000000000  0.083280710

  length of vectors
    11.972932472 11.940609956 12.007583308     0.083521735  0.083747816  0.083280712


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.037
   0.02784058  0.00000000 -0.00000586       0.074
   0.00000000  0.02791594  0.00000000       0.074
   0.02784058  0.02791594 -0.00000586       0.074
  -0.02784058  0.02791594  0.00000586       0.074
  -0.00000587  0.00000000  0.02776024       0.074
   0.02783471  0.00000000  0.02775438       0.074
  -0.02784644  0.00000000  0.02776610       0.074
  -0.00000587  0.02791594  0.02776024       0.074
   0.02783471  0.02791594  0.02775438       0.074
  -0.02784644  0.02791594  0.02776610       0.074
  -0.00000587 -0.02791594  0.02776024       0.074
   0.02783471 -0.02791594  0.02775438       0.074
  -0.02784644 -0.02791594  0.02776610       0.074
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.037
   0.33333333  0.00000000  0.00000000       0.074
   0.00000000  0.33333333  0.00000000       0.074
   0.33333333  0.33333333  0.00000000       0.074
  -0.33333333  0.33333333 -0.00000000       0.074
   0.00000000  0.00000000  0.33333333       0.074
   0.33333333  0.00000000  0.33333333       0.074
  -0.33333333  0.00000000  0.33333333       0.074
   0.00000000  0.33333333  0.33333333       0.074
   0.33333333  0.33333333  0.33333333       0.074
  -0.33333333  0.33333333  0.33333333       0.074
   0.00000000 -0.33333333  0.33333333       0.074
   0.33333333 -0.33333333  0.33333333       0.074
  -0.33333333 -0.33333333  0.33333333       0.074
 
 position of ions in fractional coordinates (direct lattice) 
   0.99927168  0.00050173  0.99928402
   0.99923260  0.00050173  0.33275128
   0.99922081  0.00050474  0.66619926
   0.33157034  0.00050674  0.99906626
   0.66607029  0.00050296  0.99969120
   0.99946303  0.33078163  0.00139977
   0.99946430  0.67022505  0.00140030
   0.99856984  0.33403796  0.33218464
   0.99941135  0.66936252  0.66351328
   0.99856818  0.66696644  0.33218044
   0.99939376  0.33165100  0.66351474
   0.33257343  0.00050718  0.33280645
   0.66548741  0.00050744  0.66513125
   0.33215115  0.00052450  0.66574547
   0.66572678  0.00050839  0.33277843
   0.32890219  0.32820103  0.00196373
   0.66841164  0.67497087  0.00259187
   0.66841376  0.32602516  0.00259398
   0.32890691  0.67280846  0.00195842
   0.32976323  0.33160301  0.33328421
   0.66815256  0.67278553  0.66260305
   0.66764642  0.67018468  0.33326167
   0.32921413  0.32864285  0.66308064
   0.66814373  0.32822551  0.66260455
   0.32976848  0.66940922  0.33328188
   0.32932088  0.67250149  0.66305318
   0.66764495  0.33081807  0.33326179
   0.16509804  0.16615997  0.16593244
   0.83178778  0.83534417  0.83108812
   0.83304801  0.83505032  0.16532672
   0.16470142  0.16692455  0.83147267
   0.83174675  0.16564078  0.83109113
   0.16507520  0.83483210  0.16592670
   0.16474828  0.83416080  0.83146692
   0.83307322  0.16595842  0.16533119
   0.16506320  0.16613689  0.49759901
   0.83339900  0.83481266  0.49729095
   0.83337450  0.16617955  0.49729591
   0.16508514  0.83488891  0.49759018
   0.49866392  0.16559620  0.16426444
   0.49872980  0.83549253  0.83112331
   0.49864327  0.83539606  0.16426636
   0.49867840  0.16556033  0.83110943
   0.16238358  0.50049860  0.16144092
   0.85050372  0.50050038  0.83220682
   0.16728206  0.50055270  0.82991163
   0.82954604  0.50050560  0.16246649
   0.16249464  0.50052278  0.49560284
   0.82842434  0.50049767  0.49524450
   0.49886623  0.16689944  0.49695201
   0.49890643  0.83419372  0.49693972
   0.49854030  0.50049927  0.18517179
   0.48404522  0.50051006  0.81808735
   0.49667126  0.50053418  0.50154711
   0.16610562  0.16744099  0.00144568
   0.83299148  0.83433176  0.00159565
   0.83299462  0.16666966  0.00159357
   0.16610772  0.83356049  0.00144612
   0.99952011  0.16709159  0.16737730
   0.99831038  0.83156207  0.83385601
   0.99953076  0.83391114  0.16737580
   0.99832912  0.16943106  0.83385754
   0.16603697  0.00050466  0.16727045
   0.83292958  0.00050177  0.83369591
   0.16527248  0.00048697  0.83386184
   0.83281633  0.00050113  0.16753825
   0.16575338  0.16703119  0.33462222
   0.83289974  0.83360669  0.66876134
   0.83281669  0.83394332  0.33498674
   0.16561412  0.16716402  0.66815573
   0.83290574  0.16739914  0.66876086
   0.16575339  0.83397840  0.33462254
   0.16561505  0.83384679  0.66815626
   0.83281626  0.16706164  0.33498611
   0.33312491  0.16739275  0.16752480
   0.66594524  0.83437941  0.83370227
   0.33350528  0.83240911  0.83370629
   0.66581204  0.16677926  0.16762277
   0.66582411  0.83422182  0.16762112
   0.33352457  0.16859632  0.83370734
   0.66596793  0.16662485  0.83369889
   0.33313881  0.83361160  0.16752436
   0.16634880  0.33432377  0.16749019
   0.82626847  0.66213400  0.83498475
   0.82627355  0.33888180  0.83498166
   0.16635144  0.66668908  0.16748934
   0.16627064  0.66588558  0.83420581
   0.83258725  0.33437972  0.16713772
   0.83259107  0.66662125  0.16713724
   0.16626616  0.33508759  0.83420565
   0.16521320  0.50050481  0.00180879
   0.82918534  0.50050417  0.99868103
   0.99932555  0.16700304  0.50034879
   0.99931712  0.83400537  0.50034769
   0.49900756  0.00050294  0.16745906
   0.49878607  0.00049882  0.83332229
   0.49895070  0.16664735  0.00144977
   0.49895049  0.83435999  0.00144543
   0.16571405  0.00050423  0.50030567
   0.83269686  0.00050594  0.50066141
   0.00119589  0.50050233  0.83349095
   0.99993679  0.50050165  0.16595224
   0.16824747  0.50051118  0.33574643
   0.82527219  0.50051020  0.67464810
   0.83171906  0.50050405  0.33498879
   0.16898980  0.50051313  0.67153468
   0.33270772  0.16713857  0.50022214
   0.66597751  0.83360098  0.50062236
   0.33270257  0.83387895  0.50021097
   0.66598804  0.16740839  0.50062863
   0.50008907  0.33883752  0.16101609
   0.50233256  0.66035776  0.83648612
   0.50233110  0.34062762  0.83647953
   0.50008914  0.66217340  0.16101628
   0.49911081  0.16854759  0.66906938
   0.49917553  0.83174314  0.33384147
   0.49912198  0.83246478  0.66906667
   0.49916722  0.16926152  0.33384663
   0.16618419  0.33404754  0.50070079
   0.83303227  0.66677557  0.50080327
   0.83303638  0.33424045  0.50080482
   0.16618940  0.66696629  0.50070150
   0.33406377  0.50049761  0.84238718
   0.66375792  0.50050666  0.16354227
   0.33934775  0.50050390  0.15977123
   0.00078572  0.50051038  0.50269206
   0.49924932  0.00049160  0.49980229
   0.49908710  0.50049999  0.33556041
   0.50778535  0.50050411  0.66823428
   0.33650995  0.50051286  0.50318326
   0.66695830  0.50049906  0.49955383
   0.49962557  0.33502691  0.50061282
   0.49963588  0.66595451  0.50060670
   0.58941066  0.50049230  0.92441452
 
 position of ions in cartesian coordinates  (Angst):
  11.96673702  0.00599094 12.00151377
  11.96458494  0.00599100  3.99806647
  11.96528632  0.00602691  8.00197074
   3.97239363  0.00605074 11.99720982
   7.97734040  0.00600560 12.00556011
  11.96650667  3.94973437  0.01933622
  11.96652178  8.00289585  0.01934256
  11.95664834  3.98861699  3.99126071
  11.96756088  7.99259678  7.96971903
  11.95662846  7.96398612  3.99121030
  11.96735026  3.96011526  7.96973652
   3.98272008  0.00605606  3.99704235
   7.96951632  0.00605911  7.98830221
   3.97850535  0.00626281  7.99483432
   7.97154247  0.00607047  3.99754869
   3.93792858  3.91892051  0.02441172
   8.00285383  8.05956393  0.03281296
   8.00287918  3.89293923  0.03283833
   3.93798503  8.03374337  0.02434793
   3.94907489  3.95954218  4.00277207
   8.00141956  8.03346964  7.95795142
   7.99452742  8.00241381  4.00335614
   3.94333390  3.92419605  7.96282869
   8.00131384  3.91921275  7.95796937
   3.94913773  7.99315434  4.00274403
   3.94461199  8.03007804  7.96249920
   7.99450982  3.95016953  4.00335759
   1.97712690  1.98405135  1.99286517
   9.96103865  9.97451891  9.98146381
   9.97444514  9.97101014  1.98728173
   1.97405983  1.99318100  9.98439377
   9.96054741  1.97785199  9.98149986
   1.97685342  9.96840449  1.99279627
   1.97462089  9.96038871  9.98432486
   9.97474693  1.98164480  1.98733545
   1.97754786  1.98377576  5.97537896
   9.97948631  9.96817236  5.97337067
   9.97919297  1.98428517  5.97343017
   1.97781046  9.96908283  5.97527301
   5.97088442  1.97731969  1.97368045
   5.97335808  9.97629044  9.98104377
   5.97063709  9.97513856  1.97370338
   5.97274262  1.97689138  9.98087697
   1.94461547  5.97625860  1.93892609
  10.18512617  5.97627981  9.99494404
   2.00495371  5.97690460  9.96565599
   9.93250900  5.97634210  1.95292842
   1.94678962  5.97654724  5.95140328
   9.91991986  5.97624744  5.94878515
   5.97414716  1.99288110  5.96845449
   5.97462845  9.96078179  5.96830712
   5.96945708  5.97626653  2.22472686
   5.79750775  5.97639536  9.82447625
   5.94787865  5.97668344  6.02362506
   1.98877493  1.99934753  0.01777933
   9.97335459  9.96243012  0.02126720
   9.97339219  1.99013743  0.02124222
   1.98880012  9.95322075  0.01778463
  11.96760945  1.99517553  2.01232529
  11.95480947  9.92935838 10.01512079
  11.96773691  9.95740768  2.01230738
  11.95503382  2.02311024 10.01513920
   1.98837203  0.00602592  2.00893379
   9.97471594  0.00599150 10.01277996
   1.98090321  0.00581466 10.01308339
   9.97167675  0.00598374  2.01383622
   1.98539949  1.99445430  4.01842335
   9.97394188  9.95377229  8.03231429
   9.97210422  9.95779190  4.02448786
   1.98457487  1.99604040  8.02335437
   9.97401372  1.99884782  8.03230854
   1.98539959  9.95821084  4.01842723
   1.98458598  9.95663927  8.02336077
   9.97209907  1.99481788  4.02448030
   3.98890520  1.99877159  2.01241072
   7.97542375  9.96299904 10.01243388
   3.99514262  9.93947252 10.01164122
   7.97214598  1.99144606  2.01442868
   7.97229050  9.96111739  2.01440882
   3.99537358  2.01314290 10.01165387
   7.97569537  1.98960232 10.01239339
   3.98907172  9.95383098  2.01240542
   1.99210614  3.99202973  2.01157321
   9.89496616  7.90628387 10.02823901
   9.89502700  4.04645544 10.02820189
   1.99213770  7.96067428  2.01156299
   1.99285488  7.95108000 10.01721620
   9.96893305  3.99269776  2.00902625
   9.96897871  7.95986437  2.00902058
   1.99280133  4.00115019 10.01721421
   1.97809102  5.97633272  0.02213718
   9.93030323  5.97632507 11.99384305
  11.96612131  1.99411817  6.01050763
  11.96602041  9.95853281  6.01049447
   5.97500684  0.00600539  2.01204091
   5.97403736  0.00595620 10.00744842
   5.97390657  1.98987099  0.01867040
   5.97390409  9.96276721  0.01861830
   1.98534724  0.00602077  6.00788115
   9.97108807  0.00604119  6.01383998
   0.01642428  5.97630314 10.00821485
  11.97259469  5.97629497  1.99521492
   2.01526385  5.97640875  4.03192876
   9.88263263  5.97639707  8.10298082
   9.95896240  5.97632360  4.02450974
   2.02500021  5.97643212  8.06393592
   3.98475089  1.99573652  6.00730053
   7.97496852  9.95370412  6.01294926
   3.98468925  9.95702327  6.00716645
   7.97509456  1.99895830  6.01302463
   5.98793936  4.04592669  1.93467911
   6.01650729  7.88507447 10.04544735
   6.01648982  4.06730161 10.04536821
   5.98794024  7.90675431  1.93468150
   5.97751050  2.01256103  8.03516873
   5.97743831  9.93152041  4.00989197
   5.97764421  9.94013718  8.03513629
   5.97733881  2.02108580  4.00995389
   1.99097716  3.98873135  6.01262669
   9.97510432  7.96170703  6.01554420
   9.97515355  3.99103481  6.01556285
   1.99103951  7.96398435  6.01263522
   4.00185133  5.97624677 10.11587906
   7.94754176  5.97635486  1.96542654
   4.06339135  5.97632190  1.91932481
   0.01067760  5.97639920  6.03611869
   5.97874119  0.00587003  6.00268051
   5.97638394  5.97627513  4.03053206
   6.08136801  5.97632435  8.02516318
   4.03028221  5.97642880  6.04286605
   7.98670875  5.97626412  6.00012127
   5.98324800  4.00042572  6.01241396
   5.98337138  7.95190308  6.01234046
   7.05930969  5.97618334 11.10147521
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   43611
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:   43568
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:   43550
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:   43605
 k-point  5 :  -0.3333 0.3333-0.0000  plane waves:   43605
 k-point  6 :   0.0000 0.0000 0.3333  plane waves:   43584
 k-point  7 :   0.3333 0.0000 0.3333  plane waves:   43615
 k-point  8 :  -0.3333 0.0000 0.3333  plane waves:   43603
 k-point  9 :   0.0000 0.3333 0.3333  plane waves:   43612
 k-point 10 :   0.3333 0.3333 0.3333  plane waves:   43590
 k-point 11 :  -0.3333 0.3333 0.3333  plane waves:   43591
 k-point 12 :   0.0000-0.3333 0.3333  plane waves:   43612
 k-point 13 :   0.3333-0.3333 0.3333  plane waves:   43590
 k-point 14 :  -0.3333-0.3333 0.3333  plane waves:   43591

 maximum and minimum number of plane-waves per node :      2784     2682

 maximum number of plane-waves:     43615
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   22   IZMAX=   21
   IXMIN=  -22   IYMIN=  -22   IZMIN=  -22


 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   533465. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      28419. kBytes
   fftplans  :       3994. kBytes
   grid      :      11491. kBytes
   one-center:        279. kBytes
   wavefun   :     459282. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 43   NGY = 43   NGZ = 43
  (NGX  =140   NGY  =140   NGZ  =140)
  gives a total of  79507 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron    1069.0000000 magnetization     134.0000000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          845 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.148
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0063: real time    0.0064


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


    POTLOK:  cpu time    0.1223: real time    0.1637
    SETDIJ:  cpu time    0.0300: real time    0.0303
     EDDAV:  cpu time  248.8150: real time  250.3511
 BZINTS: Fermi energy: 23.277448;********** electrons
         Band energy:4508.743173;  BLOECHL correction: -0.023835
       DOS:  cpu time    0.2565: real time    0.2802
    --------------------------------------------
      LOOP:  cpu time  249.2239: real time  250.8253

 eigenvalue-minimisations  : 39648
 total energy-change (2. order) : 0.1403183E+05  (-0.4976199E+05)
 number of electron    1069.0000000 magnetization     134.0000000
 augmentation part     1069.0000000 magnetization     134.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74945.36049028
  -Hartree energ DENC   =    -23420.15964449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4655.89566393
  PAW double counting   =     75430.87811200   -74922.77274428
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      4508.74317285
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     14031.83439196 eV

  energy without entropy =    14031.83439196  energy(sigma->0) =    14031.83439196


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




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


     EDDAV:  cpu time  258.5460: real time  259.9855
 BZINTS: Fermi energy: 10.303584;********** electrons
         Band energy:***********;  BLOECHL correction: -0.029954
       DOS:  cpu time    0.2288: real time    0.2526
    --------------------------------------------
      LOOP:  cpu time  258.7747: real time  260.2381

 eigenvalue-minimisations  : 40448
 total energy-change (2. order) :-0.1262135E+05  (-0.1164822E+05)
 number of electron    1069.0000000 magnetization     134.0000000
 augmentation part     1069.0000000 magnetization     134.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74945.36049028
  -Hartree energ DENC   =    -23420.15964449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4655.89566393
  PAW double counting   =     75430.87811200   -74922.77274428
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -8112.60469519
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1410.48652393 eV

  energy without entropy =     1410.48652393  energy(sigma->0) =     1410.48652393


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




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


     EDDAV:  cpu time  282.8705: real time  284.4608
 BZINTS: Fermi energy:  8.635928;********** electrons
         Band energy:***********;  BLOECHL correction: -0.031485
       DOS:  cpu time    0.1888: real time    0.2124
    --------------------------------------------
      LOOP:  cpu time  283.0593: real time  284.6731

 eigenvalue-minimisations  : 44432
 total energy-change (2. order) :-0.2498965E+04  (-0.2404936E+04)
 number of electron    1069.0000000 magnetization     134.0000000
 augmentation part     1069.0000000 magnetization     134.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74945.36049028
  -Hartree energ DENC   =    -23420.15964449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4655.89566393
  PAW double counting   =     75430.87811200   -74922.77274428
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10611.56986905
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1088.47864994 eV

  energy without entropy =    -1088.47864994  energy(sigma->0) =    -1088.47864994


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




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


     EDDAV:  cpu time  353.7720: real time  355.7412
 BZINTS: Fermi energy:  8.339263;********** electrons
         Band energy:***********;  BLOECHL correction: -0.037375
       DOS:  cpu time    0.1893: real time    0.2132
    --------------------------------------------
      LOOP:  cpu time  353.9612: real time  355.9544

 eigenvalue-minimisations  : 57488
 total energy-change (2. order) :-0.2360903E+03  (-0.2342704E+03)
 number of electron    1069.0000000 magnetization     134.0000000
 augmentation part     1069.0000000 magnetization     134.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74945.36049028
  -Hartree energ DENC   =    -23420.15964449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4655.89566393
  PAW double counting   =     75430.87811200   -74922.77274428
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10847.66018535
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1324.56896623 eV

  energy without entropy =    -1324.56896623  energy(sigma->0) =    -1324.56896623


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




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


     EDDAV:  cpu time  379.6624: real time  381.7646
 BZINTS: Fermi energy:  8.302307;********** electrons
         Band energy:***********;  BLOECHL correction: -0.036208
       DOS:  cpu time    0.1861: real time    0.2092
    CHARGE:  cpu time    2.5586: real time    2.5702
    MIXING:  cpu time    0.0038: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time  382.4109: real time  384.5481

 eigenvalue-minimisations  : 62016
 total energy-change (2. order) :-0.1725561E+02  (-0.1723765E+02)
 number of electron    1069.0000126 magnetization      88.2579400
 augmentation part      108.8517538 magnetization      89.6027229

 Broyden mixing:
  rms(total) = 0.13677E+02    rms(broyden)= 0.13676E+02
  rms(prec ) = 0.15532E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74945.36049028
  -Hartree energ DENC   =    -23420.15964449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4655.89566393
  PAW double counting   =     75430.87811200   -74922.77274428
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10864.91579512
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1341.82457601 eV

  energy without entropy =    -1341.82457601  energy(sigma->0) =    -1341.82457601


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




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


    POTLOK:  cpu time    0.1134: real time    0.1240
    SETDIJ:  cpu time    0.0292: real time    0.0294
     EDDAV:  cpu time  343.4949: real time  345.5849
 BZINTS: Fermi energy:  5.349033;********** electrons
         Band energy:***********;  BLOECHL correction: -0.104908
       DOS:  cpu time    0.1959: real time    0.2632
    CHARGE:  cpu time    2.5296: real time    2.5414
    MIXING:  cpu time    0.0037: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time  346.3668: real time  348.5467

 eigenvalue-minimisations  : 57528
 total energy-change (2. order) : 0.2618065E+03  (-0.1342355E+03)
 number of electron    1069.0000136 magnetization      64.2173126
 augmentation part      111.9103494 magnetization      60.4284044

 Broyden mixing:
  rms(total) = 0.55632E+01    rms(broyden)= 0.55603E+01
  rms(prec ) = 0.60107E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8200
  0.8200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74945.36049028
  -Hartree energ DENC   =    -23343.18341045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4697.45007687
  PAW double counting   =     87525.24242589   -87147.63010948
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10591.14692316
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1080.01810838 eV

  energy without entropy =    -1080.01810838  energy(sigma->0) =    -1080.01810838


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




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


    POTLOK:  cpu time    0.1093: real time    0.1521
    SETDIJ:  cpu time    0.0291: real time    0.0293
     EDDAV:  cpu time  326.9306: real time  328.7188
 BZINTS: Fermi energy:  6.308543;********** electrons
         Band energy:***********;  BLOECHL correction: -0.074029
       DOS:  cpu time    0.1927: real time    0.2164
    CHARGE:  cpu time    2.4450: real time    2.4563
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time  329.7104: real time  331.5766

 eigenvalue-minimisations  : 55432
 total energy-change (2. order) :-0.2710400E+02  (-0.2819008E+02)
 number of electron    1069.0000127 magnetization      35.7689199
 augmentation part       98.8173763 magnetization      32.5223360

 Broyden mixing:
  rms(total) = 0.38341E+01    rms(broyden)= 0.38339E+01
  rms(prec ) = 0.40067E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8906
  1.1214  0.6598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74945.36049028
  -Hartree energ DENC   =    -23364.50088772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4676.87734783
  PAW double counting   =     94579.28965665   -94202.60379077
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10575.43426433
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1107.12210639 eV

  energy without entropy =    -1107.12210639  energy(sigma->0) =    -1107.12210639


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




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


    POTLOK:  cpu time    0.1079: real time    0.1203
    SETDIJ:  cpu time    0.0290: real time    0.0292
     EDDAV:  cpu time  322.8901: real time  324.7952
 BZINTS: Fermi energy:  5.598117;********** electrons
         Band energy:***********;  BLOECHL correction: -0.088846
       DOS:  cpu time    0.1847: real time    0.2083
    CHARGE:  cpu time    2.3937: real time    2.4052
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time  325.6091: real time  327.5620

 eigenvalue-minimisations  : 55016
 total energy-change (2. order) :-0.5788834E+01  (-0.3220184E+01)
 number of electron    1069.0000130 magnetization      14.3080233
 augmentation part      101.4776734 magnetization      11.5177153

 Broyden mixing:
  rms(total) = 0.15423E+01    rms(broyden)= 0.15422E+01
  rms(prec ) = 0.16533E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2176
  2.0418  0.9974  0.6137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74945.36049028
  -Hartree energ DENC   =    -23103.63636528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4662.18570389
  PAW double counting   =    103721.97089375  -103305.72712285
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10866.95388233
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1112.91094087 eV

  energy without entropy =    -1112.91094087  energy(sigma->0) =    -1112.91094087


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




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


    POTLOK:  cpu time    0.1073: real time    0.1205
    SETDIJ:  cpu time    0.0291: real time    0.0292
     EDDAV:  cpu time  310.5773: real time  312.2897
 BZINTS: Fermi energy:  5.718941;********** electrons
         Band energy:***********;  BLOECHL correction: -0.097340
       DOS:  cpu time    0.1848: real time    0.2908
    CHARGE:  cpu time    2.4007: real time    2.4108
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  313.3034: real time  315.1453

 eigenvalue-minimisations  : 52880
 total energy-change (2. order) :-0.3882621E+01  (-0.1084791E+01)
 number of electron    1069.0000127 magnetization       9.3211791
 augmentation part      100.0234446 magnetization       7.3471112

 Broyden mixing:
  rms(total) = 0.57579E+00    rms(broyden)= 0.57557E+00
  rms(prec ) = 0.64219E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1677
  2.2563  1.0502  0.7657  0.5987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74945.36049028
  -Hartree energ DENC   =    -23115.47257654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4659.21814731
  PAW double counting   =    109577.73672689  -109109.47096921
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10908.05472263
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1116.79356222 eV

  energy without entropy =    -1116.79356222  energy(sigma->0) =    -1116.79356222


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




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


    POTLOK:  cpu time    0.1060: real time    0.1190
    SETDIJ:  cpu time    0.0291: real time    0.0292
     EDDAV:  cpu time  327.2896: real time  329.0699
 BZINTS: Fermi energy:  5.787462;********** electrons
         Band energy:***********;  BLOECHL correction: -0.110912
       DOS:  cpu time    0.1911: real time    0.2151
    CHARGE:  cpu time    2.3973: real time    2.4080
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time  330.0177: real time  331.8458

 eigenvalue-minimisations  : 56472
 total energy-change (2. order) :-0.6087012E+00  (-0.1918859E+00)
 number of electron    1069.0000128 magnetization       4.6121305
 augmentation part       99.4889436 magnetization       3.1832927

 Broyden mixing:
  rms(total) = 0.41686E+00    rms(broyden)= 0.41682E+00
  rms(prec ) = 0.49902E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1917
  2.4668  1.4012  0.9508  0.6134  0.5265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74945.36049028
  -Hartree energ DENC   =    -23181.75428729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4662.56741958
  PAW double counting   =    110506.19103939  -110018.87068482
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10864.78558227
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.40226345 eV

  energy without entropy =    -1117.40226345  energy(sigma->0) =    -1117.40226345


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




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


    POTLOK:  cpu time    0.1076: real time    0.1207
    SETDIJ:  cpu time    0.0291: real time    0.0292
     EDDAV:  cpu time  316.9291: real time  318.6863
 BZINTS: Fermi energy:  5.859017;********** electrons
         Band energy:***********;  BLOECHL correction: -0.112537
       DOS:  cpu time    0.1905: real time    0.2144
    CHARGE:  cpu time    2.4020: real time    2.4143
    MIXING:  cpu time    0.0050: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time  319.6633: real time  321.4700

 eigenvalue-minimisations  : 54416
 total energy-change (2. order) :-0.1835195E+00  (-0.1230923E+00)
 number of electron    1069.0000126 magnetization       2.7349957
 augmentation part       99.0261825 magnetization       1.7750203

 Broyden mixing:
  rms(total) = 0.22448E+00    rms(broyden)= 0.22443E+00
  rms(prec ) = 0.28574E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1793
  2.7588  1.6577  0.9736  0.6435  0.6201  0.4218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74945.36049028
  -Hartree energ DENC   =    -23244.61643711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4665.66034597
  PAW double counting   =    111257.94360099  -110749.00178153
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10826.82134324
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.58578297 eV

  energy without entropy =    -1117.58578297  energy(sigma->0) =    -1117.58578297


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




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


    POTLOK:  cpu time    0.1077: real time    0.1208
    SETDIJ:  cpu time    0.0288: real time    0.0294
     EDDAV:  cpu time  322.6404: real time  324.3863
 BZINTS: Fermi energy:  5.899982;********** electrons
         Band energy:***********;  BLOECHL correction: -0.126972
       DOS:  cpu time    0.1927: real time    0.2297
    CHARGE:  cpu time    2.3792: real time    2.3929
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time  325.3536: real time  327.1638

 eigenvalue-minimisations  : 55808
 total energy-change (2. order) :-0.7026312E-02  (-0.2853635E-01)
 number of electron    1069.0000127 magnetization       2.2361947
 augmentation part       98.8253631 magnetization       1.5053539

 Broyden mixing:
  rms(total) = 0.90167E-01    rms(broyden)= 0.90139E-01
  rms(prec ) = 0.10834E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1146
  2.8603  1.6677  0.9901  0.6684  0.6684  0.5657  0.3816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74945.36049028
  -Hartree energ DENC   =    -23263.91767959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4666.42657656
  PAW double counting   =    111450.72734936  -110931.37832966
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10818.70055790
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.59280928 eV

  energy without entropy =    -1117.59280928  energy(sigma->0) =    -1117.59280928


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




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


    POTLOK:  cpu time    0.1079: real time    0.1205
    SETDIJ:  cpu time    0.0289: real time    0.0291
     EDDAV:  cpu time  326.2213: real time  328.1014
 BZINTS: Fermi energy:  5.898186;********** electrons
         Band energy:***********;  BLOECHL correction: -0.126582
       DOS:  cpu time    0.1885: real time    0.2247
    CHARGE:  cpu time    2.3925: real time    2.4034
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time  328.9441: real time  330.8841

 eigenvalue-minimisations  : 56696
 total energy-change (2. order) : 0.4612393E-03  (-0.5220682E-02)
 number of electron    1069.0000127 magnetization       1.9236170
 augmentation part       98.8411252 magnetization       1.2965143

 Broyden mixing:
  rms(total) = 0.57625E-01    rms(broyden)= 0.57617E-01
  rms(prec ) = 0.68655E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0927
  2.8708  1.7538  0.9633  0.8445  0.8445  0.5920  0.5055  0.3671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74945.36049028
  -Hartree energ DENC   =    -23261.56188055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4666.21845087
  PAW double counting   =    111442.10645659  -110919.94350442
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10823.66170249
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.59234804 eV

  energy without entropy =    -1117.59234804  energy(sigma->0) =    -1117.59234804


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




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


    POTLOK:  cpu time    0.1081: real time    0.1216
    SETDIJ:  cpu time    0.0290: real time    0.0292
     EDDAV:  cpu time  322.6140: real time  324.3344
 BZINTS: Fermi energy:  5.894998;********** electrons
         Band energy:***********;  BLOECHL correction: -0.128822
       DOS:  cpu time    0.1876: real time    0.2116
    CHARGE:  cpu time    2.3840: real time    2.3948
    MIXING:  cpu time    0.0056: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time  325.3282: real time  327.0973

 eigenvalue-minimisations  : 55824
 total energy-change (2. order) :-0.3406409E-02  (-0.2006294E-02)
 number of electron    1069.0000126 magnetization       1.3406009
 augmentation part       98.8633321 magnetization       0.8098629

 Broyden mixing:
  rms(total) = 0.45920E-01    rms(broyden)= 0.45916E-01
  rms(prec ) = 0.52754E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1265
  2.8966  2.2497  1.1185  1.1185  0.8536  0.5971  0.5733  0.4027  0.3284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74945.36049028
  -Hartree energ DENC   =    -23259.46955920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4666.07463271
  PAW double counting   =    111392.57634164  -110868.79550358
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10827.23149798
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.59575445 eV

  energy without entropy =    -1117.59575445  energy(sigma->0) =    -1117.59575445


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




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


    POTLOK:  cpu time    0.1079: real time    0.1218
    SETDIJ:  cpu time    0.0290: real time    0.0291
     EDDAV:  cpu time  318.7822: real time  320.5185
 BZINTS: Fermi energy:  5.891246;********** electrons
         Band energy:***********;  BLOECHL correction: -0.130353
       DOS:  cpu time    0.1878: real time    0.2112
    CHARGE:  cpu time    2.3957: real time    2.4063
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time  321.5080: real time  323.2924

 eigenvalue-minimisations  : 55112
 total energy-change (2. order) :-0.4336756E-02  (-0.1030708E-02)
 number of electron    1069.0000127 magnetization       0.7910576
 augmentation part       98.8894045 magnetization       0.4241385

 Broyden mixing:
  rms(total) = 0.27899E-01    rms(broyden)= 0.27893E-01
  rms(prec ) = 0.30528E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1578
  3.2544  2.6336  1.2460  1.0790  0.8466  0.6823  0.6217  0.5178  0.3734  0.3229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74945.36049028
  -Hartree energ DENC   =    -23258.55751461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4665.98070488
  PAW double counting   =    111308.91294621  -110782.47464201
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10830.71141763
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.60009120 eV

  energy without entropy =    -1117.60009120  energy(sigma->0) =    -1117.60009120


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




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


    POTLOK:  cpu time    0.1080: real time    0.1204
    SETDIJ:  cpu time    0.0290: real time    0.0291
     EDDAV:  cpu time  323.3077: real time  325.2095
 BZINTS: Fermi energy:  5.890722;********** electrons
         Band energy:***********;  BLOECHL correction: -0.129772
       DOS:  cpu time    0.1827: real time    0.2402
    CHARGE:  cpu time    2.3940: real time    2.4126
    MIXING:  cpu time    0.0063: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time  326.0277: real time  328.0182

 eigenvalue-minimisations  : 56304
 total energy-change (2. order) :-0.2049332E-02  (-0.4287119E-03)
 number of electron    1069.0000127 magnetization       0.5602841
 augmentation part       98.8977669 magnetization       0.3269711

 Broyden mixing:
  rms(total) = 0.17904E-01    rms(broyden)= 0.17896E-01
  rms(prec ) = 0.20546E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1407
  3.5274  2.6198  1.3531  0.9595  0.8711  0.6896  0.6896  0.5621  0.5757  0.3872
  0.3131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74945.36049028
  -Hartree energ DENC   =    -23259.16656520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4665.98580194
  PAW double counting   =    111273.98660482  -110745.81908783
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10831.83872622
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.60214054 eV

  energy without entropy =    -1117.60214054  energy(sigma->0) =    -1117.60214054


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




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


    POTLOK:  cpu time    0.1081: real time    0.1203
    SETDIJ:  cpu time    0.0290: real time    0.0291
     EDDAV:  cpu time  323.7419: real time  325.5525
 BZINTS: Fermi energy:  5.891220;********** electrons
         Band energy:***********;  BLOECHL correction: -0.129756
       DOS:  cpu time    0.1902: real time    0.2137
    CHARGE:  cpu time    2.3789: real time    2.3906
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time  326.4545: real time  328.3127

 eigenvalue-minimisations  : 56328
 total energy-change (2. order) :-0.5509516E-03  (-0.2173991E-03)
 number of electron    1069.0000127 magnetization       0.3403367
 augmentation part       98.8962250 magnetization       0.1638309

 Broyden mixing:
  rms(total) = 0.14035E-01    rms(broyden)= 0.14031E-01
  rms(prec ) = 0.16847E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1755
  3.9262  2.5580  1.6016  1.0665  1.0665  0.8492  0.8492  0.6054  0.5272  0.3974
  0.3376  0.3212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74945.36049028
  -Hartree energ DENC   =    -23259.52091113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4666.00449385
  PAW double counting   =    111276.45067613  -110748.08163457
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10831.70514771
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.60269149 eV

  energy without entropy =    -1117.60269149  energy(sigma->0) =    -1117.60269149


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




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


    POTLOK:  cpu time    0.1072: real time    0.1197
    SETDIJ:  cpu time    0.0291: real time    0.0292
     EDDAV:  cpu time  320.0486: real time  321.7626
 BZINTS: Fermi energy:  5.892046;********** electrons
         Band energy:***********;  BLOECHL correction: -0.129812
       DOS:  cpu time    0.1857: real time    0.2087
    CHARGE:  cpu time    2.3699: real time    2.3821
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time  322.7473: real time  324.5091

 eigenvalue-minimisations  : 55752
 total energy-change (2. order) :-0.4750527E-03  (-0.1477930E-03)
 number of electron    1069.0000127 magnetization       0.2243988
 augmentation part       98.8927844 magnetization       0.1042777

 Broyden mixing:
  rms(total) = 0.10150E-01    rms(broyden)= 0.10146E-01
  rms(prec ) = 0.11925E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1715
  4.1923  2.5494  1.8679  1.1001  1.1001  0.8809  0.8809  0.6005  0.5274  0.5274
  0.3772  0.3326  0.2929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74945.36049028
  -Hartree energ DENC   =    -23259.82044076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4666.02566783
  PAW double counting   =    111282.95466663  -110754.78638978
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10831.22650242
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.60316654 eV

  energy without entropy =    -1117.60316654  energy(sigma->0) =    -1117.60316654


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




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


    POTLOK:  cpu time    0.1081: real time    0.1206
    SETDIJ:  cpu time    0.0290: real time    0.0291
     EDDAV:  cpu time  328.0782: real time  329.9068
 BZINTS: Fermi energy:  5.892604;********** electrons
         Band energy:***********;  BLOECHL correction: -0.129620
       DOS:  cpu time    0.1893: real time    0.2132
    CHARGE:  cpu time    2.3836: real time    2.3961
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time  330.7946: real time  332.6724

 eigenvalue-minimisations  : 57240
 total energy-change (2. order) :-0.5059424E-04  (-0.5912472E-04)
 number of electron    1069.0000127 magnetization       0.1008851
 augmentation part       98.8906978 magnetization       0.0166993

 Broyden mixing:
  rms(total) = 0.61672E-02    rms(broyden)= 0.61645E-02
  rms(prec ) = 0.66578E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2088
  4.6376  2.6314  2.2049  1.2742  0.9870  0.9870  0.9048  0.6552  0.6552  0.5549
  0.4446  0.3797  0.3171  0.2898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74945.36049028
  -Hartree energ DENC   =    -23259.85780650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4666.02905986
  PAW double counting   =    111280.45136897  -110752.52022886
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10830.95544256
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.60321713 eV

  energy without entropy =    -1117.60321713  energy(sigma->0) =    -1117.60321713


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




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


    POTLOK:  cpu time    0.1073: real time    0.1195
    SETDIJ:  cpu time    0.0291: real time    0.0292
     EDDAV:  cpu time  312.6573: real time  314.3598
 BZINTS: Fermi energy:  5.893217;********** electrons
         Band energy:***********;  BLOECHL correction: -0.129769
       DOS:  cpu time    0.1846: real time    0.2082
    CHARGE:  cpu time    2.3639: real time    2.3741
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time  315.3495: real time  317.0981

 eigenvalue-minimisations  : 54336
 total energy-change (2. order) :-0.2422503E-03  (-0.3627284E-04)
 number of electron    1069.0000127 magnetization       0.0485857
 augmentation part       98.8893731 magnetization       0.0072985

 Broyden mixing:
  rms(total) = 0.38418E-02    rms(broyden)= 0.38369E-02
  rms(prec ) = 0.42576E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2112
  4.9548  2.7356  2.2928  1.2861  1.0607  1.0607  0.9149  0.6997  0.6656  0.5494
  0.5494  0.4205  0.3729  0.3202  0.2852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74945.36049028
  -Hartree energ DENC   =    -23259.69022795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4666.02134049
  PAW double counting   =    111272.80151192  -110745.21003889
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10830.77587691
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.60345938 eV

  energy without entropy =    -1117.60345938  energy(sigma->0) =    -1117.60345938


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




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


    POTLOK:  cpu time    0.1086: real time    0.1214
    SETDIJ:  cpu time    0.0288: real time    0.0292
     EDDAV:  cpu time  314.4962: real time  316.2131
 BZINTS: Fermi energy:  5.892906;********** electrons
         Band energy:***********;  BLOECHL correction: -0.129715
       DOS:  cpu time    0.1842: real time    0.1984
    CHARGE:  cpu time    2.3714: real time    2.3828
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time  317.1969: real time  318.9528

 eigenvalue-minimisations  : 54712
 total energy-change (2. order) :-0.1736465E-05  (-0.1033738E-04)
 number of electron    1069.0000127 magnetization       0.0247966
 augmentation part       98.8919462 magnetization       0.0033624

 Broyden mixing:
  rms(total) = 0.23548E-02    rms(broyden)= 0.23524E-02
  rms(prec ) = 0.24871E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2209
  5.0206  2.8516  2.2466  1.4336  1.2417  1.0615  1.0330  0.7883  0.7883  0.5919
  0.5919  0.5120  0.3961  0.3731  0.3182  0.2864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74945.36049028
  -Hartree energ DENC   =    -23259.38698471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4666.00722771
  PAW double counting   =    111270.13865637  -110742.70485285
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10830.90733959
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.60346112 eV

  energy without entropy =    -1117.60346112  energy(sigma->0) =    -1117.60346112


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




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


    POTLOK:  cpu time    0.1087: real time    0.1219
    SETDIJ:  cpu time    0.0292: real time    0.0293
     EDDAV:  cpu time  307.1745: real time  308.8105
 BZINTS: Fermi energy:  5.892711;********** electrons
         Band energy:***********;  BLOECHL correction: -0.129742
       DOS:  cpu time    0.1873: real time    0.2107
    CHARGE:  cpu time    2.3569: real time    2.3674
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time  309.8644: real time  311.5478

 eigenvalue-minimisations  : 53088
 total energy-change (2. order) :-0.2580421E-04  (-0.4597460E-05)
 number of electron    1069.0000127 magnetization       0.0085587
 augmentation part       98.8929985 magnetization      -0.0010028

 Broyden mixing:
  rms(total) = 0.12695E-02    rms(broyden)= 0.12677E-02
  rms(prec ) = 0.13611E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2338
  5.1196  2.8697  2.3758  1.9154  1.2554  1.0374  1.0374  0.8161  0.8161  0.6908
  0.6090  0.5602  0.4972  0.3986  0.3705  0.3187  0.2860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74945.36049028
  -Hartree energ DENC   =    -23259.15758104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4665.99697624
  PAW double counting   =    111267.89723496  -110740.61826841
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10830.97168063
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.60348693 eV

  energy without entropy =    -1117.60348693  energy(sigma->0) =    -1117.60348693


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




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


    POTLOK:  cpu time    0.1081: real time    0.1205
    SETDIJ:  cpu time    0.0291: real time    0.0292
     EDDAV:  cpu time  310.3711: real time  312.2638
 BZINTS: Fermi energy:  5.892724;********** electrons
         Band energy:***********;  BLOECHL correction: -0.129731
       DOS:  cpu time    0.1835: real time    0.2066
    CHARGE:  cpu time    2.3755: real time    2.3871
    MIXING:  cpu time    0.0083: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time  313.0755: real time  315.0154

 eigenvalue-minimisations  : 53712
 total energy-change (2. order) : 0.2485307E-05  (-0.1465242E-05)
 number of electron    1069.0000127 magnetization       0.0038450
 augmentation part       98.8930527 magnetization       0.0001070

 Broyden mixing:
  rms(total) = 0.63206E-03    rms(broyden)= 0.63091E-03
  rms(prec ) = 0.67830E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2480
  5.2474  2.9643  2.6774  2.0596  1.1897  1.0948  1.0948  0.8435  0.8435  0.7036
  0.7036  0.6064  0.5676  0.4940  0.3974  0.3713  0.3187  0.2861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74945.36049028
  -Hartree energ DENC   =    -23259.12725359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4665.99583706
  PAW double counting   =    111269.56048324  -110742.33489923
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10830.94748388
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.60348444 eV

  energy without entropy =    -1117.60348444  energy(sigma->0) =    -1117.60348444


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




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


    POTLOK:  cpu time    0.1102: real time    0.1516
    SETDIJ:  cpu time    0.0289: real time    0.0292
     EDDAV:  cpu time  308.6981: real time  310.3723
 BZINTS: Fermi energy:  5.892722;********** electrons
         Band energy:***********;  BLOECHL correction: -0.129723
       DOS:  cpu time    0.1869: real time    0.7259
    CHARGE:  cpu time    2.3653: real time    2.3799
    MIXING:  cpu time    0.0088: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time  311.3981: real time  313.6676

 eigenvalue-minimisations  : 53344
 total energy-change (2. order) : 0.4234884E-05  (-0.3805589E-06)
 number of electron    1069.0000127 magnetization       0.0009133
 augmentation part       98.8929184 magnetization      -0.0009491

 Broyden mixing:
  rms(total) = 0.39118E-03    rms(broyden)= 0.39081E-03
  rms(prec ) = 0.44485E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2497
  5.3579  3.1337  2.7647  2.1551  1.1765  1.1765  1.0778  0.9207  0.9207  0.7478
  0.7478  0.6144  0.5490  0.5490  0.4792  0.3982  0.3710  0.3187  0.2861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74945.36049028
  -Hartree energ DENC   =    -23259.13141882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4665.99623471
  PAW double counting   =    111270.67125603  -110743.45687674
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10830.93250735
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.60348021 eV

  energy without entropy =    -1117.60348021  energy(sigma->0) =    -1117.60348021


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




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


    POTLOK:  cpu time    0.1071: real time    0.2645
    SETDIJ:  cpu time    0.0290: real time    0.0292
     EDDAV:  cpu time  270.3368: real time  271.8828
 BZINTS: Fermi energy:  5.892745;********** electrons
         Band energy:***********;  BLOECHL correction: -0.129726
       DOS:  cpu time    0.1677: real time    0.1914
    CHARGE:  cpu time    2.3659: real time    2.3758
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time  273.0150: real time  274.7522

 eigenvalue-minimisations  : 45336
 total energy-change (2. order) :-0.2217566E-05  (-0.1502650E-06)
 number of electron    1069.0000127 magnetization      -0.0006217
 augmentation part       98.8927934 magnetization      -0.0012741

 Broyden mixing:
  rms(total) = 0.23127E-03    rms(broyden)= 0.23108E-03
  rms(prec ) = 0.26360E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2478
  5.4333  3.2739  2.7616  2.2418  1.2974  1.2974  1.0912  1.0912  0.7811  0.7811
  0.7535  0.7021  0.5793  0.5793  0.4929  0.2861  0.3187  0.3710  0.3973  0.4252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74945.36049028
  -Hartree energ DENC   =    -23259.14279679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4665.99669533
  PAW double counting   =    111270.94806315  -110743.72977509
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10830.92550099
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.60348242 eV

  energy without entropy =    -1117.60348242  energy(sigma->0) =    -1117.60348242


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




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


    POTLOK:  cpu time    0.1076: real time    0.1116
    SETDIJ:  cpu time    0.0291: real time    0.0292
     EDDAV:  cpu time  229.7178: real time  230.9389
 BZINTS: Fermi energy:  5.892751;********** electrons
         Band energy:***********;  BLOECHL correction: -0.129722
       DOS:  cpu time    0.1787: real time    0.2022
    CHARGE:  cpu time    3.1611: real time    3.1752
    MIXING:  cpu time    0.0095: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time  233.2038: real time  234.4667

 eigenvalue-minimisations  : 36800
 total energy-change (2. order) : 0.1798020E-05  (-0.4780636E-07)
 number of electron    1069.0000127 magnetization      -0.0007962
 augmentation part       98.8927735 magnetization      -0.0008191

 Broyden mixing:
  rms(total) = 0.12994E-03    rms(broyden)= 0.12984E-03
  rms(prec ) = 0.14498E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2428
  5.4544  3.3879  2.7235  2.3155  1.4136  1.4136  1.1109  1.1109  0.8377  0.8377
  0.7491  0.7491  0.5908  0.5908  0.5603  0.4930  0.2861  0.3187  0.3712  0.3980
  0.3862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74945.36049028
  -Hartree energ DENC   =    -23259.14985160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4665.99687835
  PAW double counting   =    111270.83094500  -110743.60262497
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10830.92865937
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.60348062 eV

  energy without entropy =    -1117.60348062  energy(sigma->0) =    -1117.60348062


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




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


    POTLOK:  cpu time    0.1084: real time    0.1208
    SETDIJ:  cpu time    0.0290: real time    0.0291
     EDDAV:  cpu time  189.4695: real time  190.5240
 BZINTS: Fermi energy:  5.892746;********** electrons
         Band energy:***********;  BLOECHL correction: -0.129723
       DOS:  cpu time    0.1784: real time    0.2021
    CHARGE:  cpu time    2.3717: real time    2.3822
    MIXING:  cpu time    0.0098: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time  192.1668: real time  193.2681

 eigenvalue-minimisations  : 28360
 total energy-change (2. order) :-0.5653274E-06  (-0.1726937E-07)
 number of electron    1069.0000127 magnetization      -0.0003842
 augmentation part       98.8927967 magnetization      -0.0002378

 Broyden mixing:
  rms(total) = 0.66846E-04    rms(broyden)= 0.66798E-04
  rms(prec ) = 0.70582E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2424
  5.4572  3.4870  2.7014  2.4164  1.8253  1.2504  1.1151  1.1151  0.9305  0.9305
  0.7633  0.7633  0.6369  0.6254  0.5488  0.5333  0.4767  0.2861  0.3187  0.3986
  0.3708  0.3822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74945.36049028
  -Hartree energ DENC   =    -23259.15131464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4665.99690071
  PAW double counting   =    111270.71620118  -110743.48109741
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10830.93400299
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.60348119 eV

  energy without entropy =    -1117.60348119  energy(sigma->0) =    -1117.60348119


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




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


    POTLOK:  cpu time    0.1071: real time    0.1202
    SETDIJ:  cpu time    0.0289: real time    0.0292
     EDDAV:  cpu time  164.7463: real time  165.6753
 BZINTS: Fermi energy:  5.892742;********** electrons
         Band energy:***********;  BLOECHL correction: -0.129723
       DOS:  cpu time    0.1857: real time    0.2212
    --------------------------------------------
      LOOP:  cpu time  165.0680: real time  166.0458

 eigenvalue-minimisations  : 23128
 total energy-change (2. order) :-0.2310844E-07  (-0.6179887E-08)
 number of electron    1069.0000127 magnetization      -0.0003842
 augmentation part       98.8927967 magnetization      -0.0002378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74945.36049028
  -Hartree energ DENC   =    -23259.15188960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4665.99693287
  PAW double counting   =    111270.68136857  -110743.44281137
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10830.93691364
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.60348121 eV

  energy without entropy =    -1117.60348121  energy(sigma->0) =    -1117.60348121


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




 average (electrostatic) potential at core
  the test charge radii are     1.2192  1.0397  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -32.6757       2 -32.6518       3 -32.6720       4 -32.6796       5 -32.6848
       6 -32.7560       7 -32.7560       8 -32.6975       9 -32.7772      10 -32.6975
      11 -32.7774      12 -32.6685      13 -32.6836      14 -32.6895      15 -32.6742
      16 -32.8211      17 -32.6685      18 -32.6685      19 -32.8211      20 -32.7743
      21 -32.8127      22 -32.7565      23 -32.8215      24 -32.8128      25 -32.7742
      26 -32.8212      27 -32.7566      28 -76.4524      29 -76.4854      30 -76.4440
      31 -76.4475      32 -76.4850      33 -76.4524      34 -76.4475      35 -76.4439
      36 -76.4542      37 -76.4524      38 -76.4523      39 -76.4540      40 -76.4784
      41 -76.4881      42 -76.4787      43 -76.4888      44 -76.4919      45 -76.3661
      46 -76.5484      47 -76.5434      48 -76.4742      49 -76.4921      50 -76.4438
      51 -76.4436      52 -76.3602      53 -76.1472      54 -76.5567      55 -69.5779
      56 -69.5766      57 -69.5765      58 -69.5779      59 -69.6180      60 -69.6079
      61 -69.6180      62 -69.6080      63 -69.6406      64 -69.7302      65 -69.6285
      66 -69.6471      67 -69.6216      68 -69.5993      69 -69.6246      70 -69.5892
      71 -69.5992      72 -69.6217      73 -69.5892      74 -69.6245      75 -69.5885
      76 -69.5998      77 -69.5877      78 -69.5695      79 -69.5697      80 -69.5881
      81 -69.5997      82 -69.5886      83 -69.5832      84 -69.6515      85 -69.6513
      86 -69.5832      87 -69.6061      88 -69.5790      89 -69.5791      90 -69.6052
      91 -69.6892      92 -69.7349      93 -69.6218      94 -69.6219      95 -69.7273
      96 -69.7512      97 -69.6039      98 -69.6042      99 -69.6375     100 -69.6379
     101 -70.5259     102 -69.6794     103 -69.6636     104 -69.6432     105 -69.6978
     106 -69.7037     107 -69.5861     108 -69.5783     109 -69.5858     110 -69.5779
     111 -69.6471     112 -69.7248     113 -69.7248     114 -69.6472     115 -69.5976
     116 -69.6142     117 -69.5972     118 -69.6137     119 -69.5859     120 -69.5847
     121 -69.5847     122 -69.5862     123 -70.4903     124 -69.7145     125 -69.6424
     126 -69.6464     127 -69.6253     128 -70.5192     129 -70.4794     130 -69.6824
     131 -69.6721     132 -69.6059     133 -69.6059     134 -29.9984
 
 
 
 E-fermi :   5.8927     XC(G=0): -11.5029     alpha+bet :-14.5936


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.4566      1.00000
      2     -52.4504      1.00000
      3     -52.4261      1.00000
      4     -52.3817      1.00000
      5     -52.3812      1.00000
      6     -52.3752      1.00000
      7     -52.3743      1.00000
      8     -52.3726      1.00000
      9     -52.3718      1.00000
     10     -52.3662      1.00000
     11     -52.3654      1.00000
     12     -52.3648      1.00000
     13     -52.3441      1.00000
     14     -52.3434      1.00000
     15     -52.3424      1.00000
     16     -52.3417      1.00000
     17     -52.3417      1.00000
     18     -52.3411      1.00000
     19     -52.3351      1.00000
     20     -52.3345      1.00000
     21     -52.3337      1.00000
     22     -52.3331      1.00000
     23     -52.3320      1.00000
     24     -52.3314      1.00000
     25     -52.3148      1.00000
     26     -52.3086      1.00000
     27     -52.1344      1.00000
     28     -28.9388      1.00000
     29     -28.9376      1.00000
     30     -28.8842      1.00000
     31     -28.8803      1.00000
     32     -28.8321      1.00000
     33     -28.8282      1.00000
     34     -28.8062      1.00000
     35     -28.7934      1.00000
     36     -28.7920      1.00000
     37     -28.7861      1.00000
     38     -28.7802      1.00000
     39     -28.7721      1.00000
     40     -28.7640      1.00000
     41     -28.7619      1.00000
     42     -28.7598      1.00000
     43     -28.7594      1.00000
     44     -28.7566      1.00000
     45     -28.7544      1.00000
     46     -28.7532      1.00000
     47     -28.7520      1.00000
     48     -28.7502      1.00000
     49     -28.7491      1.00000
     50     -28.7489      1.00000
     51     -28.7459      1.00000
     52     -28.7451      1.00000
     53     -28.7448      1.00000
     54     -28.7446      1.00000
     55     -28.7376      1.00000
     56     -28.7372      1.00000
     57     -28.7360      1.00000
     58     -28.7352      1.00000
     59     -28.7348      1.00000
     60     -28.7344      1.00000
     61     -28.7320      1.00000
     62     -28.7320      1.00000
     63     -28.7309      1.00000
     64     -28.7300      1.00000
     65     -28.7299      1.00000
     66     -28.7298      1.00000
     67     -28.7285      1.00000
     68     -28.7284      1.00000
     69     -28.7279      1.00000
     70     -28.7271      1.00000
     71     -28.7266      1.00000
     72     -28.7265      1.00000
     73     -28.7257      1.00000
     74     -28.7256      1.00000
     75     -28.7250      1.00000
     76     -28.7240      1.00000
     77     -28.7237      1.00000
     78     -28.7205      1.00000
     79     -28.7199      1.00000
     80     -28.7189      1.00000
     81     -28.7183      1.00000
     82     -28.7177      1.00000
     83     -28.7137      1.00000
     84     -28.7105      1.00000
     85     -28.6909      1.00000
     86     -28.6899      1.00000
     87     -28.6891      1.00000
     88     -28.6890      1.00000
     89     -28.6884      1.00000
     90     -28.6878      1.00000
     91     -28.6877      1.00000
     92     -28.6874      1.00000
     93     -28.6860      1.00000
     94     -28.6836      1.00000
     95     -28.6831      1.00000
     96     -28.6818      1.00000
     97     -28.6807      1.00000
     98     -28.6796      1.00000
     99     -28.6794      1.00000
    100     -28.6793      1.00000
    101     -28.6782      1.00000
    102     -28.6766      1.00000
    103     -28.6661      1.00000
    104     -28.6562      1.00000
    105     -28.6546      1.00000
    106     -28.6489      1.00000
    107     -28.5561      1.00000
    108     -28.4907      1.00000
    109     -21.0865      1.00000
    110     -21.0217      1.00000
    111     -21.0213      1.00000
    112     -20.9998      1.00000
    113     -20.9768      1.00000
    114     -20.9761      1.00000
    115     -20.9734      1.00000
    116     -20.9553      1.00000
    117     -20.9362      1.00000
    118     -20.9247      1.00000
    119     -20.9234      1.00000
    120     -20.9212      1.00000
    121     -20.9186      1.00000
    122     -20.8901      1.00000
    123     -20.8841      1.00000
    124     -20.8789      1.00000
    125     -20.8656      1.00000
    126     -20.8519      1.00000
    127     -20.8464      1.00000
    128     -20.8443      1.00000
    129     -20.8333      1.00000
    130     -20.8277      1.00000
    131     -20.8129      1.00000
    132     -20.7951      1.00000
    133     -20.7886      1.00000
    134     -20.7856      1.00000
    135     -20.7758      1.00000
    136     -13.5532      1.00000
    137     -13.4901      1.00000
    138     -13.2658      1.00000
    139     -13.2389      1.00000
    140     -13.2360      1.00000
    141     -13.2239      1.00000
    142     -13.2053      1.00000
    143     -13.1542      1.00000
    144     -13.1119      1.00000
    145     -13.0982      1.00000
    146     -13.0234      1.00000
    147     -12.9633      1.00000
    148     -12.9597      1.00000
    149     -12.9558      1.00000
    150     -12.9539      1.00000
    151     -12.9513      1.00000
    152     -12.9477      1.00000
    153     -12.9439      1.00000
    154     -12.9234      1.00000
    155     -12.8885      1.00000
    156     -12.8841      1.00000
    157     -12.6522      1.00000
    158     -12.5931      1.00000
    159     -12.5860      1.00000
    160     -12.5811      1.00000
    161     -12.5806      1.00000
    162     -12.5670      1.00000
    163     -12.5628      1.00000
    164     -12.5423      1.00000
    165     -12.5118      1.00000
    166     -12.4841      1.00000
    167     -12.3926      1.00000
    168     -12.3831      1.00000
    169     -12.3696      1.00000
    170     -12.3677      1.00000
    171     -12.3578      1.00000
    172     -12.3566      1.00000
    173     -12.3474      1.00000
    174     -12.3460      1.00000
    175     -12.3450      1.00000
    176     -12.3435      1.00000
    177     -12.3322      1.00000
    178     -12.3284      1.00000
    179     -12.3279      1.00000
    180     -12.3262      1.00000
    181     -12.3239      1.00000
    182     -12.3223      1.00000
    183     -12.3175      1.00000
    184     -12.3116      1.00000
    185     -12.3016      1.00000
    186     -12.2880      1.00000
    187     -12.2802      1.00000
    188     -12.2598      1.00000
    189     -12.2563      1.00000
    190     -12.2523      1.00000
    191     -12.2503      1.00000
    192     -12.2493      1.00000
    193     -12.2468      1.00000
    194     -12.2467      1.00000
    195     -12.2429      1.00000
    196     -12.2419      1.00000
    197     -12.2411      1.00000
    198     -12.2285      1.00000
    199     -12.2249      1.00000
    200     -12.2236      1.00000
    201     -12.2219      1.00000
    202     -12.2208      1.00000
    203     -12.2168      1.00000
    204     -12.2133      1.00000
    205     -12.2104      1.00000
    206     -12.2049      1.00000
    207     -12.2009      1.00000
    208     -12.1999      1.00000
    209     -12.1969      1.00000
    210     -12.1949      1.00000
    211     -12.1932      1.00000
    212     -12.1821      1.00000
    213     -12.1763      1.00000
    214     -12.1602      1.00000
    215      -6.7438      1.00000
    216      -6.7258      1.00000
    217      -6.7141      1.00000
    218      -6.7084      1.00000
    219      -6.7029      1.00000
    220      -6.6884      1.00000
    221      -6.6832      1.00000
    222      -6.6688      1.00000
    223      -6.6642      1.00000
    224      -6.6639      1.00000
    225      -6.6504      1.00000
    226      -6.6446      1.00000
    227      -6.6395      1.00000
    228      -6.6339      1.00000
    229      -6.6313      1.00000
    230      -6.6241      1.00000
    231      -6.4378      1.00000
    232      -6.3652      1.00000
    233      -6.3232      1.00000
    234      -6.3017      1.00000
    235      -6.2872      1.00000
    236      -6.2807      1.00000
    237      -6.2741      1.00000
    238      -6.2689      1.00000
    239      -6.2669      1.00000
    240      -6.2616      1.00000
    241      -6.2533      1.00000
    242      -6.2507      1.00000
    243      -6.2422      1.00000
    244      -6.2401      1.00000
    245      -6.2387      1.00000
    246      -6.2266      1.00000
    247      -6.2262      1.00000
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 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
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    451       2.2639      1.00000
    452       2.3056      1.00000
    453       2.3585      1.00000
    454       2.3847      1.00000
    455       2.4137      1.00000
    456       2.4394      1.00000
    457       2.4434      1.00000
    458       2.4508      1.00000
    459       2.4801      1.00000
    460       2.4975      1.00000
    461       2.5071      1.00000
    462       2.5356      1.00000
    463       2.5416      1.00000
    464       2.5729      1.00000
    465       2.5841      1.00000
    466       2.6033      1.00000
    467       2.6163      1.00000
    468       2.6265      1.00000
    469       2.6288      1.00000
    470       2.6337      1.00000
    471       2.6547      1.00000
    472       2.6615      1.00000
    473       2.6706      1.00000
    474       2.6953      1.00000
    475       2.7133      1.00000
    476       2.7253      1.00000
    477       2.7374      1.00000
    478       2.7544      1.00000
    479       2.7650      1.00000
    480       2.7738      1.00000
    481       2.7859      1.00000
    482       2.7997      1.00000
    483       2.8038      1.00000
    484       2.8151      1.00000
    485       2.8315      1.00000
    486       2.8407      1.00000
    487       2.8467      1.00000
    488       2.8541      1.00000
    489       2.8757      1.00000
    490       2.8782      1.00000
    491       2.8914      1.00000
    492       2.9015      1.00000
    493       2.9103      1.00000
    494       2.9175      1.00000
    495       2.9270      1.00000
    496       2.9475      1.00000
    497       2.9537      1.00000
    498       2.9844      1.00000
    499       3.0136      1.00000
    500       3.0358      1.00000
    501       3.0523      1.00000
    502       3.0606      1.00000
    503       3.0653      1.00000
    504       3.0687      1.00000
    505       3.0729      1.00000
    506       3.0785      1.00000
    507       3.0855      1.00000
    508       3.0884      1.00000
    509       3.0959      1.00000
    510       3.1062      1.00000
    511       3.1108      1.00000
    512       3.1151      1.00000
    513       3.1176      1.00000
    514       3.1228      1.00000
    515       3.1300      1.00000
    516       3.1350      1.00000
    517       3.1409      1.00000
    518       3.1505      1.00000
    519       3.1559      1.00000
    520       3.1720      1.00000
    521       3.1827      1.00000
    522       3.2650      1.00000
    523       3.2833      1.00000
    524       3.2887      1.00000
    525       3.3127      1.00000
    526       3.4489      1.00000
    527       3.4946      1.00000
    528       3.6111      1.00000
    529       3.6316      1.00000
    530       3.6351      1.00000
    531       3.6495      1.00000
    532       3.6577      1.00000
    533       3.6910      1.00000
    534       5.9968      0.03148
    535       6.0724     -0.04989
    536       6.0873     -0.07266
    537       6.0917     -0.02347
    538       6.1228     -0.00301
    539       6.1265      0.00000
    540       6.2002      0.00000
    541       6.2053      0.00000
    542       6.2107      0.00000
    543       6.3456      0.00000
    544       6.3807      0.00000
    545       6.4176      0.00000
    546       6.4442      0.00000
    547       6.5294      0.00000
    548       6.5345      0.00000
    549       6.5415      0.00000
    550       6.5720      0.00000
    551       6.5924      0.00000
    552       6.6011      0.00000
    553       6.6286      0.00000
    554       6.6383      0.00000
    555       6.6456      0.00000
    556       6.6567      0.00000
    557       6.6659      0.00000
    558       6.6795      0.00000
    559       6.6943      0.00000
    560       6.7132      0.00000
    561       6.8316      0.00000
    562       6.8456      0.00000
    563       6.8518      0.00000
    564       6.8888      0.00000
    565       6.9181      0.00000
    566       6.9304      0.00000
    567       6.9441      0.00000
    568       6.9825      0.00000
    569       7.0281      0.00000
    570       7.0331      0.00000
    571       7.3104      0.00000
    572       7.3263      0.00000
    573       7.3416      0.00000
    574       7.3584      0.00000
    575       7.3854      0.00000
    576       7.3998      0.00000
    577       7.4031      0.00000
    578       7.4111      0.00000
    579       7.4207      0.00000
    580       7.4291      0.00000
    581       7.4389      0.00000
    582       7.4417      0.00000
    583       7.4434      0.00000
    584       7.4509      0.00000
    585       7.4553      0.00000
    586       7.4608      0.00000
    587       7.4674      0.00000
    588       7.4734      0.00000
    589       7.4815      0.00000
    590       7.4895      0.00000
    591       7.4986      0.00000
    592       7.5069      0.00000
    593       7.5128      0.00000
    594       7.5281      0.00000
    595       7.5384      0.00000
    596       7.5528      0.00000
    597       7.5615      0.00000
    598       7.5740      0.00000
    599       7.5834      0.00000
    600       7.6049      0.00000
    601       7.6306      0.00000
    602       7.6386      0.00000
    603       7.6515      0.00000
    604       7.6634      0.00000
    605       7.6680      0.00000
    606       7.7161      0.00000
    607       7.8039      0.00000
    608       7.8333      0.00000
    609       7.8625      0.00000
    610       7.8854      0.00000
    611       7.9093      0.00000
    612       7.9406      0.00000
    613       7.9940      0.00000
    614       8.0490      0.00000
    615       8.0655      0.00000
    616       8.0780      0.00000
    617       8.1337      0.00000
    618       8.4587      0.00000
    619       8.4693      0.00000
    620       8.4719      0.00000
    621       8.4836      0.00000
    622       8.4906      0.00000
    623       8.5030      0.00000
    624       8.5471      0.00000
    625       8.6810      0.00000
    626       8.8237      0.00000
    627       8.8425      0.00000
    628       8.8507      0.00000
    629       8.8605      0.00000
    630       8.8961      0.00000
    631       8.9263      0.00000
    632       8.9458      0.00000
    633       9.0291      0.00000
    634       9.0547      0.00000
    635       9.1078      0.00000
    636       9.1581      0.00000
    637       9.1746      0.00000
    638       9.2258      0.00000
    639       9.2494      0.00000
    640       9.2732      0.00000
    641       9.3518      0.00000
    642       9.5619      0.00000
    643       9.5800      0.00000
    644       9.6047      0.00000
    645       9.6099      0.00000
    646       9.6323      0.00000
    647       9.6384      0.00000
    648       9.6485      0.00000
    649       9.7189      0.00000
    650       9.7604      0.00000
    651       9.7835      0.00000
    652       9.7921      0.00000
    653       9.8503      0.00000
    654       9.9254      0.00000
    655       9.9440      0.00000
    656       9.9475      0.00000
    657       9.9549      0.00000
    658      10.0343      0.00000
    659      10.1105      0.00000
    660      10.1586      0.00000
    661      10.1864      0.00000
    662      10.2032      0.00000
    663      10.2471      0.00000
    664      10.2978      0.00000
    665      10.3627      0.00000
    666      10.4203      0.00000
    667      10.4548      0.00000
    668      10.4877      0.00000
    669      10.5072      0.00000
    670      10.5267      0.00000
    671      10.5569      0.00000
    672      10.5752      0.00000
    673      10.5831      0.00000
    674      10.6143      0.00000
    675      10.6487      0.00000
    676      10.6531      0.00000
    677      10.6769      0.00000
    678      10.6926      0.00000
    679      10.7144      0.00000
    680      10.7419      0.00000
    681      10.7784      0.00000
    682      10.8009      0.00000
    683      10.9138      0.00000
    684      10.9318      0.00000
    685      11.0067      0.00000
    686      11.0905      0.00000
    687      11.1143      0.00000
    688      11.1344      0.00000
    689      11.1775      0.00000
    690      11.1937      0.00000
    691      11.2106      0.00000
    692      11.2479      0.00000
    693      11.2677      0.00000
    694      11.3015      0.00000
    695      11.3215      0.00000
    696      11.3821      0.00000
    697      11.4045      0.00000
    698      11.4369      0.00000
    699      11.4649      0.00000
    700      11.4910      0.00000
    701      11.5023      0.00000
    702      11.5274      0.00000
    703      11.5440      0.00000
    704      11.5641      0.00000
    705      11.5741      0.00000
    706      11.5906      0.00000
    707      11.6039      0.00000
    708      11.6567      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  0.485  -4.550  -0.000   0.001   0.000  -0.000  -0.000  -0.000
 -4.550   0.394   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -8.007   0.000  -0.000   4.440   0.000  -0.000
  0.001  -0.000   0.000  -8.007   0.000   0.000   4.440   0.000
  0.000  -0.000  -0.000   0.000  -8.008  -0.000   0.000   4.440
 -0.000  -0.000   4.440   0.000  -0.000   6.839  -0.000   0.000
 -0.000   0.000   0.000   4.440   0.000  -0.000   6.839  -0.000
 -0.000   0.000  -0.000   0.000   4.440   0.000  -0.000   6.840
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
  0.485  -4.550  -0.000   0.001   0.000  -0.000  -0.000  -0.000
 -4.550   0.394   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -8.007   0.000  -0.000   4.440   0.000  -0.000
  0.001  -0.000   0.000  -8.007   0.000   0.000   4.440   0.000
  0.000  -0.000  -0.000   0.000  -8.008  -0.000   0.000   4.440
 -0.000  -0.000   4.440   0.000  -0.000   6.839  -0.000   0.000
 -0.000   0.000   0.000   4.440   0.000  -0.000   6.839  -0.000
 -0.000   0.000  -0.000   0.000   4.440   0.000  -0.000   6.840
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.994  -0.022  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000
 -0.022   0.439  -0.000   0.002   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.014  -0.006   0.001   0.000   0.000   0.007
 -0.000  -0.000   2.015  -0.000  -0.000  -0.009   0.000  -0.000   0.005   0.002   0.000   0.000   0.000  -0.002  -0.001  -0.000
  0.000   0.002  -0.000   2.015  -0.000   0.000  -0.009   0.000  -0.000  -0.000  -0.002  -0.001   0.003   0.000   0.000   0.001
  0.000   0.001  -0.000  -0.000   2.016  -0.000   0.000  -0.009  -0.000  -0.000  -0.003   0.007  -0.001   0.000   0.000   0.001
 -0.000   0.000  -0.009   0.000  -0.000   0.011  -0.000  -0.000  -0.002   0.000  -0.000  -0.000  -0.000   0.001  -0.000   0.000
  0.000  -0.000   0.000  -0.009   0.000  -0.000   0.011  -0.000  -0.000   0.000  -0.000   0.001  -0.002   0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.009  -0.000  -0.000   0.011   0.000   0.000   0.001  -0.003   0.000  -0.000  -0.000  -0.001
  0.000  -0.000   0.005  -0.000  -0.000  -0.002  -0.000   0.000   3.359   0.001   0.000   0.000  -0.000  -1.796  -0.000  -0.000
  0.000  -0.000   0.002  -0.000  -0.000   0.000   0.000   0.000   0.001   3.242  -0.000   0.000   0.000  -0.000  -1.734   0.000
 -0.000  -0.014   0.000  -0.002  -0.003  -0.000  -0.000   0.001   0.000  -0.000   2.094  -0.005   0.011  -0.000   0.000  -1.114
 -0.000  -0.006   0.000  -0.001   0.007  -0.000   0.001  -0.003   0.000   0.000  -0.005   3.286  -0.011  -0.000  -0.000   0.003
 -0.001   0.001   0.000   0.003  -0.001  -0.000  -0.002   0.000  -0.000   0.000   0.011  -0.011   2.065   0.000  -0.000  -0.006
 -0.000   0.000  -0.002   0.000   0.000   0.001   0.000  -0.000  -1.796  -0.000  -0.000  -0.000   0.000   0.963   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -1.734   0.000  -0.000  -0.000   0.000   0.929  -0.000
  0.000   0.007  -0.000   0.001   0.001   0.000   0.000  -0.001  -0.000   0.000  -1.114   0.003  -0.006   0.000  -0.000   0.594
  0.000   0.003  -0.000   0.000  -0.003   0.000  -0.000   0.001  -0.000  -0.000   0.003  -1.759   0.005   0.000   0.000  -0.001
  0.000  -0.001  -0.000  -0.001   0.001   0.000   0.001  -0.000   0.000  -0.000  -0.006   0.005  -1.099  -0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        2.004   5.635   0.344   7.982
    2        2.004   5.636   0.347   7.987
    3        2.004   5.635   0.345   7.983
    4        2.004   5.634   0.345   7.983
    5        2.004   5.635   0.346   7.985
    6        2.004   5.634   0.348   7.986
    7        2.004   5.634   0.348   7.986
    8        2.003   5.634   0.343   7.980
    9        2.004   5.633   0.345   7.982
   10        2.003   5.634   0.343   7.980
   11        2.004   5.633   0.345   7.982
   12        2.004   5.635   0.345   7.984
   13        2.004   5.634   0.345   7.983
   14        2.004   5.634   0.343   7.981
   15        2.004   5.635   0.344   7.983
   16        2.005   5.631   0.354   7.990
   17        2.007   5.633   0.368   8.007
   18        2.007   5.633   0.368   8.007
   19        2.005   5.631   0.354   7.990
   20        2.004   5.633   0.345   7.982
   21        2.005   5.631   0.354   7.990
   22        2.004   5.634   0.348   7.986
   23        2.005   5.632   0.353   7.990
   24        2.005   5.631   0.354   7.990
   25        2.004   5.633   0.345   7.982
   26        2.005   5.632   0.354   7.990
   27        2.004   5.634   0.348   7.986
   28        2.213   6.277   1.744  10.234
   29        2.212   6.272   1.742  10.225
   30        2.213   6.276   1.745  10.234
   31        2.211   6.272   1.741  10.224
   32        2.212   6.272   1.742  10.225
   33        2.213   6.277   1.744  10.234
   34        2.211   6.272   1.741  10.224
   35        2.213   6.276   1.745  10.234
   36        2.214   6.278   1.745  10.237
   37        2.214   6.277   1.746  10.237
   38        2.214   6.277   1.746  10.237
   39        2.214   6.278   1.745  10.237
   40        2.211   6.272   1.742  10.225
   41        2.211   6.269   1.740  10.220
   42        2.211   6.272   1.742  10.225
   43        2.211   6.269   1.740  10.220
   44        2.213   6.271   1.750  10.234
   45        2.236   6.290   1.887  10.413
   46        2.217   6.285   1.769  10.272
   47        2.210   6.268   1.733  10.211
   48        2.214   6.273   1.753  10.239
   49        2.213   6.271   1.751  10.235
   50        2.212   6.272   1.742  10.226
   51        2.212   6.272   1.742  10.226
   52        2.236   6.290   1.885  10.411
   53        2.254   6.302   1.969  10.524
   54        2.216   6.285   1.764  10.265
   55        1.560   3.453   0.000   5.013
   56        1.561   3.453   0.000   5.014
   57        1.561   3.453   0.000   5.014
   58        1.560   3.453   0.000   5.013
   59        1.561   3.455   0.000   5.017
   60        1.561   3.451   0.000   5.012
   61        1.561   3.455   0.000   5.017
   62        1.561   3.451   0.000   5.012
   63        1.562   3.456   0.000   5.018
   64        1.562   3.456   0.000   5.018
   65        1.561   3.453   0.000   5.014
   66        1.562   3.457   0.000   5.019
   67        1.561   3.455   0.000   5.016
   68        1.561   3.453   0.000   5.014
   69        1.561   3.455   0.000   5.016
   70        1.561   3.453   0.000   5.014
   71        1.561   3.453   0.000   5.014
   72        1.561   3.455   0.000   5.016
   73        1.561   3.453   0.000   5.014
   74        1.561   3.455   0.000   5.016
   75        1.561   3.454   0.000   5.015
   76        1.561   3.453   0.000   5.014
   77        1.561   3.451   0.000   5.011
   78        1.561   3.454   0.000   5.014
   79        1.561   3.454   0.000   5.014
   80        1.561   3.451   0.000   5.011
   81        1.561   3.453   0.000   5.014
   82        1.561   3.454   0.000   5.015
   83        1.561   3.454   0.000   5.015
   84        1.560   3.444   0.000   5.004
   85        1.560   3.444   0.000   5.004
   86        1.561   3.454   0.000   5.015
   87        1.561   3.451   0.000   5.012
   88        1.561   3.453   0.000   5.014
   89        1.561   3.453   0.000   5.014
   90        1.561   3.451   0.000   5.012
   91        1.562   3.451   0.000   5.013
   92        1.561   3.445   0.000   5.006
   93        1.561   3.456   0.000   5.017
   94        1.561   3.456   0.000   5.017
   95        1.562   3.456   0.000   5.018
   96        1.562   3.456   0.000   5.017
   97        1.561   3.452   0.000   5.013
   98        1.561   3.452   0.000   5.013
   99        1.562   3.457   0.000   5.018
  100        1.562   3.456   0.000   5.018
  101        1.568   3.482   0.000   5.050
  102        1.561   3.450   0.000   5.011
  103        1.561   3.449   0.000   5.010
  104        1.561   3.438   0.000   4.999
  105        1.561   3.450   0.000   5.011
  106        1.562   3.446   0.000   5.009
  107        1.561   3.455   0.000   5.015
  108        1.560   3.454   0.000   5.014
  109        1.561   3.455   0.000   5.015
  110        1.560   3.454   0.000   5.014
  111        1.560   3.444   0.000   5.005
  112        1.560   3.434   0.000   4.995
  113        1.560   3.434   0.000   4.995
  114        1.560   3.444   0.000   5.005
  115        1.561   3.450   0.000   5.011
  116        1.561   3.451   0.000   5.012
  117        1.561   3.450   0.000   5.011
  118        1.561   3.451   0.000   5.012
  119        1.561   3.455   0.000   5.015
  120        1.561   3.454   0.000   5.015
  121        1.561   3.454   0.000   5.015
  122        1.561   3.455   0.000   5.015
  123        1.568   3.475   0.000   5.043
  124        1.561   3.445   0.000   5.006
  125        1.560   3.439   0.000   5.000
  126        1.561   3.449   0.000   5.010
  127        1.561   3.453   0.000   5.014
  128        1.568   3.481   0.000   5.049
  129        1.567   3.475   0.000   5.042
  130        1.562   3.447   0.000   5.009
  131        1.562   3.452   0.000   5.013
  132        1.561   3.451   0.000   5.012
  133        1.561   3.451   0.000   5.012
  134        0.558   0.005   0.000   0.563
--------------------------------------------------
tot        237.844 594.342  57.053 889.239
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2       -0.000   0.000  -0.000  -0.000
    3        0.000  -0.000   0.000   0.000
    4        0.000  -0.000   0.000   0.000
    5        0.000  -0.000   0.000   0.000
    6        0.000  -0.000   0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8       -0.000   0.000  -0.000  -0.000
    9        0.000  -0.000   0.000   0.000
   10       -0.000   0.000  -0.000  -0.000
   11        0.000  -0.000   0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13        0.000  -0.000   0.000   0.000
   14        0.000  -0.000   0.000   0.000
   15       -0.000   0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000   0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000  -0.000  -0.000
   51        0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000  -0.000
 
    CHARGE:  cpu time    2.3567: real time    2.3675
    FORLOC:  cpu time    0.0468: real time    0.0470
    FORNL :  cpu time  206.2574: real time  207.0747
    STRESS:  cpu time  236.4632: real time  237.8066
    FORCOR:  cpu time    0.1498: real time    0.1722
    FORHAR:  cpu time    0.0563: real time    0.0567
    MIXING:  cpu time    0.0110: real time    0.0110
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  6946.12480  6946.12480  6946.12480
  Ewald  -25091.81654-24662.24082-25191.99485     0.03949     0.16331  -158.01720
  Hartree  7662.54113  8006.53587  7590.07709     0.03799     0.09675  -123.89673
  E(xc)   -4925.91675 -4925.56555 -4926.04909     0.00043     0.00040     0.02936
  Local   -1710.20029 -2494.51836 -1534.19740    -0.12369    -0.28464   278.07537
  n-local -3736.07350 -3734.03446 -3736.57346    -0.00061    -0.00585    -0.64075
  augment  1883.77294  1886.92469  1882.10822     0.01906     0.01196     0.65891
  Kinetic 18974.39785 18979.81784 18970.13075     0.01756     0.00776     3.23793
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.82963     3.04402    -0.37395    -0.00976    -0.01031    -0.55310
  in kB       2.64093     2.84102    -0.34901    -0.00911    -0.00962    -0.51622
  external pressure =        1.71 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1716.65
      direct lattice vectors                 reciprocal lattice vectors
    11.972932205  0.000000000  0.002529737     0.083521733  0.000000000 -0.000017575
     0.000000000 11.940609956  0.000000000     0.000000000  0.083747816  0.000000000
     0.002526747  0.000000000 12.007583043    -0.000017596  0.000000000  0.083280710

  length of vectors
    11.972932472 11.940609956 12.007583308     0.083521735  0.083747816  0.083280712


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.474E+01 -.730E-02 0.111E+02   -.477E+01 0.806E-02 -.112E+02   0.284E-01 -.378E-03 0.592E-01   0.256E-04 0.717E-04 -.153E-04
   0.380E+01 -.129E-01 0.330E+01   -.380E+01 0.131E-01 -.341E+01   0.292E-02 0.786E-04 0.110E+00   0.220E-04 0.694E-04 -.356E-04
   0.641E+01 -.403E-02 -.140E+02   -.639E+01 0.435E-02 0.139E+02   -.170E-01 -.297E-03 0.166E+00   0.208E-04 0.668E-04 0.655E-04
   -.170E+02 -.152E-01 0.938E+01   0.169E+02 0.156E-01 -.948E+01   0.107E+00 -.349E-03 0.962E-01   0.267E-04 0.749E-04 -.586E-04
   0.120E+02 -.213E-01 0.127E+02   -.120E+02 0.219E-01 -.127E+02   -.422E-01 -.139E-03 0.622E-01   -.421E-04 0.674E-04 -.512E-04
   0.257E+02 -.308E+02 0.206E+02   -.255E+02 0.302E+02 -.203E+02   -.150E+00 0.573E+00 -.292E+00   0.151E-04 -.638E-04 0.390E-05
   0.256E+02 0.307E+02 0.206E+02   -.255E+02 -.302E+02 -.203E+02   -.150E+00 -.573E+00 -.292E+00   0.909E-05 -.395E-05 0.237E-05
   0.531E+01 -.220E+02 0.490E+01   -.541E+01 0.219E+02 -.508E+01   0.945E-01 0.134E+00 0.181E+00   0.892E-05 -.707E-04 -.590E-04
   0.274E+02 0.327E+02 -.254E+02   -.272E+02 -.321E+02 0.248E+02   -.139E+00 -.567E+00 0.632E+00   0.750E-05 0.273E-04 0.696E-04
   0.531E+01 0.220E+02 0.490E+01   -.541E+01 -.219E+02 -.508E+01   0.947E-01 -.134E+00 0.182E+00   0.617E-05 0.224E-05 -.560E-04
   0.274E+02 -.327E+02 -.254E+02   -.272E+02 0.321E+02 0.247E+02   -.137E+00 0.566E+00 0.632E+00   0.110E-04 -.942E-04 0.743E-04
   -.136E+02 -.195E-01 0.591E+01   0.135E+02 0.196E-01 -.599E+01   0.602E-01 -.219E-03 0.872E-01   -.174E-04 0.641E-04 -.417E-04
   0.847E+01 -.260E-01 -.170E+02   -.847E+01 0.263E-01 0.168E+02   0.110E-03 -.144E-03 0.213E+00   -.442E-04 0.693E-04 0.109E-03
   -.151E+02 -.655E-02 -.152E+02   0.150E+02 0.848E-02 0.150E+02   0.799E-01 -.228E-02 0.178E+00   0.169E-04 0.727E-04 0.110E-03
   0.101E+02 -.226E-01 0.456E+01   -.100E+02 0.235E-01 -.470E+01   -.435E-01 -.620E-03 0.135E+00   -.408E-05 0.626E-04 -.323E-04
   -.112E+03 -.105E+03 0.194E+02   0.111E+03 0.104E+03 -.190E+02   0.893E+00 0.109E+01 -.350E+00   -.115E-04 -.113E-03 -.444E-04
   0.857E+02 0.173E+03 0.863E+02   -.854E+02 -.172E+03 -.860E+02   -.355E+00 -.753E+00 -.293E+00   0.107E-05 0.512E-04 -.807E-05
   0.857E+02 -.173E+03 0.863E+02   -.854E+02 0.172E+03 -.860E+02   -.355E+00 0.754E+00 -.293E+00   -.144E-05 -.117E-03 -.151E-04
   -.112E+03 0.105E+03 0.194E+02   0.111E+03 -.104E+03 -.190E+02   0.892E+00 -.109E+01 -.350E+00   -.965E-05 0.414E-04 -.347E-04
   -.248E+02 -.324E+02 0.268E+02   0.242E+02 0.318E+02 -.267E+02   0.546E+00 0.568E+00 -.747E-01   -.151E-04 -.866E-04 -.587E-04
   0.181E+02 0.103E+03 -.111E+03   -.177E+02 -.102E+03 0.110E+03   -.412E+00 -.105E+01 0.941E+00   -.250E-04 0.490E-04 0.665E-04
   0.194E+02 0.308E+02 0.257E+02   -.190E+02 -.302E+02 -.256E+02   -.365E+00 -.564E+00 -.780E-01   0.119E-04 0.313E-05 -.516E-04
   -.433E+02 -.421E+02 -.435E+02   0.426E+02 0.410E+02 0.428E+02   0.668E+00 0.101E+01 0.736E+00   0.163E-04 -.113E-03 0.111E-03
   0.181E+02 -.103E+03 -.111E+03   -.177E+02 0.102E+03 0.110E+03   -.410E+00 0.105E+01 0.941E+00   -.309E-04 -.118E-03 0.768E-04
   -.248E+02 0.324E+02 0.268E+02   0.242E+02 -.318E+02 -.267E+02   0.546E+00 -.568E+00 -.747E-01   -.103E-04 0.237E-04 -.584E-04
   -.429E+02 0.424E+02 -.436E+02   0.423E+02 -.414E+02 0.429E+02   0.659E+00 -.102E+01 0.737E+00   0.102E-04 0.426E-04 0.975E-04
   0.194E+02 -.308E+02 0.257E+02   -.190E+02 0.302E+02 -.256E+02   -.365E+00 0.563E+00 -.778E-01   0.167E-04 -.665E-04 -.501E-04
   -.188E+02 -.250E+02 0.444E+01   0.186E+02 0.248E+02 -.470E+01   0.160E+00 0.167E+00 0.258E+00   -.271E-04 -.152E-04 -.759E-04
   0.288E+02 0.742E+02 -.238E+02   -.289E+02 -.737E+02 0.233E+02   0.514E-01 -.531E+00 0.492E+00   -.157E-04 0.807E-04 0.260E-04
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 -----------------------------------------------------------------------------------------------
   -.175E+02 0.192E+00 -.539E+02   0.838E-12 0.512E-12 -.313E-12   0.175E+02 -.199E+00 0.539E+02   -.232E-04 0.871E-04 -.244E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     11.96674      0.00599     12.00151        -0.002184      0.000504     -0.002167
     11.96458      0.00599      3.99807        -0.001828      0.000352     -0.001683
     11.96529      0.00603      8.00197         0.000263      0.000145      0.000997
      3.97239      0.00605     11.99721         0.002572      0.000200     -0.001805
      7.97734      0.00601     12.00556        -0.000988      0.000605      0.000908
     11.96651      3.94973      0.01934        -0.001603     -0.005149      0.000308
     11.96652      8.00290      0.01934        -0.001422      0.005994      0.000452
     11.95665      3.98862      3.99126        -0.000921     -0.004729     -0.000629
     11.96756      7.99260      7.96972         0.000578      0.005862      0.000301
     11.95663      7.96399      3.99121        -0.000683      0.005285     -0.000503
     11.96735      3.96012      7.96974         0.000453     -0.005627      0.000328
      3.98272      0.00606      3.99704         0.002298      0.000050      0.000096
      7.96952      0.00606      7.98830        -0.002612      0.000234      0.001542
      3.97851      0.00626      7.99483         0.000659     -0.000220     -0.000090
      7.97154      0.00607      3.99755        -0.002807      0.000459     -0.001703
      3.93793      3.91892      0.02441         0.001837     -0.005196      0.000752
      8.00285      8.05956      0.03281        -0.001293      0.005424      0.001482
      8.00288      3.89294      0.03284        -0.001332     -0.004752      0.001606
      3.93799      8.03374      0.02435         0.001778      0.005761      0.000728
      3.94907      3.95954      4.00277         0.001523     -0.005292     -0.000061
      8.00142      8.03347      7.95795        -0.001639      0.006158      0.000637
      7.99453      8.00241      4.00336        -0.001656      0.006301     -0.001418
      3.94333      3.92420      7.96283         0.007327     -0.015897     -0.003001
      8.00131      3.91921      7.95797        -0.001509     -0.005694      0.000646
      3.94914      7.99315      4.00274         0.001626      0.005600     -0.000005
      3.94461      8.03008      7.96250         0.000120      0.006679     -0.000649
      7.99451      3.95017      4.00336        -0.001875     -0.005497     -0.001464
      1.97713      1.98405      1.99287        -0.000494     -0.005365     -0.004898
      9.96104      9.97452      9.98146        -0.000269      0.006503     -0.002198
      9.97445      9.97101      1.98728        -0.000482      0.006632     -0.003448
      1.97406      1.99318      9.98439         0.001671     -0.005736     -0.002252
      9.96055      1.97785      9.98150        -0.000137     -0.005493     -0.001822
      1.97685      9.96840      1.99280        -0.000694      0.005806     -0.004998
      1.97462      9.96039      9.98432         0.002415      0.006642     -0.002521
      9.97475      1.98164      1.98734        -0.000562     -0.006529     -0.003200
      1.97755      1.98378      5.97538         0.002236     -0.003797      0.001303
      9.97949      9.96817      5.97337        -0.002189      0.003848     -0.001373
      9.97919      1.98429      5.97343        -0.002248     -0.003542     -0.001285
      1.97781      9.96908      5.97527         0.002066      0.003978      0.001634
      5.97088      1.97732      1.97368         0.002663     -0.006667     -0.000341
      5.97336      9.97629      9.98104        -0.002543      0.004192     -0.003292
      5.97064      9.97514      1.97370         0.002768      0.006926     -0.000335
      5.97274      1.97689      9.98088        -0.002375     -0.005622     -0.003040
      1.94462      5.97626      1.93893        -0.002107     -0.000734     -0.006280
     10.18513      5.97628      9.99494         0.007600     -0.000782     -0.006675
      2.00495      5.97690      9.96566         0.003180     -0.000065     -0.013168
      9.93251      5.97634      1.95293        -0.001441     -0.000950     -0.004495
      1.94679      5.97655      5.95140        -0.006302     -0.000167     -0.013319
      9.91992      5.97625      5.94879        -0.001034     -0.000968     -0.008806
      5.97415      1.99288      5.96845         0.000814     -0.005853      0.001736
      5.97463      9.96078      5.96831         0.000785      0.006319      0.002679
      5.96946      5.97627      2.22473        -0.000521     -0.001056      0.008674
      5.79751      5.97640      9.82448        -0.003269      0.000454     -0.003037
      5.94788      5.97668      6.02363        -0.006200     -0.000180      0.001158
      1.98877      1.99935      0.01778        -0.001600      0.000495     -0.000891
      9.97335      9.96243      0.02127         0.002220     -0.000692     -0.000960
      9.97339      1.99014      0.02124         0.002105      0.000924     -0.000994
      1.98880      9.95322      0.01778        -0.001607      0.000173     -0.000737
     11.96761      1.99518      2.01233         0.001204      0.002251      0.000024
     11.95481      9.92936     10.01512        -0.000990     -0.003107      0.000960
     11.96774      9.95741      2.01231         0.001198     -0.002109      0.000021
     11.95503      2.02311     10.01514        -0.000565      0.004213      0.000657
      1.98837      0.00603      2.00893        -0.000350     -0.000314      0.000677
      9.97472      0.00599     10.01278        -0.001451     -0.000607      0.001663
      1.98090      0.00581     10.01308        -0.001908     -0.000037      0.001222
      9.97168      0.00598      2.01384        -0.000567     -0.000132     -0.000466
      1.98540      1.99445      4.01842        -0.001269      0.001709      0.002137
      9.97394      9.95377      8.03231         0.002257     -0.000884      0.001291
      9.97210      9.95779      4.02449         0.001306     -0.001462      0.002290
      1.98457      1.99604      8.02335        -0.001093      0.000655     -0.000587
      9.97401      1.99885      8.03231         0.002377      0.000872      0.001250
      1.98540      9.95821      4.01843        -0.001018     -0.001309      0.001750
      1.98459      9.95664      8.02336        -0.001063     -0.000531     -0.000632
      9.97210      1.99482      4.02448         0.001258      0.001862      0.002320
      3.98891      1.99877      2.01241        -0.000892      0.001239      0.000936
      7.97542      9.96300     10.01243         0.002348     -0.001427      0.002440
      3.99514      9.93947     10.01164        -0.000002     -0.001839      0.001055
      7.97215      1.99145      2.01443         0.000449      0.001550      0.001140
      7.97229      9.96112      2.01441         0.000436     -0.001542      0.001116
      3.99537      2.01314     10.01165         0.000488      0.002661      0.000785
      7.97570      1.98960     10.01239         0.001540      0.001994      0.002299
      3.98907      9.95383      2.01241        -0.001030     -0.001583      0.000986
      1.99211      3.99203      2.01157        -0.000936      0.008335      0.002800
      9.89497      7.90628     10.02824         0.000461     -0.005945      0.003108
      9.89503      4.04646     10.02820         0.000342      0.006095      0.003068
      1.99214      7.96067      2.01156        -0.000938     -0.007960      0.002839
      1.99285      7.95108     10.01722        -0.003080     -0.006738      0.002844
      9.96893      3.99270      2.00903         0.000429      0.008991      0.000912
      9.96898      7.95986      2.00902         0.000582     -0.008728      0.000929
      1.99280      4.00115     10.01721        -0.002908      0.006216      0.002575
      1.97809      5.97633      0.02214         0.001433     -0.000183      0.003694
      9.93030      5.97633     11.99384        -0.004040      0.000060      0.005043
     11.96612      1.99412      6.01051         0.000829      0.000356     -0.000490
     11.96602      9.95853      6.01049         0.000528     -0.000434     -0.000280
      5.97501      0.00601      2.01204        -0.000299     -0.000597     -0.002495
      5.97404      0.00596     10.00745         0.002700      0.000513      0.001525
      5.97391      1.98987      0.01867         0.001030      0.002281     -0.000189
      5.97390      9.96277      0.01862         0.001228     -0.001634      0.000385
      1.98535      0.00602      6.00788        -0.001177      0.000206      0.000884
      9.97109      0.00604      6.01384         0.001309     -0.000153      0.001194
      0.01642      5.97630     10.00821        -0.001721     -0.000046      0.003051
     11.97259      5.97629      1.99521         0.001864      0.000356     -0.002288
      2.01526      5.97641      4.03193         0.002335     -0.000332      0.008873
      9.88263      5.97640      8.10298        -0.002992     -0.000588      0.002216
      9.95896      5.97632      4.02451        -0.002917     -0.000008      0.006484
      2.02500      5.97643      8.06394         0.002371     -0.000464      0.005647
      3.98475      1.99574      6.00730        -0.001702     -0.000809     -0.000391
      7.97497      9.95370      6.01295         0.001042      0.001077     -0.000754
      3.98469      9.95702      6.00717        -0.001675      0.000612     -0.000360
      7.97509      1.99896      6.01302         0.000654     -0.000887     -0.000922
      5.98794      4.04593      1.93468        -0.000170      0.006821     -0.000132
      6.01651      7.88507     10.04545         0.002092     -0.002269      0.002181
      6.01649      4.06730     10.04537         0.002103      0.002218      0.002643
      5.98794      7.90675      1.93468        -0.000216     -0.006263     -0.000105
      5.97751      2.01256      8.03517         0.000429      0.003133      0.000306
      5.97744      9.93152      4.00989         0.000909     -0.003143      0.000357
      5.97764      9.94014      8.03514         0.000546     -0.001860     -0.000240
      5.97734      2.02109      4.00995         0.000680      0.004640      0.000575
      1.99098      3.98873      6.01263        -0.002510      0.007953      0.000041
      9.97510      7.96171      6.01554         0.002815     -0.007280      0.000836
      9.97515      3.99103      6.01556         0.002683      0.007686      0.000918
      1.99104      7.96398      6.01264        -0.002603     -0.008289     -0.000085
      4.00185      5.97625     10.11588        -0.006232     -0.000012      0.004912
      7.94754      5.97635      1.96543         0.001519     -0.000139     -0.003484
      4.06339      5.97632      1.91932        -0.000146     -0.000267     -0.003465
      0.01068      5.97640      6.03612         0.004315     -0.000319      0.003554
      5.97874      0.00587      6.00268        -0.000997      0.000421     -0.000676
      5.97638      5.97628      4.03053         0.001960      0.000467      0.000326
      6.08137      5.97632      8.02516         0.003634     -0.000219     -0.006653
      4.03028      5.97643      6.04287         0.003015     -0.000846      0.003475
      7.98671      5.97626      6.00012         0.000109     -0.000230      0.003240
      5.98325      4.00043      6.01241        -0.000658      0.007166     -0.001003
      5.98337      7.95190      6.01234        -0.000583     -0.007690     -0.001315
      7.05931      5.97618     11.10148        -0.001239      0.000348      0.000139
 -----------------------------------------------------------------------------------
    total drift:                                0.007343     -0.006985     -0.001312


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1117.60348121 eV

  energy  without entropy=    -1117.60348121  energy(sigma->0) =    -1117.60348121
 


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


    POTLOK:  cpu time    0.1393: real time    0.1485


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


 writing wavefunctions
     LOOP+:  cpu time 9015.7335: real time 9068.2091
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        2.004   5.635   0.344   7.982
    2        2.004   5.636   0.347   7.987
    3        2.004   5.635   0.345   7.983
    4        2.004   5.634   0.345   7.983
    5        2.004   5.635   0.346   7.985
    6        2.004   5.634   0.348   7.986
    7        2.004   5.634   0.348   7.986
    8        2.003   5.634   0.343   7.980
    9        2.004   5.633   0.345   7.982
   10        2.003   5.634   0.343   7.980
   11        2.004   5.633   0.345   7.982
   12        2.004   5.635   0.345   7.984
   13        2.004   5.634   0.345   7.983
   14        2.004   5.634   0.343   7.981
   15        2.004   5.635   0.344   7.983
   16        2.005   5.631   0.354   7.990
   17        2.007   5.633   0.368   8.007
   18        2.007   5.633   0.368   8.007
   19        2.005   5.631   0.354   7.990
   20        2.004   5.633   0.345   7.982
   21        2.005   5.631   0.354   7.990
   22        2.004   5.634   0.348   7.986
   23        2.005   5.632   0.353   7.990
   24        2.005   5.631   0.354   7.990
   25        2.004   5.633   0.345   7.982
   26        2.005   5.632   0.354   7.990
   27        2.004   5.634   0.348   7.986
   28        2.213   6.277   1.744  10.234
   29        2.212   6.272   1.742  10.225
   30        2.213   6.276   1.745  10.234
   31        2.211   6.272   1.741  10.224
   32        2.212   6.272   1.742  10.225
   33        2.213   6.277   1.744  10.234
   34        2.211   6.272   1.741  10.224
   35        2.213   6.276   1.745  10.234
   36        2.214   6.278   1.745  10.237
   37        2.214   6.277   1.746  10.237
   38        2.214   6.277   1.746  10.237
   39        2.214   6.278   1.745  10.237
   40        2.211   6.272   1.742  10.225
   41        2.211   6.269   1.740  10.220
   42        2.211   6.272   1.742  10.225
   43        2.211   6.269   1.740  10.220
   44        2.213   6.271   1.750  10.234
   45        2.236   6.290   1.887  10.413
   46        2.217   6.285   1.769  10.272
   47        2.210   6.268   1.733  10.211
   48        2.214   6.273   1.753  10.239
   49        2.213   6.271   1.751  10.235
   50        2.212   6.272   1.742  10.226
   51        2.212   6.272   1.742  10.226
   52        2.236   6.290   1.885  10.411
   53        2.254   6.302   1.969  10.524
   54        2.216   6.285   1.764  10.265
   55        1.560   3.453   0.000   5.013
   56        1.561   3.453   0.000   5.014
   57        1.561   3.453   0.000   5.014
   58        1.560   3.453   0.000   5.013
   59        1.561   3.455   0.000   5.017
   60        1.561   3.451   0.000   5.012
   61        1.561   3.455   0.000   5.017
   62        1.561   3.451   0.000   5.012
   63        1.562   3.456   0.000   5.018
   64        1.562   3.456   0.000   5.018
   65        1.561   3.453   0.000   5.014
   66        1.562   3.457   0.000   5.019
   67        1.561   3.455   0.000   5.016
   68        1.561   3.453   0.000   5.014
   69        1.561   3.455   0.000   5.016
   70        1.561   3.453   0.000   5.014
   71        1.561   3.453   0.000   5.014
   72        1.561   3.455   0.000   5.016
   73        1.561   3.453   0.000   5.014
   74        1.561   3.455   0.000   5.016
   75        1.561   3.454   0.000   5.015
   76        1.561   3.453   0.000   5.014
   77        1.561   3.451   0.000   5.011
   78        1.561   3.454   0.000   5.014
   79        1.561   3.454   0.000   5.014
   80        1.561   3.451   0.000   5.011
   81        1.561   3.453   0.000   5.014
   82        1.561   3.454   0.000   5.015
   83        1.561   3.454   0.000   5.015
   84        1.560   3.444   0.000   5.004
   85        1.560   3.444   0.000   5.004
   86        1.561   3.454   0.000   5.015
   87        1.561   3.451   0.000   5.012
   88        1.561   3.453   0.000   5.014
   89        1.561   3.453   0.000   5.014
   90        1.561   3.451   0.000   5.012
   91        1.562   3.451   0.000   5.013
   92        1.561   3.445   0.000   5.006
   93        1.561   3.456   0.000   5.017
   94        1.561   3.456   0.000   5.017
   95        1.562   3.456   0.000   5.018
   96        1.562   3.456   0.000   5.017
   97        1.561   3.452   0.000   5.013
   98        1.561   3.452   0.000   5.013
   99        1.562   3.457   0.000   5.018
  100        1.562   3.456   0.000   5.018
  101        1.568   3.482   0.000   5.050
  102        1.561   3.450   0.000   5.011
  103        1.561   3.449   0.000   5.010
  104        1.561   3.438   0.000   4.999
  105        1.561   3.450   0.000   5.011
  106        1.562   3.446   0.000   5.009
  107        1.561   3.455   0.000   5.015
  108        1.560   3.454   0.000   5.014
  109        1.561   3.455   0.000   5.015
  110        1.560   3.454   0.000   5.014
  111        1.560   3.444   0.000   5.005
  112        1.560   3.434   0.000   4.995
  113        1.560   3.434   0.000   4.995
  114        1.560   3.444   0.000   5.005
  115        1.561   3.450   0.000   5.011
  116        1.561   3.451   0.000   5.012
  117        1.561   3.450   0.000   5.011
  118        1.561   3.451   0.000   5.012
  119        1.561   3.455   0.000   5.015
  120        1.561   3.454   0.000   5.015
  121        1.561   3.454   0.000   5.015
  122        1.561   3.455   0.000   5.015
  123        1.568   3.475   0.000   5.043
  124        1.561   3.445   0.000   5.006
  125        1.560   3.439   0.000   5.000
  126        1.561   3.449   0.000   5.010
  127        1.561   3.453   0.000   5.014
  128        1.568   3.481   0.000   5.049
  129        1.567   3.475   0.000   5.042
  130        1.562   3.447   0.000   5.009
  131        1.562   3.452   0.000   5.013
  132        1.561   3.451   0.000   5.012
  133        1.561   3.451   0.000   5.012
  134        0.558   0.005   0.000   0.563
--------------------------------------------------
tot        237.844 594.342  57.053 889.239
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2       -0.000   0.000  -0.000  -0.000
    3        0.000  -0.000   0.000   0.000
    4        0.000  -0.000   0.000   0.000
    5        0.000  -0.000   0.000   0.000
    6        0.000  -0.000   0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8       -0.000   0.000  -0.000  -0.000
    9        0.000  -0.000   0.000   0.000
   10       -0.000   0.000  -0.000  -0.000
   11        0.000  -0.000   0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13        0.000  -0.000   0.000   0.000
   14        0.000  -0.000   0.000   0.000
   15       -0.000   0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000   0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000  -0.000  -0.000
   51        0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000  -0.000
 
 BZINTS: Fermi energy:  5.892742;********** electrons
         Band energy:***********;  BLOECHL correction: -0.129723

 total amount of memory used by VASP MPI-rank0   533465. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      28419. kBytes
   fftplans  :       3994. kBytes
   grid      :      11491. kBytes
   one-center:        279. kBytes
   wavefun   :     459282. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     9167.711
                            User time (sec):     9079.597
                          System time (sec):       88.114
                         Elapsed time (sec):     9222.743
  
                   Maximum memory used (kb):     1066692.
                   Average memory used (kb):           0.
  
                          Minor page faults:      1004397
                          Major page faults:           50
                 Voluntary context switches:         2472
