 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Apr 09 2020 10:33:24) complex          
  
 executed on             LinuxIFC date 2023.04.06  12:34:58
 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  1.000  0.000  0.999-  64 2.81  62 2.82  60 2.82  65 2.82  57 2.82  56 2.82  55 2.82  58 2.82
                            59 2.84  61 2.84  66 2.84  63 2.84  35 3.44  30 3.44  28 3.44  33 3.44
   2  1.000  0.000  0.333-  59 2.81  61 2.81  66 2.81  63 2.81  74 2.82  69 2.82  67 2.82  72 2.82
                            93 2.83  94 2.83 100 2.84  99 2.84  36 3.43  39 3.43  38 3.43  37 3.43
   3  1.000  0.000  0.666-  93 2.81  94 2.81 100 2.81  71 2.82  68 2.82  99 2.82  70 2.82  73 2.82
                            64 2.83  62 2.84  60 2.84  65 2.85  31 3.43  34 3.43  32 3.44  29 3.44
   4  0.332  0.000  0.999-  65 2.80  55 2.81  58 2.81  63 2.83  97 2.83  98 2.83  80 2.83  77 2.83
                            96 2.83  75 2.84  82 2.84  95 2.85  40 3.44  42 3.44  28 3.44  33 3.44
   5  0.668  0.000  1.000-  57 2.81  56 2.81  64 2.81  81 2.81  76 2.81  97 2.82  98 2.82  66 2.82
                            78 2.83  79 2.83  96 2.83  95 2.84  40 3.43  42 3.43  35 3.44  30 3.44
   6  0.001  0.331  0.000-  62 2.80  55 2.80  57 2.80  59 2.81  90 2.82  83 2.83  91 2.83 102 2.83
                            88 2.84 101 2.84  92 2.85  85 2.85  45 3.41  28 3.43  35 3.43  44 3.43
   7  0.001  0.669  0.000-  60 2.80  58 2.80  56 2.80  61 2.81  87 2.82  86 2.83  91 2.83 102 2.83
                            89 2.84 101 2.84  92 2.85  84 2.85  45 3.41  33 3.43  30 3.43  44 3.43
   8  1.000  0.334  0.332-  59 2.81  88 2.81  83 2.81 102 2.82  74 2.82  67 2.82 126 2.83 105 2.83
                           103 2.84  93 2.84 121 2.84 119 2.84  48 3.42  36 3.44  38 3.45  49 3.45
   9  0.000  0.668  0.664-  94 2.79 120 2.80 122 2.80 126 2.80  68 2.81  73 2.81  60 2.83 106 2.85
                            87 2.85 101 2.86 104 2.86  84 2.88  45 3.39  34 3.44  39 3.45  37 3.45
  10  1.000  0.666  0.332-  61 2.81  89 2.81  86 2.81 102 2.82  69 2.82  72 2.82 126 2.83 105 2.83
                           103 2.84  94 2.84 120 2.84 122 2.84  48 3.42  39 3.44  37 3.45  49 3.45
  11  0.000  0.332  0.664-  93 2.79 121 2.80 119 2.80 126 2.80  71 2.81  70 2.81  62 2.83 106 2.85
                            90 2.85 101 2.86 104 2.86  85 2.88  45 3.39  31 3.44  36 3.45  38 3.45
  12  0.334  0.000  0.332-  95 2.81  75 2.81  82 2.81  63 2.81  67 2.82  72 2.82 107 2.83 109 2.83
                           118 2.84 116 2.84  99 2.84 127 2.85  50 3.43  51 3.43  36 3.44  39 3.44
  13  0.667  0.000  0.665- 127 2.80 110 2.80 108 2.80 100 2.81  71 2.82  68 2.82  96 2.84  81 2.85
                            76 2.85  64 2.85 115 2.85 117 2.85  43 3.44  41 3.44  32 3.44  29 3.44
  14  0.333  0.000  0.665- 107 2.80 109 2.80 127 2.81  99 2.81  70 2.81  73 2.81  65 2.83  96 2.85
                           115 2.86 117 2.86  80 2.86  77 2.86  43 3.43  41 3.43  31 3.45  34 3.45
  15  0.667  0.000  0.332-  95 2.81  66 2.81  78 2.81  79 2.81  74 2.82  69 2.82 118 2.83 116 2.83
                           100 2.84 110 2.84 108 2.84 127 2.84  50 3.44  51 3.44  38 3.44  37 3.44
  16  0.329  0.328  0.001-  55 2.74  80 2.76  75 2.78  83 2.79  90 2.79 111 2.80 125 2.80 113 2.82
                            97 2.82  91 2.83 123 2.83  28 3.39  40 3.43  44 3.43  31 3.43  43 3.48
  17  0.672  0.671  0.001-  56 2.73 112 2.74  84 2.77  79 2.77  89 2.78  76 2.79 124 2.79 134 2.80
                            92 2.80 114 2.81  98 2.83  30 3.38  29 3.42  42 3.43  47 3.44  41 3.50
  18  0.672  0.329  0.001-  57 2.73 113 2.74  85 2.77  78 2.77  88 2.78  81 2.79 124 2.79 134 2.80
                            92 2.80 111 2.81  97 2.83  35 3.38  32 3.42  40 3.43  47 3.44  43 3.50
  19  0.329  0.672  0.001-  58 2.74  77 2.76  82 2.78  86 2.79  87 2.79 114 2.80 125 2.80 112 2.82
                            98 2.82  91 2.83 123 2.83  33 3.39  42 3.43  44 3.43  34 3.43  41 3.48
  20  0.330  0.331  0.333-  67 2.77  75 2.79  83 2.79 103 2.80 118 2.81 119 2.81 107 2.81 130 2.86
                           132 2.86 128 2.86 111 2.90 125 2.90  52 3.37  36 3.42  50 3.43  28 3.44
  21  0.670  0.670  0.665- 108 2.76  68 2.77 120 2.78 117 2.78 104 2.79  84 2.80  76 2.82 133 2.83
                           131 2.83 129 2.85 112 2.94  29 3.41  37 3.42  49 3.45  53 3.47  51 3.47
  22  0.669  0.669  0.333-  69 2.78  79 2.79  89 2.80 116 2.80 105 2.80 108 2.81 120 2.81 131 2.85
                           133 2.85 128 2.86 124 2.90 114 2.91  52 3.36  37 3.41  49 3.42  51 3.43
  23  0.329  0.329  0.663-  70 2.75 107 2.75 119 2.75 115 2.79  80 2.81 106 2.81 130 2.82  90 2.83
                           132 2.83 129 2.91 123 2.94 113 3.05  53 3.34  36 3.41  31 3.42  50 3.45
  24  0.670  0.330  0.665- 110 2.76  71 2.77 121 2.78 115 2.78 104 2.79  85 2.80  81 2.82 132 2.83
                           131 2.83 129 2.85 113 2.94  32 3.41  38 3.42  49 3.45  53 3.47  50 3.47
  25  0.330  0.669  0.333-  72 2.77  82 2.79  86 2.79 103 2.80 116 2.81 122 2.81 109 2.81 130 2.86
                           133 2.86 128 2.86 114 2.90 125 2.90  52 3.37  39 3.42  51 3.43  33 3.44
  26  0.329  0.671  0.663-  73 2.75 109 2.75 122 2.75 117 2.79  77 2.81 106 2.81 130 2.82  87 2.83
                           133 2.83 129 2.91 123 2.94 112 3.05  53 3.34  39 3.41  34 3.42  51 3.45
  27  0.669  0.331  0.333-  74 2.78  78 2.79  88 2.80 118 2.80 105 2.80 110 2.81 121 2.81 131 2.85
                           132 2.85 128 2.86 124 2.90 111 2.91  52 3.36  38 3.41  49 3.42  50 3.43
  28  0.166  0.166  0.165-  55 1.96  63 1.98  59 1.99  83 2.01  75 2.01  67 2.04  16 3.39   6 3.43
                             4 3.44  20 3.44   1 3.44   2 3.45  12 3.46   8 3.47
  29  0.833  0.834  0.831-  68 1.94  64 1.98  76 1.99  60 2.01  84 2.04  56 2.06  21 3.41  17 3.42
                            13 3.44   3 3.44   5 3.45   9 3.46   1 3.47   7 3.48
  30  0.834  0.834  0.165-  56 1.96  66 1.98  61 1.98  89 2.01  79 2.01  69 2.04  17 3.38   7 3.43
                             1 3.44   5 3.44  22 3.44   2 3.45  10 3.46  15 3.46
  31  0.165  0.166  0.831-  70 1.95  62 1.97  65 1.99  90 2.01  80 2.04  55 2.06  23 3.42   3 3.43
                            16 3.43  11 3.44   6 3.45  14 3.45   1 3.45   4 3.47
  32  0.833  0.166  0.831-  71 1.94  64 1.98  81 1.99  62 2.01  85 2.04  57 2.06  24 3.41  18 3.42
                            13 3.44   3 3.44   5 3.45  11 3.46   1 3.47   6 3.48
  33  0.166  0.834  0.165-  58 1.96  63 1.98  61 1.99  86 2.01  82 2.01  72 2.04  19 3.39   7 3.43
                             4 3.44  25 3.44   1 3.44   2 3.45  12 3.46  10 3.47
  34  0.165  0.834  0.831-  73 1.95  60 1.97  65 1.99  87 2.01  77 2.04  58 2.06  26 3.42   3 3.43
                            19 3.43   9 3.44   7 3.45  14 3.45   1 3.45   4 3.47
  35  0.834  0.166  0.165-  57 1.96  66 1.98  59 1.98  88 2.01  78 2.01  74 2.04  18 3.38   6 3.43
                             1 3.44   5 3.44  27 3.44   2 3.45   8 3.46  15 3.46
  36  0.165  0.166  0.497-  67 1.94  99 1.98  93 1.98 119 2.00 107 2.02  70 2.06  23 3.41  20 3.42
                             2 3.43  12 3.44   8 3.44  11 3.45   3 3.46  14 3.47
  37  0.834  0.834  0.497-  69 1.95 100 1.98  94 2.00 108 2.00 120 2.00  68 2.06  22 3.41  21 3.42
                             2 3.43  15 3.44  10 3.45   9 3.45  13 3.46   3 3.46
  38  0.834  0.166  0.497-  74 1.95 100 1.98  93 2.00 110 2.00 121 2.00  71 2.06  27 3.41  24 3.42
                             2 3.43  15 3.44   8 3.45  11 3.45  13 3.46   3 3.46
  39  0.165  0.834  0.497-  72 1.94  99 1.98  94 1.98 122 2.00 109 2.02  73 2.06  26 3.41  25 3.42
                             2 3.43  12 3.44  10 3.44   9 3.45   3 3.46  14 3.47
  40  0.500  0.166  0.163-  97 1.93  95 1.98  78 1.99  75 1.99 111 2.06 118 2.07  18 3.43   5 3.43
                            16 3.43   4 3.44  12 3.47  15 3.47  27 3.49  20 3.49
  41  0.500  0.836  0.831- 117 1.92  96 1.96  77 1.97  76 2.00  98 2.05 112 2.17  14 3.43  13 3.44
                             4 3.45   5 3.46  21 3.47  26 3.48  19 3.48  17 3.50
  42  0.500  0.834  0.163-  98 1.93  95 1.98  79 1.99  82 1.99 114 2.06 116 2.07  17 3.43   5 3.43
                            19 3.43   4 3.44  12 3.47  15 3.47  22 3.49  25 3.49
  43  0.500  0.164  0.831- 115 1.92  96 1.96  80 1.97  81 2.00  97 2.05 113 2.17  14 3.43  13 3.44
                             4 3.45   5 3.46  24 3.47  23 3.48  16 3.48  18 3.50
  44  0.167  0.500  0.162-  91 1.94  83 1.99  86 1.99 102 2.00 125 2.06 103 2.06  16 3.43  19 3.43
                             6 3.43   7 3.43   8 3.48  10 3.48  20 3.48  25 3.48
  45  0.846  0.500  0.831- 101 1.86 104 1.93  85 1.97  84 1.97  92 2.03  11 3.39   9 3.39   6 3.41
                             7 3.41  24 3.55  21 3.55  18 3.56  17 3.56
  46  0.167  0.500  0.830- 106 1.93  90 1.98  87 1.98 101 1.99 123 2.02  91 2.05  23 3.46  26 3.46
                            11 3.46   9 3.46  16 3.49  19 3.49   6 3.49   7 3.49
  47  0.835  0.500  0.163- 102 1.96  92 1.97  88 1.98  89 1.98 105 2.05 124 2.09   6 3.44   7 3.44
                            18 3.44  17 3.44   8 3.46  10 3.46  27 3.49  22 3.49
  48  0.165  0.500  0.496- 103 1.95 126 1.97 119 1.99 122 1.99 130 2.05 106 2.09   8 3.42  10 3.42
                            20 3.44  25 3.44  11 3.46   9 3.46  23 3.48  26 3.48
  49  0.831  0.500  0.496- 105 1.95 131 1.97 121 1.99 120 1.99 126 2.03 104 2.10  27 3.42  22 3.42
                             8 3.45  10 3.45  24 3.45  21 3.45  11 3.49   9 3.49
  50  0.500  0.167  0.496- 118 1.93 107 1.99 127 1.99 110 2.00 132 2.00 115 2.12  27 3.43  20 3.43
                            12 3.43  15 3.44  23 3.45  24 3.47  13 3.48  14 3.48
  51  0.500  0.833  0.496- 116 1.93 109 1.99 127 1.99 108 2.00 133 2.00 117 2.12  22 3.43  25 3.43
                            12 3.43  15 3.44  26 3.45  21 3.47  13 3.48  14 3.48
  52  0.500  0.500  0.185- 128 1.80 124 1.94 111 1.95 114 1.95 125 1.96  27 3.36  22 3.36  20 3.37
                            25 3.37  18 3.64  17 3.64  16 3.65  19 3.65
  53  0.489  0.500  0.814- 129 1.78 123 1.86 113 1.90 112 1.90  23 3.34  26 3.34  24 3.47  21 3.47
                            16 3.59  19 3.59  18 3.74  17 3.74
  54  0.498  0.500  0.500- 130 1.94 128 1.97 132 1.97 133 1.97 129 2.00 131 2.02  20 3.48  25 3.48
                            23 3.48  26 3.48  24 3.50  21 3.50  27 3.50  22 3.50
  55  0.167  0.167  0.002-  28 1.96  31 2.06  16 2.74   6 2.80   4 2.81   1 2.82
  56  0.833  0.833  0.002-  30 1.96  29 2.06  17 2.73   7 2.80   5 2.81   1 2.82
  57  0.833  0.167  0.002-  35 1.96  32 2.06  18 2.73   6 2.80   5 2.81   1 2.82
  58  0.167  0.833  0.002-  33 1.96  34 2.06  19 2.74   7 2.80   4 2.81   1 2.82
  59  1.000  0.167  0.167-  35 1.98  28 1.99   6 2.81   2 2.81   8 2.81   1 2.84
  60  0.000  0.832  0.834-  34 1.97  29 2.01   7 2.80   1 2.82   9 2.83   3 2.84
  61  1.000  0.833  0.167-  30 1.98  33 1.99   7 2.81   2 2.81  10 2.81   1 2.84
  62  0.000  0.168  0.834-  31 1.97  32 2.01   6 2.80   1 2.82  11 2.83   3 2.84
  63  0.167  0.000  0.167-  28 1.98  33 1.98   2 2.81  12 2.81   4 2.83   1 2.84
  64  0.834  0.000  0.834-  32 1.98  29 1.98   5 2.81   1 2.81   3 2.83  13 2.85
  65  0.167  0.000  0.834-  31 1.99  34 1.99   4 2.80   1 2.82  14 2.83   3 2.85
  66  0.833  0.000  0.167-  35 1.98  30 1.98  15 2.81   2 2.81   5 2.82   1 2.84
  67  0.167  0.166  0.335-  36 1.94  28 2.04  20 2.77   2 2.82  12 2.82   8 2.82
  68  0.833  0.833  0.669-  29 1.94  37 2.06  21 2.77   9 2.81   3 2.82  13 2.82
  69  0.833  0.833  0.335-  37 1.95  30 2.04  22 2.78   2 2.82  15 2.82  10 2.82
  70  0.167  0.166  0.669-  31 1.95  36 2.06  23 2.75  11 2.81  14 2.81   3 2.82
  71  0.833  0.167  0.669-  32 1.94  38 2.06  24 2.77  11 2.81   3 2.82  13 2.82
  72  0.167  0.834  0.335-  39 1.94  33 2.04  25 2.77   2 2.82  12 2.82  10 2.82
  73  0.167  0.834  0.669-  34 1.95  39 2.06  26 2.75   9 2.81  14 2.81   3 2.82
  74  0.833  0.167  0.335-  38 1.95  35 2.04  27 2.78   2 2.82  15 2.82   8 2.82
  75  0.334  0.167  0.167-  40 1.99  28 2.01  16 2.78  20 2.79  12 2.81   4 2.84
  76  0.667  0.833  0.834-  29 1.99  41 2.00  17 2.79   5 2.81  21 2.82  13 2.85
  77  0.336  0.831  0.834-  41 1.97  34 2.04  19 2.76  26 2.81   4 2.83  14 2.86
  78  0.666  0.167  0.167-  40 1.99  35 2.01  18 2.77  27 2.79  15 2.81   5 2.83
  79  0.666  0.833  0.167-  42 1.99  30 2.01  17 2.77  22 2.79  15 2.81   5 2.83
  80  0.336  0.169  0.834-  43 1.97  31 2.04  16 2.76  23 2.81   4 2.83  14 2.86
  81  0.667  0.167  0.834-  32 1.99  43 2.00  18 2.79   5 2.81  24 2.82  13 2.85
  82  0.334  0.833  0.167-  42 1.99  33 2.01  19 2.78  25 2.79  12 2.81   4 2.84
  83  0.167  0.334  0.167-  44 1.99  28 2.01  16 2.79  20 2.79   8 2.81   6 2.83
  84  0.830  0.664  0.834-  45 1.97  29 2.04  17 2.77  21 2.80   7 2.85   9 2.88
  85  0.830  0.336  0.834-  45 1.97  32 2.04  18 2.77  24 2.80   6 2.85  11 2.88
  86  0.167  0.666  0.167-  44 1.99  33 2.01  19 2.79  25 2.79  10 2.81   7 2.83
  87  0.167  0.666  0.834-  46 1.98  34 2.01  19 2.79   7 2.82  26 2.83   9 2.85
  88  0.833  0.334  0.167-  47 1.98  35 2.01  18 2.78  27 2.80   8 2.81   6 2.84
  89  0.833  0.666  0.167-  47 1.98  30 2.01  17 2.78  22 2.80  10 2.81   7 2.84
  90  0.167  0.334  0.834-  46 1.98  31 2.01  16 2.79   6 2.82  23 2.83  11 2.85
  91  0.166  0.500  0.001-  44 1.94  46 2.05   6 2.83   7 2.83  16 2.83  19 2.83
  92  0.832  0.500  1.000-  47 1.97  45 2.03  18 2.80  17 2.80   6 2.85   7 2.85
  93  0.000  0.167  0.500-  36 1.98  38 2.00  11 2.79   3 2.81   2 2.83   8 2.84
  94  0.000  0.833  0.500-  39 1.98  37 2.00   9 2.79   3 2.81   2 2.83  10 2.84
  95  0.500  0.000  0.168-  40 1.98  42 1.98  12 2.81  15 2.81   5 2.84   4 2.85
  96  0.500  0.000  0.834-  43 1.96  41 1.96   4 2.83   5 2.83  13 2.84  14 2.85
  97  0.500  0.166  0.002-  40 1.93  43 2.05   5 2.82  16 2.82   4 2.83  18 2.83
  98  0.500  0.834  0.002-  42 1.93  41 2.05   5 2.82  19 2.82   4 2.83  17 2.83
  99  0.167  0.000  0.500-  36 1.98  39 1.98  14 2.81   3 2.82   2 2.84  12 2.84
 100  0.833  0.000  0.501-  38 1.98  37 1.98  13 2.81   3 2.81   2 2.84  15 2.84
 101  0.001  0.500  0.833-  45 1.86  46 1.99   6 2.84   7 2.84  11 2.86   9 2.86
 102  0.999  0.500  0.166-  47 1.96  44 2.00   8 2.82  10 2.82   6 2.83   7 2.83
 103  0.169  0.500  0.334-  48 1.95  44 2.06  20 2.80  25 2.80   8 2.84  10 2.84
 104  0.830  0.500  0.672-  45 1.93  49 2.10  24 2.79  21 2.79  11 2.86   9 2.86
 105  0.831  0.500  0.334-  49 1.95  47 2.05  27 2.80  22 2.80   8 2.83  10 2.83
 106  0.169  0.500  0.670-  46 1.93  48 2.09  23 2.81  26 2.81  11 2.85   9 2.85
 107  0.334  0.167  0.501-  50 1.99  36 2.02  23 2.75  14 2.80  20 2.81  12 2.83
 108  0.667  0.833  0.501-  37 2.00  51 2.00  21 2.76  13 2.80  22 2.81  15 2.84
 109  0.334  0.833  0.501-  51 1.99  39 2.02  26 2.75  14 2.80  25 2.81  12 2.83
 110  0.667  0.167  0.501-  38 2.00  50 2.00  24 2.76  13 2.80  27 2.81  15 2.84
 111  0.500  0.338  0.160-  52 1.95  40 2.06  16 2.80  18 2.81  20 2.90  27 2.91
 112  0.505  0.655  0.846-  53 1.90  41 2.17  17 2.74  19 2.82  21 2.94  26 3.05
 113  0.505  0.345  0.846-  53 1.90  43 2.17  18 2.74  16 2.82  24 2.94  23 3.05
 114  0.500  0.662  0.160-  52 1.95  42 2.06  19 2.80  17 2.81  25 2.90  22 2.91
 115  0.500  0.171  0.672-  43 1.92  50 2.12  24 2.78  23 2.79  13 2.85  14 2.86
 116  0.500  0.831  0.335-  51 1.93  42 2.07  22 2.80  25 2.81  15 2.83  12 2.84
 117  0.500  0.829  0.672-  41 1.92  51 2.12  21 2.78  26 2.79  13 2.85  14 2.86
 118  0.500  0.169  0.335-  50 1.93  40 2.07  27 2.80  20 2.81  15 2.83  12 2.84
 119  0.167  0.333  0.501-  48 1.99  36 2.00  23 2.75  11 2.80  20 2.81   8 2.84
 120  0.833  0.666  0.501-  49 1.99  37 2.00  21 2.78   9 2.80  22 2.81  10 2.84
 121  0.833  0.334  0.501-  49 1.99  38 2.00  24 2.78  11 2.80  27 2.81   8 2.84
 122  0.167  0.667  0.501-  48 1.99  39 2.00  26 2.75   9 2.80  25 2.81  10 2.84
 123  0.336  0.500  0.838-  53 1.86  46 2.02  16 2.83  19 2.83  23 2.94  26 2.94
 124  0.661  0.500  0.159-  52 1.94  47 2.09  18 2.79  17 2.79  27 2.90  22 2.90
 125  0.338  0.500  0.160-  52 1.96  44 2.06  16 2.80  19 2.80  20 2.90  25 2.90
 126  0.001  0.500  0.501-  48 1.97  49 2.03  11 2.80   9 2.80   8 2.83  10 2.83
 127  0.500  0.000  0.502-  50 1.99  51 1.99  13 2.80  14 2.81  15 2.84  12 2.85
 128  0.500  0.500  0.335-  52 1.80  54 1.97  27 2.86  22 2.86  20 2.86  25 2.86
 129  0.502  0.500  0.666-  53 1.78  54 2.00  24 2.85  21 2.85  23 2.91  26 2.91
 130  0.336  0.500  0.501-  54 1.94  48 2.05  23 2.82  26 2.82  20 2.86  25 2.86
 131  0.666  0.500  0.500-  49 1.97  54 2.02  24 2.83  21 2.83  27 2.85  22 2.85
 132  0.500  0.335  0.501-  54 1.97  50 2.00  24 2.83  23 2.83  27 2.85  20 2.86
 133  0.500  0.665  0.501-  54 1.97  51 2.00  21 2.83  26 2.83  22 2.85  25 2.86
 134  0.659  0.500  0.843-  18 2.80  17 2.80
 
  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  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1h.


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

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


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


The dynamic configuration has the point symmetry C_1h.


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  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The magnetic configuration has the point symmetry C_1h.


 Subroutine INISYM returns: Found  2 space group operations
 (whereof  2 operations are pure point group operations),
 and found     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
    2    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     10 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      4.000000
  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      4.000000
  0.333333  0.333333  0.333333      4.000000
 -0.333333  0.333333  0.333333      4.000000
 
 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      4.000000
 -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      4.000000
  0.027835  0.027916  0.027754      4.000000
 -0.027846  0.027916  0.027766      4.000000
 
 TETIRR: Found     75 inequivalent tetrahedra from      162


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




 Dimension of arrays:
   k-points           NKPTS =     10   k-points in BZ     NKDIM =     10   number of bands    NBANDS=    708
   number of dos      NEDOS =   1000   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= -5     # 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       0.148
  -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       0.148
   0.02783471  0.02791594  0.02775438       0.148
  -0.02784644  0.02791594  0.02776610       0.148
 
 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       0.148
   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       0.148
   0.33333333  0.33333333  0.33333333       0.148
  -0.33333333  0.33333333  0.33333333       0.148
 
 position of ions in fractional coordinates (direct lattice) 
   0.99994938  0.00000000  0.99914079
   0.99977946  0.00000000  0.33255053
   0.99976193  0.00000000  0.66581518
   0.33192911  0.00000000  0.99934142
   0.66802918  0.00000000  0.99995791
   0.00057682  0.33135986  0.00027525
   0.00057682  0.66864017  0.00027525
   0.99986822  0.33360872  0.33243524
   0.00011428  0.66791533  0.66396097
   0.99986822  0.66639131  0.33243524
   0.00011428  0.33208470  0.66396097
   0.33357202  0.00000000  0.33239774
   0.66659900  0.00000000  0.66499970
   0.33300161  0.00000000  0.66528777
   0.66657743  0.00000000  0.33244075
   0.32905537  0.32830104  0.00053832
   0.67161920  0.67129812  0.00137830
   0.67161920  0.32870191  0.00137830
   0.32905537  0.67169899  0.00053832
   0.33041350  0.33081018  0.33293913
   0.66950116  0.67004968  0.66460760
   0.66916247  0.66922924  0.33306242
   0.32921413  0.32864285  0.66308064
   0.66950116  0.32995035  0.66460760
   0.33041350  0.66918985  0.33293913
   0.32921413  0.67135718  0.66308064
   0.66916247  0.33077079  0.33306242
   0.16617343  0.16578585  0.16493528
   0.83268839  0.83437301  0.83067440
   0.83435961  0.83406248  0.16505119
   0.16490380  0.16624415  0.83058329
   0.83268839  0.16562698  0.83067440
   0.16617343  0.83421413  0.16493528
   0.16490380  0.83375584  0.83058329
   0.83435961  0.16593751  0.16505119
   0.16549593  0.16558920  0.49689327
   0.83357750  0.83404610  0.49728470
   0.83357750  0.16595388  0.49728470
   0.16549593  0.83441078  0.49689327
   0.50013121  0.16557463  0.16250677
   0.49967435  0.83602440  0.83143062
   0.50013121  0.83442535  0.16250677
   0.49967435  0.16397559  0.83143062
   0.16651376  0.50000000  0.16245275
   0.84559442  0.50000000  0.83129435
   0.16681768  0.50000000  0.83030561
   0.83538610  0.50000000  0.16343203
   0.16478588  0.50000000  0.49628691
   0.83090674  0.50000000  0.49643630
   0.49976760  0.16693548  0.49569614
   0.49976760  0.83306450  0.49569614
   0.50025667  0.50000000  0.18532509
   0.48897672  0.50000000  0.81416048
   0.49809753  0.50000000  0.49950383
   0.16692322  0.16677896  0.00184110
   0.83337070  0.83300412  0.00187339
   0.83337070  0.16699586  0.00187339
   0.16692322  0.83322103  0.00184110
   0.99994872  0.16663534  0.16733962
   0.00012889  0.83238781  0.83388392
   0.99994872  0.83336464  0.16733962
   0.00012889  0.16761217  0.83388392
   0.16666607  0.00000000  0.16736229
   0.83355562  0.00000000  0.83397272
   0.16734775  0.00000000  0.83397808
   0.83327487  0.00000000  0.16738084
   0.16661850  0.16645322  0.33499232
   0.83347691  0.83322777  0.66878507
   0.83334613  0.83343598  0.33510321
   0.16677228  0.16634513  0.66855594
   0.83347691  0.16677222  0.66878507
   0.16661850  0.83354677  0.33499232
   0.16677228  0.83365486  0.66855594
   0.83334613  0.16656400  0.33510321
   0.33372917  0.16683784  0.16740470
   0.66684290  0.83323526  0.83441761
   0.33556030  0.83132170  0.83426549
   0.66615001  0.16717933  0.16734117
   0.66615001  0.83282066  0.16734117
   0.33556030  0.16867828  0.83426549
   0.66684290  0.16676473  0.83441761
   0.33372917  0.83316214  0.16740470
   0.16679295  0.33377615  0.16730876
   0.83046076  0.66387807  0.83410483
   0.83046076  0.33612196  0.83410483
   0.16679295  0.66622388  0.16730876
   0.16681857  0.66585751  0.83380104
   0.83327398  0.33389950  0.16746507
   0.83327398  0.66610053  0.16746507
   0.16681857  0.33414252  0.83380104
   0.16623252  0.50000000  0.00113079
   0.83186863  0.50000000  0.99960875
   0.00026070  0.16650509  0.50044262
   0.00026070  0.83349489  0.50044262
   0.50009160  0.00000000  0.16761430
   0.50013242  0.00000000  0.83372624
   0.50024637  0.16584334  0.00205406
   0.50024637  0.83415665  0.00205406
   0.16666015  0.00000000  0.50040725
   0.83328813  0.00000000  0.50071874
   0.00061486  0.50000000  0.83337976
   0.99915428  0.50000000  0.16613525
   0.16883415  0.50000000  0.33425395
   0.82964726  0.50000000  0.67152794
   0.83112668  0.50000000  0.33384799
   0.16866254  0.50000000  0.66999785
   0.33391619  0.16655762  0.50062714
   0.66672720  0.83291599  0.50096764
   0.33391619  0.83344236  0.50062714
   0.66672720  0.16708399  0.50096764
   0.49963226  0.33840188  0.16016161
   0.50514360  0.65501577  0.84567025
   0.50514360  0.34498426  0.84567025
   0.49963226  0.66159815  0.16016161
   0.50037436  0.17060693  0.67180882
   0.50014387  0.83120071  0.33502023
   0.50037436  0.82939305  0.67180882
   0.50014387  0.16879927  0.33502023
   0.16701763  0.33336721  0.50054051
   0.83335148  0.66642935  0.50065521
   0.83335148  0.33357068  0.50065521
   0.16701763  0.66663282  0.50054051
   0.33573770  0.50000000  0.83830080
   0.66059678  0.50000000  0.15949368
   0.33828322  0.50000000  0.15958981
   0.00057852  0.50000000  0.50068055
   0.50032502  0.00000000  0.50156200
   0.49992399  0.50000000  0.33529044
   0.50209115  0.50000000  0.66625660
   0.33585003  0.50000000  0.50105616
   0.66647197  0.50000000  0.50040730
   0.50019113  0.33467942  0.50056450
   0.50019113  0.66532061  0.50056450
   0.65941816  0.50000000  0.84253226
 
 position of ions in cartesian coordinates  (Angst):
  11.97485069  0.00000000 11.99979563
  11.97113192  0.00000000  3.99565727
  11.97176413  0.00000000  7.99736022
   3.97668977  0.00000000 12.00051483
   8.00079477  0.00000000 12.00876756
   0.00690697  3.95663879  0.00330649
   0.00690697  7.98397153  0.00330649
  11.97219436  3.98349162  3.99427310
   0.00304590  7.97531650  7.97256681
  11.97219436  7.95711869  3.99427310
   0.00304590  3.96529382  7.97256681
   3.99467502  0.00000000  3.99213733
   7.98282488  0.00000000  7.98672547
   3.98868676  0.00000000  7.98934050
   7.98172642  0.00000000  3.99349619
   3.93975896  3.92011470  0.00729631
   8.04125467  8.01570905  0.01824902
   8.04125467  3.92490126  0.01824902
   3.93975896  8.02049562  0.00729631
   3.95685974  3.95007530  3.99863006
   8.01757125  8.00080191  7.98202459
   8.01267844  7.99100528  4.00096748
   3.94333390  3.92419605  7.96282869
   8.01757125  3.93980841  7.98202459
   3.95685974  7.99053501  3.99863006
   3.94333390  8.01641427  7.96282869
   8.01267844  3.94960503  4.00096748
   1.98999995  1.97958418  1.98089447
   9.97182057  9.96292262  9.97649830
   9.99014804  9.95921469  1.98397663
   1.97648067  1.98505654  9.97371500
   9.97182057  1.97768716  9.97649830
   1.98999995  9.96102560  1.98089447
   1.97648067  9.95555324  9.97371500
   9.99014804  1.98139508  1.98397663
   1.98272709  1.97723610  5.96690589
   9.98162341  9.95901918  5.97329600
   9.98162341  1.98159060  5.97329600
   1.98272709  9.96337368  5.96690589
   5.98844770  1.97706212  1.95257872
   5.98466792  9.98264124  9.98473625
   5.98844770  9.96354765  1.95257872
   5.98466792  1.95796853  9.98473625
   1.99406838  5.97030498  1.95108607
  10.12634510  5.97030498  9.98397505
   1.99939477  5.97030498  9.97038561
  10.00243403  5.97030498  1.96453694
   1.97422418  5.97030498  5.95962318
   9.94964449  5.97030498  5.96310208
   5.98493607  1.99331149  5.95337686
   5.98493607  9.94729829  5.95337686
   5.99000747  5.97030498  2.22657187
   5.85654226  5.97030498  9.77733655
   5.96495008  5.97030498  5.99909382
   1.99856507  1.99144246  0.02252941
   9.97789565  9.94657734  0.02460311
   9.97789565  1.99403244  0.02460311
   1.99856507  9.94916731  0.02252941
  11.97274108  1.98972765  2.01187403
   0.00365026  9.93921817 10.01293073
  11.97274108  9.95088213  2.01187403
   0.00365026  2.00139160 10.01293073
   1.99590440  0.00000000  2.01003827
   9.98221211  0.00000000 10.01610541
   2.00575046  0.00000000 10.01448435
   9.97716644  0.00000000  2.01194724
   1.99575843  1.98755292  4.02286963
   9.98085240  9.94924780  8.03260074
   9.97844341  9.95173398  4.02588777
   1.99844245  1.98626226  8.02816282
   9.98085240  1.99136198  8.03260074
   1.99575843  9.95305685  4.02286963
   1.99844245  9.95434751  8.02816282
   9.97844341  1.98887579  4.02588777
   3.99613972  1.99214561  2.01097006
   7.98617314  9.94933720 10.02102571
   4.01974869  9.92648820 10.01836106
   7.97619177  1.99622311  2.01104812
   7.97619177  9.94438666  2.01104812
   4.01974869  2.01412158 10.01836106
   7.98617314  1.99127258 10.02102571
   3.99613972  9.94846417  2.01097006
   1.99742344  3.98549086  2.00939572
   9.94515796  7.92710910 10.01768390
   9.94515796  4.01350121 10.01768390
   1.99742344  7.95511946  2.00939572
   1.99941418  7.95074477 10.01235725
   9.97715605  3.98696369  2.01295867
   9.97715605  7.95364662  2.01295867
   1.99941418  3.98986555 10.01235725
   1.99029352  5.97030498  0.01399860
   9.96243246  5.97030498 12.00498949
   0.00438581  1.98817236  6.00910695
   0.00438581  9.95243742  6.00910695
   5.98798634  0.00000000  2.01390771
   5.99015815  0.00000000 10.01230222
   5.98942107  1.98027060  0.02592982
   5.98942107  9.96033918  0.02592982
   1.99667510  0.00000000  6.00910317
   9.97816744  0.00000000  6.01452981
   0.00946738  5.97030498 10.00687827
  11.96322623  5.97030498  1.99741045
   2.02228437  5.97030498  4.01400922
   9.93500716  5.97030498  8.06552625
   9.95186694  5.97030498  4.01081000
   2.02107812  5.97030498  8.04548146
   3.99922085  1.98879959  6.01216664
   7.98394540  9.94552498  6.01709714
   3.99922085  9.95181018  6.01216664
   7.98394540  1.99508480  6.01709714
   5.98246786  4.04072483  1.92441779
   6.05018692  7.82128779 10.15573362
   6.05018692  4.11932252 10.15573362
   5.98246786  7.89988549  1.92441779
   5.99264584  2.03715084  8.06806597
   5.98903511  9.92504348  4.02404852
   5.99264584  9.90345893  8.06806597
   5.98903511  2.01556630  4.02404852
   2.00095545  3.98060782  6.01070427
   9.97892581  7.95757289  6.01376714
   9.97892581  3.98303742  6.01376714
   2.00095545  7.96000249  6.01070427
   4.02188286  5.97030498 10.06681576
   7.90968343  5.97030498  1.91680478
   4.05064529  5.97030498  1.91714363
   0.00819172  5.97030498  6.01196478
   5.99162492  0.00000000  6.02381302
   5.98640323  5.97030498  4.02729246
   6.01318674  5.97030498  8.00140156
   4.02237565  5.97030498  6.01732303
   7.98088806  5.97030498  6.01036815
   5.99001925  3.99627641  6.01183521
   5.99001925  7.94433391  6.01183521
   7.89729785  5.97030498 10.11844420
 


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


 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 :   0.0000 0.0000 0.3333  plane waves:   43584
 k-point  6 :   0.3333 0.0000 0.3333  plane waves:   43615
 k-point  7 :  -0.3333 0.0000 0.3333  plane waves:   43603
 k-point  8 :   0.0000 0.3333 0.3333  plane waves:   43612
 k-point  9 :   0.3333 0.3333 0.3333  plane waves:   43590
 k-point 10 :  -0.3333 0.3333 0.3333  plane waves:   43591

 maximum and minimum number of plane-waves per node :      2758     2703

 maximum number of plane-waves:     43615
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   21   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   391463. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      21720. kBytes
   fftplans  :       3993. kBytes
   grid      :      11491. kBytes
   one-center:        279. kBytes
   wavefun   :     323980. 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          830 (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    0.0049: real time    0.0052


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


    POTLOK:  cpu time    0.1249: real time    0.1281
    SETDIJ:  cpu time    0.0300: real time    0.0305
     EDDAV:  cpu time  167.7002: real time  168.6682
 BZINTS: Fermi energy: 23.285299;********** electrons
         Band energy:4503.576792;  BLOECHL correction: -0.017782
       DOS:  cpu time    0.1348: real time    0.1692
    --------------------------------------------
      LOOP:  cpu time  167.9899: real time  168.9960

 eigenvalue-minimisations  : 28320
 total energy-change (2. order) : 0.1402214E+05  (-0.4975840E+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  =    -74988.74373184
  -Hartree energ DENC   =    -23381.13228458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4655.72061854
  PAW double counting   =     75430.87811200   -74922.77274428
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      4503.57679237
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     14022.13708444 eV

  energy without entropy =    14022.13708444  energy(sigma->0) =    14022.13708444


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




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


     EDDAV:  cpu time  176.4772: real time  177.4555
 BZINTS: Fermi energy: 10.309892;********** electrons
         Band energy:***********;  BLOECHL correction: -0.023915
       DOS:  cpu time    0.1413: real time    0.1650
    --------------------------------------------
      LOOP:  cpu time  176.6185: real time  177.6205

 eigenvalue-minimisations  : 28872
 total energy-change (2. order) :-0.1261580E+05  (-0.1164376E+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  =    -74988.74373184
  -Hartree energ DENC   =    -23381.13228458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4655.72061854
  PAW double counting   =     75430.87811200   -74922.77274428
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -8112.22541102
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1406.33488106 eV

  energy without entropy =     1406.33488106  energy(sigma->0) =     1406.33488106


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




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


     EDDAV:  cpu time  196.5330: real time  197.6679
 BZINTS: Fermi energy:  8.729152;********** electrons
         Band energy:***********;  BLOECHL correction: -0.014812
       DOS:  cpu time    0.1290: real time    0.1520
    --------------------------------------------
      LOOP:  cpu time  196.6620: real time  197.8199

 eigenvalue-minimisations  : 31672
 total energy-change (2. order) :-0.2492622E+04  (-0.2399791E+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  =    -74988.74373184
  -Hartree energ DENC   =    -23381.13228458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4655.72061854
  PAW double counting   =     75430.87811200   -74922.77274428
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10604.84772339
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1086.28743131 eV

  energy without entropy =    -1086.28743131  energy(sigma->0) =    -1086.28743131


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




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


     EDDAV:  cpu time  247.0976: real time  248.4844
 BZINTS: Fermi energy:  8.399719;********** electrons
         Band energy:***********;  BLOECHL correction: -0.043529
       DOS:  cpu time    0.1343: real time    0.1578
    --------------------------------------------
      LOOP:  cpu time  247.2319: real time  248.6421

 eigenvalue-minimisations  : 41104
 total energy-change (2. order) :-0.2386269E+03  (-0.2366053E+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  =    -74988.74373184
  -Hartree energ DENC   =    -23381.13228458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4655.72061854
  PAW double counting   =     75430.87811200   -74922.77274428
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10843.47460561
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1324.91431354 eV

  energy without entropy =    -1324.91431354  energy(sigma->0) =    -1324.91431354


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




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


     EDDAV:  cpu time  265.5959: real time  267.0472
 BZINTS: Fermi energy:  8.358222;********** electrons
         Band energy:***********;  BLOECHL correction: -0.044064
       DOS:  cpu time    0.1361: real time    0.1595
    CHARGE:  cpu time    1.8364: real time    1.8461
    MIXING:  cpu time    0.0032: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time  267.5717: real time  269.0564

 eigenvalue-minimisations  : 44392
 total energy-change (2. order) :-0.1727936E+02  (-0.1725651E+02)
 number of electron    1069.0000156 magnetization      88.8032446
 augmentation part      108.9958541 magnetization      88.6635966

 Broyden mixing:
  rms(total) = 0.13652E+02    rms(broyden)= 0.13651E+02
  rms(prec ) = 0.15507E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74988.74373184
  -Hartree energ DENC   =    -23381.13228458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4655.72061854
  PAW double counting   =     75430.87811200   -74922.77274428
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10860.75396416
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1342.19367208 eV

  energy without entropy =    -1342.19367208  energy(sigma->0) =    -1342.19367208


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




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


    POTLOK:  cpu time    0.1064: real time    0.1279
    SETDIJ:  cpu time    0.0291: real time    0.0293
     EDDAV:  cpu time  239.3241: real time  240.7280
 BZINTS: Fermi energy:  5.386149;********** electrons
         Band energy:***********;  BLOECHL correction: -0.107397
       DOS:  cpu time    0.1360: real time    0.1591
    CHARGE:  cpu time    1.8170: real time    1.8272
    MIXING:  cpu time    0.0031: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time  241.4157: real time  242.8747

 eigenvalue-minimisations  : 41152
 total energy-change (2. order) : 0.2625030E+03  (-0.1336838E+03)
 number of electron    1069.0000170 magnetization      64.5505762
 augmentation part      111.7820402 magnetization      60.7919273

 Broyden mixing:
  rms(total) = 0.55342E+01    rms(broyden)= 0.55313E+01
  rms(prec ) = 0.59696E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8230
  0.8230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74988.74373184
  -Hartree energ DENC   =    -23311.80419377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4697.65220446
  PAW double counting   =     87510.93493731   -87133.69404233
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10578.64613744
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1079.69064137 eV

  energy without entropy =    -1079.69064137  energy(sigma->0) =    -1079.69064137


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




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


    POTLOK:  cpu time    0.1066: real time    0.1176
    SETDIJ:  cpu time    0.0290: real time    0.0292
     EDDAV:  cpu time  227.2426: real time  228.4912
 BZINTS: Fermi energy:  6.300875;********** electrons
         Band energy:***********;  BLOECHL correction: -0.072799
       DOS:  cpu time    0.1447: real time    0.1687
    CHARGE:  cpu time    1.7702: real time    1.7786
    MIXING:  cpu time    0.0036: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time  229.2967: real time  230.5888

 eigenvalue-minimisations  : 39552
 total energy-change (2. order) :-0.2751380E+02  (-0.2801042E+02)
 number of electron    1069.0000159 magnetization      35.8062402
 augmentation part       98.8089462 magnetization      32.5423205

 Broyden mixing:
  rms(total) = 0.38284E+01    rms(broyden)= 0.38282E+01
  rms(prec ) = 0.39993E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8933
  1.1239  0.6627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74988.74373184
  -Hartree energ DENC   =    -23325.77486984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4676.68209617
  PAW double counting   =     94546.59897681   -94170.33762967
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10570.23960058
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1107.20443671 eV

  energy without entropy =    -1107.20443671  energy(sigma->0) =    -1107.20443671


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




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


    POTLOK:  cpu time    0.1076: real time    0.1306
    SETDIJ:  cpu time    0.0291: real time    0.0292
     EDDAV:  cpu time  224.1499: real time  225.3585
 BZINTS: Fermi energy:  5.592047;********** electrons
         Band energy:***********;  BLOECHL correction: -0.084779
       DOS:  cpu time    0.1446: real time    0.1681
    CHARGE:  cpu time    1.7515: real time    1.7616
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time  226.1860: real time  227.4515

 eigenvalue-minimisations  : 39336
 total energy-change (2. order) :-0.6002800E+01  (-0.3209507E+01)
 number of electron    1069.0000161 magnetization      14.3328228
 augmentation part      101.5320875 magnetization      11.5380148

 Broyden mixing:
  rms(total) = 0.15415E+01    rms(broyden)= 0.15414E+01
  rms(prec ) = 0.16572E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2182
  2.0403  1.0003  0.6141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74988.74373184
  -Hartree energ DENC   =    -23059.88845479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4661.72778684
  PAW double counting   =    103686.16323455  -103269.91230818
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10867.16408528
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1113.20723646 eV

  energy without entropy =    -1113.20723646  energy(sigma->0) =    -1113.20723646


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




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


    POTLOK:  cpu time    0.1063: real time    0.1188
    SETDIJ:  cpu time    0.0289: real time    0.0290
     EDDAV:  cpu time  217.7569: real time  219.2495
 BZINTS: Fermi energy:  5.703609;********** electrons
         Band energy:***********;  BLOECHL correction: -0.089146
       DOS:  cpu time    0.1450: real time    0.1800
    CHARGE:  cpu time    1.7513: real time    1.7593
    MIXING:  cpu time    0.0036: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time  219.7919: real time  221.3403

 eigenvalue-minimisations  : 38264
 total energy-change (2. order) :-0.3953415E+01  (-0.1128606E+01)
 number of electron    1069.0000157 magnetization      10.2496039
 augmentation part      100.0607514 magnetization       8.2838298

 Broyden mixing:
  rms(total) = 0.63984E+00    rms(broyden)= 0.63963E+00
  rms(prec ) = 0.74108E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1427
  2.2278  1.0417  0.7122  0.5891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74988.74373184
  -Hartree energ DENC   =    -23069.53053417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4658.68319965
  PAW double counting   =    109477.64517016  -109009.87370902
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10909.95136887
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.16065186 eV

  energy without entropy =    -1117.16065186  energy(sigma->0) =    -1117.16065186


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




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


    POTLOK:  cpu time    0.1065: real time    0.1447
    SETDIJ:  cpu time    0.0289: real time    0.0291
     EDDAV:  cpu time  227.0175: real time  228.2167
 BZINTS: Fermi energy:  5.770048;********** electrons
         Band energy:***********;  BLOECHL correction: -0.103181
       DOS:  cpu time    0.1440: real time    0.1675
    CHARGE:  cpu time    1.7394: real time    1.7466
    MIXING:  cpu time    0.0039: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time  229.0402: real time  230.3086

 eigenvalue-minimisations  : 40568
 total energy-change (2. order) :-0.4995164E+00  (-0.2411943E+00)
 number of electron    1069.0000157 magnetization       5.1612639
 augmentation part       99.6148390 magnetization       3.6703656

 Broyden mixing:
  rms(total) = 0.46409E+00    rms(broyden)= 0.46404E+00
  rms(prec ) = 0.56270E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1375
  2.3947  1.2864  0.9430  0.6109  0.4523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74988.74373184
  -Hartree energ DENC   =    -23125.75969079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4661.50179840
  PAW double counting   =    110205.25600083  -109721.88599802
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10872.63886909
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.66016827 eV

  energy without entropy =    -1117.66016827  energy(sigma->0) =    -1117.66016827


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




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


    POTLOK:  cpu time    0.1061: real time    0.1190
    SETDIJ:  cpu time    0.0290: real time    0.0291
     EDDAV:  cpu time  218.7028: real time  220.0169
 BZINTS: Fermi energy:  5.850291;********** electrons
         Band energy:***********;  BLOECHL correction: -0.108065
       DOS:  cpu time    0.1431: real time    0.1885
    CHARGE:  cpu time    1.7453: real time    1.7543
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time  220.7310: real time  222.1125

 eigenvalue-minimisations  : 38728
 total energy-change (2. order) :-0.2097502E+00  (-0.1413328E+00)
 number of electron    1069.0000157 magnetization       2.8545948
 augmentation part       99.1172569 magnetization       1.8377693

 Broyden mixing:
  rms(total) = 0.25136E+00    rms(broyden)= 0.25130E+00
  rms(prec ) = 0.31455E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1611
  2.7095  1.6503  0.9672  0.6330  0.6192  0.3875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74988.74373184
  -Hartree energ DENC   =    -23195.14215210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4665.01655587
  PAW double counting   =    111015.78231288  -110510.19480481
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10829.19842071
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.86991846 eV

  energy without entropy =    -1117.86991846  energy(sigma->0) =    -1117.86991846


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




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


    POTLOK:  cpu time    0.1059: real time    0.1399
    SETDIJ:  cpu time    0.0290: real time    0.0291
     EDDAV:  cpu time  223.4731: real time  224.7205
 BZINTS: Fermi energy:  5.892690;********** electrons
         Band energy:***********;  BLOECHL correction: -0.121306
       DOS:  cpu time    0.1410: real time    0.1806
    CHARGE:  cpu time    1.7384: real time    1.7465
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time  225.4923: real time  226.8216

 eigenvalue-minimisations  : 39824
 total energy-change (2. order) :-0.2690546E-01  (-0.3822281E-01)
 number of electron    1069.0000156 magnetization       2.2713259
 augmentation part       98.8609262 magnetization       1.5231134

 Broyden mixing:
  rms(total) = 0.11547E+00    rms(broyden)= 0.11544E+00
  rms(prec ) = 0.14750E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1014
  2.8489  1.6640  0.9813  0.6615  0.6615  0.5378  0.3547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74988.74373184
  -Hartree energ DENC   =    -23220.11839353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4666.06459457
  PAW double counting   =    111280.26898319  -110762.51178942
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10817.46680913
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.89682393 eV

  energy without entropy =    -1117.89682393  energy(sigma->0) =    -1117.89682393


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




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


    POTLOK:  cpu time    0.1060: real time    0.1185
    SETDIJ:  cpu time    0.0289: real time    0.0291
     EDDAV:  cpu time  223.3769: real time  224.6022
 BZINTS: Fermi energy:  5.894911;********** electrons
         Band energy:***********;  BLOECHL correction: -0.122452
       DOS:  cpu time    0.1279: real time    0.1525
    CHARGE:  cpu time    1.7303: real time    1.7412
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time  225.3747: real time  226.6481

 eigenvalue-minimisations  : 40080
 total energy-change (2. order) : 0.5124194E-02  (-0.8366615E-02)
 number of electron    1069.0000156 magnetization       1.9587572
 augmentation part       98.8581251 magnetization       1.2920904

 Broyden mixing:
  rms(total) = 0.53455E-01    rms(broyden)= 0.53444E-01
  rms(prec ) = 0.62810E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0798
  2.8649  1.7168  0.9634  0.8329  0.8329  0.5956  0.4882  0.3433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74988.74373184
  -Hartree energ DENC   =    -23217.97405172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4665.83111090
  PAW double counting   =    111290.41851826  -110769.36713606
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10822.66673151
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.89169973 eV

  energy without entropy =    -1117.89169973  energy(sigma->0) =    -1117.89169973


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




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


    POTLOK:  cpu time    0.1058: real time    0.1183
    SETDIJ:  cpu time    0.0289: real time    0.0291
     EDDAV:  cpu time  222.8800: real time  224.2289
 BZINTS: Fermi energy:  5.889204;********** electrons
         Band energy:***********;  BLOECHL correction: -0.122918
       DOS:  cpu time    0.1408: real time    0.1640
    CHARGE:  cpu time    1.7297: real time    1.7368
    MIXING:  cpu time    0.0049: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time  224.8902: real time  226.2820

 eigenvalue-minimisations  : 40352
 total energy-change (2. order) :-0.1857065E-02  (-0.2174674E-02)
 number of electron    1069.0000156 magnetization       1.5134970
 augmentation part       98.8936548 magnetization       0.9309131

 Broyden mixing:
  rms(total) = 0.43728E-01    rms(broyden)= 0.43724E-01
  rms(prec ) = 0.50440E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0918
  2.8651  2.0566  1.0720  1.0720  0.8643  0.5974  0.5431  0.4246  0.3306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74988.74373184
  -Hartree energ DENC   =    -23214.76573583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4665.62295537
  PAW double counting   =    111239.17251662  -110716.44061104
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10827.34927231
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.89355680 eV

  energy without entropy =    -1117.89355680  energy(sigma->0) =    -1117.89355680


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




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


    POTLOK:  cpu time    0.1061: real time    0.1184
    SETDIJ:  cpu time    0.0289: real time    0.0290
     EDDAV:  cpu time  219.2988: real time  220.4836
 BZINTS: Fermi energy:  5.886040;********** electrons
         Band energy:***********;  BLOECHL correction: -0.124400
       DOS:  cpu time    0.1394: real time    0.1625
    CHARGE:  cpu time    1.7379: real time    1.7454
    MIXING:  cpu time    0.0051: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time  221.3162: real time  222.5441

 eigenvalue-minimisations  : 39360
 total energy-change (2. order) :-0.2836282E-02  (-0.9808641E-03)
 number of electron    1069.0000156 magnetization       0.9777303
 augmentation part       98.9164692 magnetization       0.5122630

 Broyden mixing:
  rms(total) = 0.28578E-01    rms(broyden)= 0.28574E-01
  rms(prec ) = 0.31725E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1158
  3.0325  2.5329  1.1307  1.1307  0.8403  0.6587  0.6396  0.4952  0.3667  0.3310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74988.74373184
  -Hartree energ DENC   =    -23213.65138286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4665.52977242
  PAW double counting   =    111170.50990045  -110645.66216701
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10830.48910647
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.89639308 eV

  energy without entropy =    -1117.89639308  energy(sigma->0) =    -1117.89639308


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




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


    POTLOK:  cpu time    0.1061: real time    0.1183
    SETDIJ:  cpu time    0.0290: real time    0.0291
     EDDAV:  cpu time  217.7277: real time  218.9297
 BZINTS: Fermi energy:  5.884526;********** electrons
         Band energy:***********;  BLOECHL correction: -0.123614
       DOS:  cpu time    0.1403: real time    0.1743
    CHARGE:  cpu time    1.7240: real time    1.7318
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time  219.7326: real time  220.9888

 eigenvalue-minimisations  : 39232
 total energy-change (2. order) :-0.2137280E-02  (-0.4934143E-03)
 number of electron    1069.0000156 magnetization       0.7384307
 augmentation part       98.9259002 magnetization       0.3983735

 Broyden mixing:
  rms(total) = 0.18359E-01    rms(broyden)= 0.18352E-01
  rms(prec ) = 0.21414E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0967
  3.2794  2.5640  1.2826  0.9388  0.8708  0.6816  0.6816  0.5323  0.5323  0.3743
  0.3257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74988.74373184
  -Hartree energ DENC   =    -23214.19411156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4665.52466969
  PAW double counting   =    111125.46253291  -110598.62949577
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10831.92871603
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.89853036 eV

  energy without entropy =    -1117.89853036  energy(sigma->0) =    -1117.89853036


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




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


    POTLOK:  cpu time    0.1062: real time    0.1186
    SETDIJ:  cpu time    0.0290: real time    0.0291
     EDDAV:  cpu time  223.8632: real time  225.1510
 BZINTS: Fermi energy:  5.885118;********** electrons
         Band energy:***********;  BLOECHL correction: -0.123814
       DOS:  cpu time    0.1398: real time    0.1634
    CHARGE:  cpu time    1.7320: real time    1.7399
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time  225.8758: real time  227.2077

 eigenvalue-minimisations  : 40608
 total energy-change (2. order) :-0.6271044E-03  (-0.2196996E-03)
 number of electron    1069.0000156 magnetization       0.5259092
 augmentation part       98.9252576 magnetization       0.2446668

 Broyden mixing:
  rms(total) = 0.12732E-01    rms(broyden)= 0.12728E-01
  rms(prec ) = 0.14540E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1469
  3.7167  2.5238  1.5066  1.0624  1.0624  0.8475  0.8475  0.6045  0.5060  0.4255
  0.3364  0.3232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74988.74373184
  -Hartree energ DENC   =    -23214.68683546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4665.54665521
  PAW double counting   =    111125.12857906  -110597.87637672
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10831.87776995
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.89915746 eV

  energy without entropy =    -1117.89915746  energy(sigma->0) =    -1117.89915746


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




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


    POTLOK:  cpu time    0.1057: real time    0.1296
    SETDIJ:  cpu time    0.0289: real time    0.0291
     EDDAV:  cpu time  217.4283: real time  218.6419
 BZINTS: Fermi energy:  5.886212;********** electrons
         Band energy:***********;  BLOECHL correction: -0.124160
       DOS:  cpu time    0.1371: real time    0.3133
    CHARGE:  cpu time    1.7315: real time    1.7424
    MIXING:  cpu time    0.0064: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time  219.4379: real time  220.8627

 eigenvalue-minimisations  : 39512
 total energy-change (2. order) :-0.8950863E-03  (-0.1176277E-03)
 number of electron    1069.0000156 magnetization       0.3960208
 augmentation part       98.9226662 magnetization       0.1748323

 Broyden mixing:
  rms(total) = 0.11169E-01    rms(broyden)= 0.11165E-01
  rms(prec ) = 0.13324E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1513
  4.0475  2.5134  1.8076  1.1121  1.1121  0.8854  0.8854  0.6002  0.4996  0.4996
  0.3610  0.3387  0.3035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74988.74373184
  -Hartree energ DENC   =    -23215.07892168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4665.57057717
  PAW double counting   =    111131.89759383  -110604.70369205
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10831.45220022
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.90005255 eV

  energy without entropy =    -1117.90005255  energy(sigma->0) =    -1117.90005255


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




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


    POTLOK:  cpu time    0.1061: real time    0.1303
    SETDIJ:  cpu time    0.0288: real time    0.0290
     EDDAV:  cpu time  221.6315: real time  222.9423
 BZINTS: Fermi energy:  5.886709;********** electrons
         Band energy:***********;  BLOECHL correction: -0.123881
       DOS:  cpu time    0.1258: real time    0.1491
    CHARGE:  cpu time    1.7388: real time    1.7480
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time  223.6377: real time  225.0055

 eigenvalue-minimisations  : 40160
 total energy-change (2. order) :-0.6326757E-04  (-0.6748850E-04)
 number of electron    1069.0000156 magnetization       0.2634005
 augmentation part       98.9199207 magnetization       0.0845180

 Broyden mixing:
  rms(total) = 0.69628E-02    rms(broyden)= 0.69590E-02
  rms(prec ) = 0.75755E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2040
  4.6813  2.6295  2.1653  1.2562  0.9899  0.9899  0.9215  0.6252  0.6252  0.5422
  0.4411  0.3629  0.3312  0.2939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74988.74373184
  -Hartree energ DENC   =    -23215.21618896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4665.57803879
  PAW double counting   =    111130.64811375  -110603.62833334
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10831.14833646
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.90011582 eV

  energy without entropy =    -1117.90011582  energy(sigma->0) =    -1117.90011582


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




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


    POTLOK:  cpu time    0.1060: real time    0.1435
    SETDIJ:  cpu time    0.0288: real time    0.0291
     EDDAV:  cpu time  216.4135: real time  217.5828
 BZINTS: Fermi energy:  5.887488;********** electrons
         Band energy:***********;  BLOECHL correction: -0.124137
       DOS:  cpu time    0.1397: real time    0.1627
    CHARGE:  cpu time    1.7385: real time    1.7464
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time  218.4335: real time  219.6715

 eigenvalue-minimisations  : 39280
 total energy-change (2. order) :-0.4245410E-03  (-0.5162553E-04)
 number of electron    1069.0000156 magnetization       0.1838198
 augmentation part       98.9181637 magnetization       0.0556063

 Broyden mixing:
  rms(total) = 0.50954E-02    rms(broyden)= 0.50885E-02
  rms(prec ) = 0.56597E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2258
  5.2752  2.7617  2.3001  1.2958  1.0509  1.0509  0.9050  0.7253  0.6402  0.5080
  0.5080  0.4085  0.3460  0.3279  0.2835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74988.74373184
  -Hartree energ DENC   =    -23215.14681467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4665.57525751
  PAW double counting   =    111123.46852838  -110596.73565637
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10830.92844561
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.90054036 eV

  energy without entropy =    -1117.90054036  energy(sigma->0) =    -1117.90054036


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




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


    POTLOK:  cpu time    0.1064: real time    0.1192
    SETDIJ:  cpu time    0.0289: real time    0.0290
     EDDAV:  cpu time  218.6433: real time  219.8296
 BZINTS: Fermi energy:  5.887272;********** electrons
         Band energy:***********;  BLOECHL correction: -0.124077
       DOS:  cpu time    0.1395: real time    0.1735
    CHARGE:  cpu time    1.7284: real time    1.7369
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time  220.6539: real time  221.8958

 eigenvalue-minimisations  : 39528
 total energy-change (2. order) :-0.1009457E-03  (-0.2064476E-04)
 number of electron    1069.0000156 magnetization       0.1386168
 augmentation part       98.9208915 magnetization       0.0433414

 Broyden mixing:
  rms(total) = 0.34311E-02    rms(broyden)= 0.34256E-02
  rms(prec ) = 0.35732E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2544
  5.6641  2.9134  2.4001  1.4299  1.1015  1.1015  0.9363  0.7229  0.7229  0.6049
  0.6049  0.5067  0.3960  0.3506  0.3276  0.2873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74988.74373184
  -Hartree energ DENC   =    -23214.82252214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4665.55891685
  PAW double counting   =    111119.02695872  -110592.47131249
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10831.05927264
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.90064130 eV

  energy without entropy =    -1117.90064130  energy(sigma->0) =    -1117.90064130


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




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


    POTLOK:  cpu time    0.1066: real time    0.1192
    SETDIJ:  cpu time    0.0290: real time    0.0291
     EDDAV:  cpu time  212.5559: real time  213.8217
 BZINTS: Fermi energy:  5.887130;********** electrons
         Band energy:***********;  BLOECHL correction: -0.124163
       DOS:  cpu time    0.1401: real time    0.3273
    CHARGE:  cpu time    1.7304: real time    1.7411
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time  214.5692: real time  216.0457

 eigenvalue-minimisations  : 38464
 total energy-change (2. order) :-0.1369135E-03  (-0.1295896E-04)
 number of electron    1069.0000156 magnetization       0.0931114
 augmentation part       98.9217676 magnetization       0.0215046

 Broyden mixing:
  rms(total) = 0.24313E-02    rms(broyden)= 0.24261E-02
  rms(prec ) = 0.25629E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2853
  6.0415  2.9700  2.5139  1.6878  1.1190  1.1190  1.0489  0.8477  0.8477  0.6311
  0.6311  0.5471  0.4891  0.3962  0.3459  0.3281  0.2859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74988.74373184
  -Hartree energ DENC   =    -23214.59067048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4665.54920064
  PAW double counting   =    111116.79929950  -110590.43466522
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10831.09053305
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.90077822 eV

  energy without entropy =    -1117.90077822  energy(sigma->0) =    -1117.90077822


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




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


    POTLOK:  cpu time    0.1064: real time    0.1307
    SETDIJ:  cpu time    0.0289: real time    0.0291
     EDDAV:  cpu time  213.2597: real time  214.3995
 BZINTS: Fermi energy:  5.887110;********** electrons
         Band energy:***********;  BLOECHL correction: -0.124176
       DOS:  cpu time    0.1354: real time    0.1877
    CHARGE:  cpu time    1.7316: real time    1.7392
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time  215.2696: real time  216.4937

 eigenvalue-minimisations  : 38360
 total energy-change (2. order) :-0.7402356E-04  (-0.1182094E-04)
 number of electron    1069.0000156 magnetization       0.0681348
 augmentation part       98.9219461 magnetization       0.0173438

 Broyden mixing:
  rms(total) = 0.16159E-02    rms(broyden)= 0.16095E-02
  rms(prec ) = 0.16856E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3274
  6.6666  3.1812  2.6973  1.9773  1.1542  1.1542  1.1229  0.8656  0.8656  0.6822
  0.6027  0.5557  0.5269  0.4827  0.3959  0.3473  0.3281  0.2862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74988.74373184
  -Hartree energ DENC   =    -23214.50142275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4665.54516130
  PAW double counting   =    111118.07629945  -110591.79756233
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10831.08991832
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.90085224 eV

  energy without entropy =    -1117.90085224  energy(sigma->0) =    -1117.90085224


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




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


    POTLOK:  cpu time    0.1071: real time    0.1198
    SETDIJ:  cpu time    0.0289: real time    0.0290
     EDDAV:  cpu time  214.8737: real time  216.0454
 BZINTS: Fermi energy:  5.887108;********** electrons
         Band energy:***********;  BLOECHL correction: -0.124195
       DOS:  cpu time    0.1418: real time    0.1653
    CHARGE:  cpu time    1.7203: real time    1.7310
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time  216.8803: real time  218.0991

 eigenvalue-minimisations  : 38872
 total energy-change (2. order) :-0.3818647E-04  (-0.5361013E-05)
 number of electron    1069.0000156 magnetization       0.0520001
 augmentation part       98.9219813 magnetization       0.0130583

 Broyden mixing:
  rms(total) = 0.10509E-02    rms(broyden)= 0.10464E-02
  rms(prec ) = 0.10920E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3515
  7.2452  3.4291  2.7426  2.1193  1.2179  1.2179  1.0374  0.8962  0.8962  0.6651
  0.6651  0.5992  0.5675  0.5675  0.4563  0.3957  0.3463  0.3282  0.2861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74988.74373184
  -Hartree energ DENC   =    -23214.48889502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4665.54480496
  PAW double counting   =    111120.17691821  -110593.91677335
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10831.08353563
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.90089043 eV

  energy without entropy =    -1117.90089043  energy(sigma->0) =    -1117.90089043


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




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


    POTLOK:  cpu time    0.1070: real time    0.1311
    SETDIJ:  cpu time    0.0289: real time    0.0291
     EDDAV:  cpu time  213.9146: real time  215.3298
 BZINTS: Fermi energy:  5.887129;********** electrons
         Band energy:***********;  BLOECHL correction: -0.124218
       DOS:  cpu time    0.1315: real time    0.1831
    CHARGE:  cpu time    1.7216: real time    1.7297
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time  215.9120: real time  217.4112

 eigenvalue-minimisations  : 38616
 total energy-change (2. order) :-0.2963169E-04  (-0.3056624E-05)
 number of electron    1069.0000156 magnetization       0.0373885
 augmentation part       98.9218134 magnetization       0.0067812

 Broyden mixing:
  rms(total) = 0.78711E-03    rms(broyden)= 0.78386E-03
  rms(prec ) = 0.84560E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4025
  8.0780  3.7544  2.7629  2.2077  1.3806  1.3806  1.0327  1.0327  0.8274  0.8274
  0.7039  0.6384  0.5800  0.5800  0.4856  0.4216  0.3950  0.3467  0.3281  0.2862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74988.74373184
  -Hartree energ DENC   =    -23214.50465588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4665.54557102
  PAW double counting   =    111120.81618205  -110594.54778570
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10831.07682194
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.90092006 eV

  energy without entropy =    -1117.90092006  energy(sigma->0) =    -1117.90092006


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




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


    POTLOK:  cpu time    0.1060: real time    0.1188
    SETDIJ:  cpu time    0.0289: real time    0.0291
     EDDAV:  cpu time  203.3245: real time  204.4628
 BZINTS: Fermi energy:  5.887142;********** electrons
         Band energy:***********;  BLOECHL correction: -0.124229
       DOS:  cpu time    0.1382: real time    0.1729
    CHARGE:  cpu time    1.7283: real time    1.7379
    MIXING:  cpu time    0.0093: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time  205.3354: real time  206.5308

 eigenvalue-minimisations  : 36456
 total energy-change (2. order) :-0.2174824E-04  (-0.2952370E-05)
 number of electron    1069.0000156 magnetization       0.0293600
 augmentation part       98.9218183 magnetization       0.0067382

 Broyden mixing:
  rms(total) = 0.49065E-03    rms(broyden)= 0.48623E-03
  rms(prec ) = 0.51345E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4196
  8.6224  3.9745  2.7643  2.2318  1.7061  1.3336  1.0470  1.0470  0.8266  0.8266
  0.7346  0.7346  0.5917  0.5917  0.5208  0.4946  0.2862  0.3281  0.3466  0.3936
  0.4088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74988.74373184
  -Hartree energ DENC   =    -23214.50972917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4665.54532401
  PAW double counting   =    111120.24918107  -110593.95511512
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10831.09719299
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.90094181 eV

  energy without entropy =    -1117.90094181  energy(sigma->0) =    -1117.90094181


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




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


    POTLOK:  cpu time    0.1069: real time    0.1415
    SETDIJ:  cpu time    0.0291: real time    0.0292
     EDDAV:  cpu time  208.9317: real time  210.0791
 BZINTS: Fermi energy:  5.887136;********** electrons
         Band energy:***********;  BLOECHL correction: -0.124246
       DOS:  cpu time    0.1379: real time    0.1618
    CHARGE:  cpu time    1.7281: real time    1.7365
    MIXING:  cpu time    0.0092: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time  210.9428: real time  212.1574

 eigenvalue-minimisations  : 37552
 total energy-change (2. order) :-0.1552880E-04  (-0.1387024E-05)
 number of electron    1069.0000156 magnetization       0.0270619
 augmentation part       98.9218954 magnetization       0.0092566

 Broyden mixing:
  rms(total) = 0.26874E-03    rms(broyden)= 0.26468E-03
  rms(prec ) = 0.27295E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4380
  8.8650  4.1392  2.6398  2.5427  2.0556  1.2299  1.1303  1.1303  0.9186  0.9186
  0.7666  0.7666  0.6249  0.5713  0.5552  0.5552  0.4721  0.2862  0.3281  0.3467
  0.4035  0.3890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74988.74373184
  -Hartree energ DENC   =    -23214.51535699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4665.54559315
  PAW double counting   =    111120.19574270  -110593.88505999
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10831.10846661
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.90095734 eV

  energy without entropy =    -1117.90095734  energy(sigma->0) =    -1117.90095734


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




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


    POTLOK:  cpu time    0.1065: real time    0.1188
    SETDIJ:  cpu time    0.0289: real time    0.0291
     EDDAV:  cpu time  190.5354: real time  191.8918
 BZINTS: Fermi energy:  5.887124;********** electrons
         Band energy:***********;  BLOECHL correction: -0.124250
       DOS:  cpu time    0.1413: real time    0.1648
    CHARGE:  cpu time    1.7296: real time    1.7384
    MIXING:  cpu time    0.0100: real time    0.0101
    --------------------------------------------
      LOOP:  cpu time  192.5519: real time  193.9530

 eigenvalue-minimisations  : 33576
 total energy-change (2. order) :-0.4597692E-05  (-0.3364353E-06)
 number of electron    1069.0000156 magnetization       0.0277463
 augmentation part       98.9219989 magnetization       0.0118150

 Broyden mixing:
  rms(total) = 0.13617E-03    rms(broyden)= 0.13411E-03
  rms(prec ) = 0.14281E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4357
  8.9188  4.2315  2.6928  2.6928  2.1335  1.2351  1.2351  1.0459  0.9929  0.9929
  0.7563  0.7563  0.7197  0.6937  0.5923  0.5923  0.5186  0.4688  0.2862  0.3281
  0.3467  0.4024  0.3891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74988.74373184
  -Hartree energ DENC   =    -23214.51402553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4665.54547823
  PAW double counting   =    111119.85717520  -110593.53454916
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10831.12163107
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.90096193 eV

  energy without entropy =    -1117.90096193  energy(sigma->0) =    -1117.90096193


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




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


    POTLOK:  cpu time    0.1064: real time    0.1167
    SETDIJ:  cpu time    0.0289: real time    0.0290
     EDDAV:  cpu time  144.7838: real time  145.6186
 BZINTS: Fermi energy:  5.887122;********** electrons
         Band energy:***********;  BLOECHL correction: -0.124250
       DOS:  cpu time    0.1311: real time    0.1541
    CHARGE:  cpu time    1.7292: real time    1.7375
    MIXING:  cpu time    0.0106: real time    0.0106
    --------------------------------------------
      LOOP:  cpu time  146.7900: real time  147.6666

 eigenvalue-minimisations  : 23568
 total energy-change (2. order) :-0.5371257E-06  (-0.2359041E-07)
 number of electron    1069.0000156 magnetization       0.0275948
 augmentation part       98.9219888 magnetization       0.0115906

 Broyden mixing:
  rms(total) = 0.82853E-04    rms(broyden)= 0.82625E-04
  rms(prec ) = 0.90064E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4208
  8.9027  4.2413  2.7523  2.7523  2.1343  1.3525  1.3525  1.0249  1.0249  0.9003
  0.8369  0.8369  0.7975  0.7142  0.6055  0.5614  0.5614  0.5211  0.4742  0.2862
  0.3281  0.3467  0.3893  0.4027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74988.74373184
  -Hartree energ DENC   =    -23214.51875722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4665.54576981
  PAW double counting   =    111119.88695325  -110593.56048509
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10831.12103362
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.90096247 eV

  energy without entropy =    -1117.90096247  energy(sigma->0) =    -1117.90096247


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




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


    POTLOK:  cpu time    0.1070: real time    0.1196
    SETDIJ:  cpu time    0.0289: real time    0.0290
     EDDAV:  cpu time  115.3864: real time  116.0045
 BZINTS: Fermi energy:  5.887122;********** electrons
         Band energy:***********;  BLOECHL correction: -0.124250
       DOS:  cpu time    0.1379: real time    0.1615
    CHARGE:  cpu time    1.7288: real time    1.7399
    MIXING:  cpu time    0.0109: real time    0.0110
    --------------------------------------------
      LOOP:  cpu time  117.3998: real time  118.0655

 eigenvalue-minimisations  : 17072
 total energy-change (2. order) :-0.3309979E-06  (-0.7852832E-08)
 number of electron    1069.0000156 magnetization       0.0272561
 augmentation part       98.9219788 magnetization       0.0113509

 Broyden mixing:
  rms(total) = 0.45213E-04    rms(broyden)= 0.45141E-04
  rms(prec ) = 0.49042E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4090
  8.9532  4.2734  2.7897  2.7897  2.1965  1.4219  1.4219  1.0892  1.0892  0.8906
  0.8906  0.7746  0.7746  0.7277  0.7277  0.6031  0.5689  0.5340  0.4907  0.4642
  0.2862  0.3281  0.3467  0.4023  0.3890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74988.74373184
  -Hartree energ DENC   =    -23214.52071698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4665.54588590
  PAW double counting   =    111119.89496581  -110593.56791672
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10831.11977119
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.90096280 eV

  energy without entropy =    -1117.90096280  energy(sigma->0) =    -1117.90096280


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




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


    POTLOK:  cpu time    0.1061: real time    0.1185
    SETDIJ:  cpu time    0.0286: real time    0.0290
     EDDAV:  cpu time  113.7344: real time  114.4017
 BZINTS: Fermi energy:  5.887125;********** electrons
         Band energy:***********;  BLOECHL correction: -0.124251
       DOS:  cpu time    0.1344: real time    0.1575
    CHARGE:  cpu time    1.7228: real time    1.7317
    MIXING:  cpu time    0.0116: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  115.7379: real time  116.4501

 eigenvalue-minimisations  : 16272
 total energy-change (2. order) :-0.3440800E-06  (-0.4053555E-08)
 number of electron    1069.0000156 magnetization       0.0274522
 augmentation part       98.9219644 magnetization       0.0116772

 Broyden mixing:
  rms(total) = 0.26746E-04    rms(broyden)= 0.26702E-04
  rms(prec ) = 0.29493E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4134
  8.9496  4.3179  3.0200  2.6914  2.2773  1.8014  1.3584  1.1036  1.1036  0.9881
  0.9881  0.8010  0.8010  0.7690  0.7690  0.6131  0.5840  0.5840  0.5354  0.2862
  0.3281  0.3467  0.4785  0.4608  0.4023  0.3890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74988.74373184
  -Hartree energ DENC   =    -23214.52270755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4665.54600092
  PAW double counting   =    111119.92233034  -110593.59535394
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10831.11782331
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.90096315 eV

  energy without entropy =    -1117.90096315  energy(sigma->0) =    -1117.90096315


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




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


    POTLOK:  cpu time    0.1059: real time    0.1191
    SETDIJ:  cpu time    0.0290: real time    0.0291
     EDDAV:  cpu time  113.0978: real time  113.8308
 BZINTS: Fermi energy:  5.887126;********** electrons
         Band energy:***********;  BLOECHL correction: -0.124251
       DOS:  cpu time    0.1311: real time    0.1540
    --------------------------------------------
      LOOP:  cpu time  113.3637: real time  114.1329

 eigenvalue-minimisations  : 16192
 total energy-change (2. order) :-0.6840855E-07  (-0.1842619E-08)
 number of electron    1069.0000156 magnetization       0.0274522
 augmentation part       98.9219644 magnetization       0.0116772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      6946.12480271
  Ewald energy   TEWEN  =    -74988.74373184
  -Hartree energ DENC   =    -23214.52237607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4665.54597947
  PAW double counting   =    111119.92639984  -110593.60037995
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10831.11717690
  atomic energy  EATOM  =     95778.48551953
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.90096321 eV

  energy without entropy =    -1117.90096321  energy(sigma->0) =    -1117.90096321


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




 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 -32.6847       2 -32.6570       3 -32.6714       4 -32.6982       5 -32.6879
       6 -32.7163       7 -32.7163       8 -32.6837       9 -32.7286      10 -32.6837
      11 -32.7286      12 -32.6850      13 -32.7097      14 -32.7240      15 -32.6932
      16 -32.7943      17 -32.7849      18 -32.7849      19 -32.7943      20 -32.7712
      21 -32.8180      22 -32.7673      23 -32.8213      24 -32.8179      25 -32.7712
      26 -32.8213      27 -32.7673      28 -76.4609      29 -76.4731      30 -76.4587
      31 -76.4521      32 -76.4731      33 -76.4609      34 -76.4521      35 -76.4586
      36 -76.4633      37 -76.4644      38 -76.4644      39 -76.4634      40 -76.5051
      41 -76.5293      42 -76.5052      43 -76.5293      44 -76.4799      45 -76.3779
      46 -76.4971      47 -76.4944      48 -76.4371      49 -76.4659      50 -76.4757
      51 -76.4758      52 -76.3319      53 -76.2763      54 -76.5253      55 -69.5930
      56 -69.5903      57 -69.5902      58 -69.5931      59 -69.6204      60 -69.6258
      61 -69.6205      62 -69.6257      63 -69.6361      64 -69.6791      65 -69.6292
      66 -69.6323      67 -69.6312      68 -69.6101      69 -69.6228      70 -69.6075
      71 -69.6101      72 -69.6312      73 -69.6075      74 -69.6228      75 -69.5764
      76 -69.5975      77 -69.5891      78 -69.5745      79 -69.5745      80 -69.5890
      81 -69.5974      82 -69.5764      83 -69.5812      84 -69.6208      85 -69.6208
      86 -69.5812      87 -69.5938      88 -69.5825      89 -69.5825      90 -69.5938
      91 -69.6445      92 -69.6544      93 -69.6149      94 -69.6149      95 -69.7074
      96 -69.9106      97 -69.6770      98 -69.6771      99 -69.6403     100 -69.6225
     101 -70.1851     102 -69.7078     103 -69.6129     104 -69.6344     105 -69.6432
     106 -69.6364     107 -69.5750     108 -69.5823     109 -69.5751     110 -69.5823
     111 -69.6638     112 -69.8139     113 -69.8138     114 -69.6638     115 -69.6350
     116 -69.6582     117 -69.6350     118 -69.6582     119 -69.5830     120 -69.5823
     121 -69.5822     122 -69.5831     123 -70.2067     124 -69.6494     125 -69.6681
     126 -69.5977     127 -69.6177     128 -70.5985     129 -70.7165     130 -69.6333
     131 -69.6159     132 -69.6201     133 -69.6202     134 -29.5918
 
 
 
 E-fermi :   5.8871     XC(G=0): -11.5052     alpha+bet :-14.5936


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.4314      1.00000
      2     -52.4195      1.00000
      3     -52.4187      1.00000
      4     -52.3948      1.00000
      5     -52.3922      1.00000
      6     -52.3916      1.00000
      7     -52.3815      1.00000
      8     -52.3676      1.00000
      9     -52.3638      1.00000
     10     -52.3632      1.00000
     11     -52.3613      1.00000
     12     -52.3607      1.00000
     13     -52.3541      1.00000
     14     -52.3533      1.00000
     15     -52.3528      1.00000
     16     -52.3527      1.00000
     17     -52.3522      1.00000
     18     -52.3497      1.00000
     19     -52.3491      1.00000
     20     -52.3473      1.00000
     21     -52.3467      1.00000
     22     -52.3412      1.00000
     23     -52.3405      1.00000
     24     -52.3274      1.00000
     25     -52.2988      1.00000
     26     -52.2874      1.00000
     27     -52.2667      1.00000
     28     -28.9482      1.00000
     29     -28.9113      1.00000
     30     -28.8626      1.00000
     31     -28.8234      1.00000
     32     -28.8213      1.00000
     33     -28.8048      1.00000
     34     -28.8037      1.00000
     35     -28.7908      1.00000
     36     -28.7879      1.00000
     37     -28.7782      1.00000
     38     -28.7754      1.00000
     39     -28.7749      1.00000
     40     -28.7716      1.00000
     41     -28.7703      1.00000
     42     -28.7700      1.00000
     43     -28.7687      1.00000
     44     -28.7644      1.00000
     45     -28.7592      1.00000
     46     -28.7549      1.00000
     47     -28.7540      1.00000
     48     -28.7531      1.00000
     49     -28.7523      1.00000
     50     -28.7516      1.00000
     51     -28.7503      1.00000
     52     -28.7485      1.00000
     53     -28.7457      1.00000
     54     -28.7449      1.00000
     55     -28.7441      1.00000
     56     -28.7433      1.00000
     57     -28.7421      1.00000
     58     -28.7417      1.00000
     59     -28.7401      1.00000
     60     -28.7400      1.00000
     61     -28.7393      1.00000
     62     -28.7391      1.00000
     63     -28.7381      1.00000
     64     -28.7378      1.00000
     65     -28.7372      1.00000
     66     -28.7361      1.00000
     67     -28.7358      1.00000
     68     -28.7348      1.00000
     69     -28.7335      1.00000
     70     -28.7330      1.00000
     71     -28.7325      1.00000
     72     -28.7322      1.00000
     73     -28.7316      1.00000
     74     -28.7295      1.00000
     75     -28.7293      1.00000
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    366       0.8668      1.00000
    367       0.8852      1.00000
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    369       0.9007      1.00000
    370       0.9073      1.00000
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    373       0.9471      1.00000
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    376       0.9792      1.00000
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    378       0.9931      1.00000
    379       0.9998      1.00000
    380       1.0082      1.00000
    381       1.0317      1.00000
    382       1.0414      1.00000
    383       1.0500      1.00000
    384       1.0549      1.00000
    385       1.0605      1.00000
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    387       1.0758      1.00000
    388       1.0809      1.00000
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    393       1.1670      1.00000
    394       1.1815      1.00000
    395       1.1907      1.00000
    396       1.2030      1.00000
    397       1.2152      1.00000
    398       1.2231      1.00000
    399       1.2388      1.00000
    400       1.2527      1.00000
    401       1.2612      1.00000
    402       1.2708      1.00000
    403       1.2757      1.00000
    404       1.2844      1.00000
    405       1.2925      1.00000
    406       1.3104      1.00000
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    408       1.3311      1.00000
    409       1.3414      1.00000
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    411       1.3564      1.00000
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    415       1.3917      1.00000
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    420       1.4431      1.00000
    421       1.4572      1.00000
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    534       6.0031     -0.00353
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    538       6.1206     -0.00483
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    708      11.6479      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.4270      1.00000
      2     -52.4186      1.00000
      3     -52.4178      1.00000
      4     -52.3921      1.00000
      5     -52.3916      1.00000
      6     -52.3915      1.00000
      7     -52.3792      1.00000
      8     -52.3650      1.00000
      9     -52.3633      1.00000
     10     -52.3627      1.00000
     11     -52.3610      1.00000
     12     -52.3604      1.00000
     13     -52.3536      1.00000
     14     -52.3530      1.00000
     15     -52.3529      1.00000
     16     -52.3523      1.00000
     17     -52.3512      1.00000
     18     -52.3501      1.00000
     19     -52.3495      1.00000
     20     -52.3478      1.00000
     21     -52.3472      1.00000
     22     -52.3406      1.00000
     23     -52.3400      1.00000
     24     -52.3241      1.00000
     25     -52.2970      1.00000
     26     -52.2858      1.00000
     27     -52.2646      1.00000
     28     -28.9444      1.00000
     29     -28.9090      1.00000
     30     -28.8585      1.00000
     31     -28.8222      1.00000
     32     -28.8175      1.00000
     33     -28.8042      1.00000
     34     -28.8032      1.00000
     35     -28.7886      1.00000
     36     -28.7867      1.00000
     37     -28.7778      1.00000
     38     -28.7749      1.00000
     39     -28.7713      1.00000
     40     -28.7699      1.00000
     41     -28.7696      1.00000
     42     -28.7680      1.00000
     43     -28.7665      1.00000
     44     -28.7617      1.00000
     45     -28.7561      1.00000
     46     -28.7542      1.00000
     47     -28.7531      1.00000
     48     -28.7527      1.00000
     49     -28.7523      1.00000
     50     -28.7504      1.00000
     51     -28.7487      1.00000
     52     -28.7486      1.00000
     53     -28.7458      1.00000
     54     -28.7445      1.00000
     55     -28.7440      1.00000
     56     -28.7431      1.00000
     57     -28.7420      1.00000
     58     -28.7416      1.00000
     59     -28.7404      1.00000
     60     -28.7400      1.00000
     61     -28.7389      1.00000
     62     -28.7382      1.00000
     63     -28.7376      1.00000
     64     -28.7371      1.00000
     65     -28.7360      1.00000
     66     -28.7358      1.00000
     67     -28.7352      1.00000
     68     -28.7349      1.00000
     69     -28.7334      1.00000
     70     -28.7328      1.00000
     71     -28.7326      1.00000
     72     -28.7320      1.00000
     73     -28.7314      1.00000
     74     -28.7299      1.00000
     75     -28.7292      1.00000
     76     -28.7279      1.00000
     77     -28.7277      1.00000
     78     -28.7265      1.00000
     79     -28.7244      1.00000
     80     -28.7206      1.00000
     81     -28.7176      1.00000
     82     -28.7170      1.00000
     83     -28.7163      1.00000
     84     -28.7134      1.00000
     85     -28.7038      1.00000
     86     -28.7033      1.00000
     87     -28.7022      1.00000
     88     -28.7009      1.00000
     89     -28.6998      1.00000
     90     -28.6926      1.00000
     91     -28.6925      1.00000
     92     -28.6918      1.00000
     93     -28.6912      1.00000
     94     -28.6910      1.00000
     95     -28.6907      1.00000
     96     -28.6897      1.00000
     97     -28.6884      1.00000
     98     -28.6872      1.00000
     99     -28.6846      1.00000
    100     -28.6845      1.00000
    101     -28.6805      1.00000
    102     -28.6741      1.00000
    103     -28.6716      1.00000
    104     -28.6571      1.00000
    105     -28.6531      1.00000
    106     -28.6351      1.00000
    107     -28.6307      1.00000
    108     -28.6272      1.00000
    109     -21.0835      1.00000
    110     -21.0155      1.00000
    111     -21.0137      1.00000
    112     -21.0063      1.00000
    113     -20.9747      1.00000
    114     -20.9666      1.00000
    115     -20.9585      1.00000
    116     -20.9565      1.00000
    117     -20.9458      1.00000
    118     -20.9306      1.00000
    119     -20.9239      1.00000
    120     -20.9231      1.00000
    121     -20.9159      1.00000
    122     -20.8869      1.00000
    123     -20.8844      1.00000
    124     -20.8817      1.00000
    125     -20.8725      1.00000
    126     -20.8681      1.00000
    127     -20.8605      1.00000
    128     -20.8507      1.00000
    129     -20.8437      1.00000
    130     -20.8371      1.00000
    131     -20.8179      1.00000
    132     -20.8023      1.00000
    133     -20.8013      1.00000
    134     -20.7930      1.00000
    135     -20.7794      1.00000
    136     -13.6323      1.00000
    137     -13.3461      1.00000
    138     -13.2859      1.00000
    139     -13.2428      1.00000
    140     -13.2329      1.00000
    141     -13.2281      1.00000
    142     -13.2268      1.00000
    143     -13.1448      1.00000
    144     -13.0944      1.00000
    145     -13.0310      1.00000
    146     -13.0048      1.00000
    147     -12.9644      1.00000
    148     -12.9571      1.00000
    149     -12.9530      1.00000
    150     -12.9511      1.00000
    151     -12.9487      1.00000
    152     -12.9482      1.00000
    153     -12.9456      1.00000
    154     -12.9137      1.00000
    155     -12.9003      1.00000
    156     -12.8096      1.00000
    157     -12.6266      1.00000
    158     -12.5969      1.00000
    159     -12.5921      1.00000
    160     -12.5852      1.00000
    161     -12.5794      1.00000
    162     -12.5760      1.00000
    163     -12.5721      1.00000
    164     -12.5525      1.00000
    165     -12.5226      1.00000
    166     -12.4889      1.00000
    167     -12.4064      1.00000
    168     -12.3849      1.00000
    169     -12.3716      1.00000
    170     -12.3671      1.00000
    171     -12.3574      1.00000
    172     -12.3535      1.00000
    173     -12.3512      1.00000
    174     -12.3483      1.00000
    175     -12.3410      1.00000
    176     -12.3355      1.00000
    177     -12.3347      1.00000
    178     -12.3317      1.00000
    179     -12.3302      1.00000
    180     -12.3240      1.00000
    181     -12.3196      1.00000
    182     -12.3165      1.00000
    183     -12.3140      1.00000
    184     -12.3082      1.00000
    185     -12.3049      1.00000
    186     -12.2887      1.00000
    187     -12.2786      1.00000
    188     -12.2603      1.00000
    189     -12.2535      1.00000
    190     -12.2511      1.00000
    191     -12.2508      1.00000
    192     -12.2443      1.00000
    193     -12.2413      1.00000
    194     -12.2395      1.00000
    195     -12.2374      1.00000
    196     -12.2362      1.00000
    197     -12.2330      1.00000
    198     -12.2299      1.00000
    199     -12.2294      1.00000
    200     -12.2268      1.00000
    201     -12.2265      1.00000
    202     -12.2214      1.00000
    203     -12.2190      1.00000
    204     -12.2159      1.00000
    205     -12.2056      1.00000
    206     -12.2037      1.00000
    207     -12.2020      1.00000
    208     -12.1992      1.00000
    209     -12.1966      1.00000
    210     -12.1924      1.00000
    211     -12.1912      1.00000
    212     -12.1879      1.00000
    213     -12.1647      1.00000
    214     -12.1640      1.00000
    215      -6.7539      1.00000
    216      -6.7169      1.00000
    217      -6.7164      1.00000
    218      -6.7029      1.00000
    219      -6.6886      1.00000
    220      -6.6838      1.00000
    221      -6.6768      1.00000
    222      -6.6751      1.00000
    223      -6.6576      1.00000
    224      -6.6538      1.00000
    225      -6.6523      1.00000
    226      -6.6453      1.00000
    227      -6.6449      1.00000
    228      -6.6352      1.00000
    229      -6.6309      1.00000
    230      -6.6299      1.00000
    231      -6.4559      1.00000
    232      -6.3741      1.00000
    233      -6.3191      1.00000
    234      -6.3001      1.00000
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    506       3.0819      1.00000
    507       3.0847      1.00000
    508       3.0909      1.00000
    509       3.1009      1.00000
    510       3.1033      1.00000
    511       3.1106      1.00000
    512       3.1166      1.00000
    513       3.1188      1.00000
    514       3.1251      1.00000
    515       3.1286      1.00000
    516       3.1329      1.00000
    517       3.1428      1.00000
    518       3.1537      1.00000
    519       3.1572      1.00000
    520       3.1684      1.00000
    521       3.1867      1.00000
    522       3.2771      1.00000
    523       3.2857      1.00000
    524       3.3146      1.00000
    525       3.3631      1.00000
    526       3.3974      1.00000
    527       3.5016      1.00000
    528       3.6095      1.00000
    529       3.6307      1.00000
    530       3.6331      1.00000
    531       3.6541      1.00000
    532       3.6680      1.00000
    533       3.6999      1.00000
    534       6.0051     -0.01485
    535       6.0580     -0.04107
    536       6.0835     -0.07785
    537       6.0938     -0.02193
    538       6.1209     -0.00443
    539       6.1288      0.00000
    540       6.1914      0.00000
    541       6.2034      0.00000
    542       6.2080      0.00000
    543       6.2239      0.00000
    544       6.3828      0.00000
    545       6.4234      0.00000
    546       6.4695      0.00000
    547       6.5301      0.00000
    548       6.5353      0.00000
    549       6.5423      0.00000
    550       6.5727      0.00000
    551       6.5971      0.00000
    552       6.6010      0.00000
    553       6.6313      0.00000
    554       6.6371      0.00000
    555       6.6421      0.00000
    556       6.6546      0.00000
    557       6.6649      0.00000
    558       6.6736      0.00000
    559       6.7050      0.00000
    560       6.7172      0.00000
    561       6.8167      0.00000
    562       6.8348      0.00000
    563       6.8442      0.00000
    564       6.8555      0.00000
    565       6.9061      0.00000
    566       6.9342      0.00000
    567       6.9450      0.00000
    568       6.9773      0.00000
    569       7.0132      0.00000
    570       7.0456      0.00000
    571       7.2583      0.00000
    572       7.3062      0.00000
    573       7.3260      0.00000
    574       7.3594      0.00000
    575       7.3921      0.00000
    576       7.3978      0.00000
    577       7.4021      0.00000
    578       7.4069      0.00000
    579       7.4161      0.00000
    580       7.4259      0.00000
    581       7.4320      0.00000
    582       7.4390      0.00000
    583       7.4419      0.00000
    584       7.4492      0.00000
    585       7.4549      0.00000
    586       7.4570      0.00000
    587       7.4639      0.00000
    588       7.4672      0.00000
    589       7.4758      0.00000
    590       7.4859      0.00000
    591       7.4914      0.00000
    592       7.4971      0.00000
    593       7.5110      0.00000
    594       7.5239      0.00000
    595       7.5302      0.00000
    596       7.5496      0.00000
    597       7.5567      0.00000
    598       7.5624      0.00000
    599       7.5737      0.00000
    600       7.6023      0.00000
    601       7.6269      0.00000
    602       7.6371      0.00000
    603       7.6485      0.00000
    604       7.6559      0.00000
    605       7.6621      0.00000
    606       7.7061      0.00000
    607       7.8182      0.00000
    608       7.8324      0.00000
    609       7.8555      0.00000
    610       7.8858      0.00000
    611       7.9088      0.00000
    612       7.9259      0.00000
    613       7.9394      0.00000
    614       8.0293      0.00000
    615       8.0480      0.00000
    616       8.0643      0.00000
    617       8.1682      0.00000
    618       8.4560      0.00000
    619       8.4687      0.00000
    620       8.4736      0.00000
    621       8.4833      0.00000
    622       8.4897      0.00000
    623       8.5015      0.00000
    624       8.5188      0.00000
    625       8.7147      0.00000
    626       8.8230      0.00000
    627       8.8344      0.00000
    628       8.8491      0.00000
    629       8.8645      0.00000
    630       8.9039      0.00000
    631       8.9322      0.00000
    632       8.9521      0.00000
    633       9.0293      0.00000
    634       9.0631      0.00000
    635       9.1356      0.00000
    636       9.1467      0.00000
    637       9.2185      0.00000
    638       9.2421      0.00000
    639       9.2705      0.00000
    640       9.3030      0.00000
    641       9.4710      0.00000
    642       9.5563      0.00000
    643       9.5839      0.00000
    644       9.5995      0.00000
    645       9.6071      0.00000
    646       9.6172      0.00000
    647       9.6410      0.00000
    648       9.6465      0.00000
    649       9.6674      0.00000
    650       9.7618      0.00000
    651       9.7741      0.00000
    652       9.7972      0.00000
    653       9.8625      0.00000
    654       9.9284      0.00000
    655       9.9317      0.00000
    656       9.9494      0.00000
    657       9.9915      0.00000
    658      10.0579      0.00000
    659      10.1039      0.00000
    660      10.1503      0.00000
    661      10.1872      0.00000
    662      10.2293      0.00000
    663      10.2480      0.00000
    664      10.2941      0.00000
    665      10.3394      0.00000
    666      10.3832      0.00000
    667      10.4770      0.00000
    668      10.4877      0.00000
    669      10.5061      0.00000
    670      10.5294      0.00000
    671      10.5484      0.00000
    672      10.5708      0.00000
    673      10.5917      0.00000
    674      10.6034      0.00000
    675      10.6321      0.00000
    676      10.6400      0.00000
    677      10.6712      0.00000
    678      10.6856      0.00000
    679      10.7036      0.00000
    680      10.7280      0.00000
    681      10.7623      0.00000
    682      10.7885      0.00000
    683      10.8902      0.00000
    684      10.9560      0.00000
    685      10.9912      0.00000
    686      11.0105      0.00000
    687      11.1080      0.00000
    688      11.1424      0.00000
    689      11.1753      0.00000
    690      11.1867      0.00000
    691      11.2119      0.00000
    692      11.2261      0.00000
    693      11.2681      0.00000
    694      11.3010      0.00000
    695      11.3222      0.00000
    696      11.3647      0.00000
    697      11.4152      0.00000
    698      11.4486      0.00000
    699      11.4669      0.00000
    700      11.4892      0.00000
    701      11.5107      0.00000
    702      11.5274      0.00000
    703      11.5435      0.00000
    704      11.5458      0.00000
    705      11.5691      0.00000
    706      11.5891      0.00000
    707      11.5990      0.00000
    708      11.6416      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
  0.489  -4.554  -0.000   0.001   0.000  -0.000  -0.000  -0.000
 -4.554   0.397   0.000  -0.001  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -8.007  -0.000  -0.000   4.441  -0.000  -0.000
  0.001  -0.001  -0.000  -8.007  -0.000  -0.000   4.441  -0.000
  0.000  -0.000  -0.000  -0.000  -8.007  -0.000  -0.000   4.441
 -0.000  -0.000   4.441  -0.000  -0.000   6.838   0.000   0.000
 -0.000   0.000  -0.000   4.441  -0.000   0.000   6.838   0.000
 -0.000   0.000  -0.000  -0.000   4.441   0.000   0.000   6.838
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -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  -0.000  -0.000
 -0.000  -0.000   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
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
  0.489  -4.554  -0.000   0.001   0.000  -0.000  -0.000  -0.000
 -4.554   0.397   0.000  -0.001  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -8.007  -0.000  -0.000   4.441  -0.000  -0.000
  0.001  -0.001  -0.000  -8.007  -0.000  -0.000   4.441  -0.000
  0.000  -0.000  -0.000  -0.000  -8.007  -0.000  -0.000   4.441
 -0.000  -0.000   4.441  -0.000  -0.000   6.838   0.000   0.000
 -0.000   0.000  -0.000   4.441  -0.000   0.000   6.838   0.000
 -0.000   0.000  -0.000  -0.000   4.441   0.000   0.000   6.838
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -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  -0.000  -0.000
 -0.000  -0.000   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
 -0.000   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  -0.000   0.000   0.000   0.000
 -0.022   0.439   0.000   0.003   0.000   0.000  -0.001  -0.000   0.000   0.000  -0.007  -0.001  -0.002   0.000   0.000   0.004
  0.000   0.000   2.015   0.000   0.000  -0.009   0.000   0.000   0.001   0.005   0.000   0.000   0.000  -0.001  -0.002   0.000
  0.000   0.003   0.000   2.015   0.000   0.000  -0.009  -0.000   0.000   0.000   0.000   0.001   0.001   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   2.015   0.000  -0.000  -0.009   0.000   0.000   0.001   0.007  -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  -0.001   0.000   0.000   0.000   0.000   0.001   0.000
  0.000  -0.001   0.000  -0.009  -0.000   0.000   0.011  -0.000   0.000   0.000  -0.001  -0.000  -0.001   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  -0.000  -0.002  -0.000   0.000   0.000   0.000
  0.000   0.000   0.001   0.000   0.000  -0.000   0.000   0.000   3.317  -0.004   0.000   0.000   0.000  -1.774   0.002   0.000
  0.000   0.000   0.005   0.000   0.000  -0.001   0.000   0.000  -0.004   3.280   0.000   0.000   0.000   0.002  -1.755   0.000
 -0.000  -0.007   0.000   0.000   0.001   0.000  -0.001  -0.000   0.000   0.000   2.080   0.005  -0.003   0.000   0.000  -1.107
 -0.000  -0.001   0.000   0.001   0.007   0.000  -0.000  -0.002   0.000   0.000   0.005   3.270   0.005   0.000   0.000  -0.003
 -0.000  -0.002   0.000   0.001  -0.001   0.000  -0.001  -0.000   0.000   0.000  -0.003   0.005   2.071   0.000   0.000   0.001
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -1.774   0.002   0.000   0.000   0.000   0.951  -0.001   0.000
  0.000   0.000  -0.002   0.000   0.000   0.001   0.000   0.000   0.002  -1.755   0.000   0.000   0.000  -0.001   0.941   0.000
  0.000   0.004   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -1.107  -0.003   0.001   0.000   0.000   0.590
  0.000   0.001   0.000  -0.001  -0.003   0.000   0.000   0.001   0.000   0.000  -0.003  -1.750  -0.003   0.000   0.000   0.001
  0.000   0.001   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001  -0.003  -1.102   0.000   0.000  -0.001
 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   5.634   0.344   7.982
    2        2.004   5.635   0.346   7.985
    3        2.004   5.635   0.345   7.983
    4        2.004   5.635   0.345   7.984
    5        2.004   5.635   0.347   7.986
    6        2.004   5.635   0.347   7.985
    7        2.004   5.635   0.347   7.985
    8        2.004   5.634   0.343   7.981
    9        2.004   5.634   0.344   7.982
   10        2.004   5.634   0.343   7.981
   11        2.004   5.634   0.344   7.982
   12        2.004   5.634   0.343   7.981
   13        2.003   5.634   0.343   7.980
   14        2.003   5.633   0.341   7.978
   15        2.004   5.634   0.343   7.981
   16        2.005   5.631   0.355   7.992
   17        2.006   5.630   0.360   7.995
   18        2.006   5.629   0.360   7.995
   19        2.005   5.631   0.355   7.992
   20        2.004   5.633   0.346   7.984
   21        2.004   5.631   0.347   7.983
   22        2.004   5.634   0.347   7.984
   23        2.005   5.632   0.352   7.989
   24        2.004   5.631   0.347   7.982
   25        2.004   5.633   0.346   7.984
   26        2.005   5.632   0.352   7.989
   27        2.004   5.634   0.347   7.984
   28        2.213   6.277   1.744  10.235
   29        2.212   6.274   1.742  10.228
   30        2.213   6.277   1.744  10.233
   31        2.212   6.273   1.744  10.230
   32        2.212   6.274   1.743  10.229
   33        2.213   6.277   1.743  10.234
   34        2.212   6.273   1.744  10.229
   35        2.213   6.277   1.744  10.234
   36        2.214   6.278   1.747  10.239
   37        2.214   6.277   1.744  10.235
   38        2.214   6.277   1.744  10.235
   39        2.214   6.278   1.746  10.238
   40        2.212   6.272   1.743  10.227
   41        2.212   6.269   1.750  10.231
   42        2.212   6.272   1.741  10.225
   43        2.212   6.269   1.749  10.230
   44        2.210   6.269   1.740  10.220
   45        2.224   6.280   1.820  10.324
   46        2.214   6.279   1.757  10.250
   47        2.210   6.269   1.740  10.219
   48        2.212   6.271   1.745  10.227
   49        2.211   6.270   1.741  10.223
   50        2.212   6.272   1.744  10.228
   51        2.212   6.272   1.743  10.227
   52        2.238   6.295   1.897  10.430
   53        2.250   6.301   1.977  10.528
   54        2.217   6.287   1.769  10.273
   55        1.561   3.453   0.000   5.014
   56        1.561   3.453   0.000   5.013
   57        1.561   3.453   0.000   5.013
   58        1.561   3.453   0.000   5.014
   59        1.561   3.455   0.000   5.016
   60        1.561   3.452   0.000   5.013
   61        1.561   3.455   0.000   5.016
   62        1.561   3.452   0.000   5.013
   63        1.562   3.456   0.000   5.018
   64        1.562   3.455   0.000   5.017
   65        1.561   3.453   0.000   5.014
   66        1.562   3.456   0.000   5.017
   67        1.561   3.455   0.000   5.016
   68        1.561   3.453   0.000   5.014
   69        1.561   3.454   0.000   5.015
   70        1.561   3.454   0.000   5.015
   71        1.561   3.453   0.000   5.014
   72        1.561   3.455   0.000   5.016
   73        1.561   3.454   0.000   5.015
   74        1.561   3.454   0.000   5.015
   75        1.561   3.453   0.000   5.013
   76        1.561   3.452   0.000   5.013
   77        1.561   3.449   0.000   5.010
   78        1.561   3.452   0.000   5.013
   79        1.561   3.453   0.000   5.013
   80        1.561   3.449   0.000   5.010
   81        1.561   3.453   0.000   5.013
   82        1.561   3.453   0.000   5.013
   83        1.561   3.454   0.000   5.015
   84        1.560   3.449   0.000   5.009
   85        1.560   3.449   0.000   5.009
   86        1.561   3.454   0.000   5.015
   87        1.561   3.452   0.000   5.013
   88        1.561   3.454   0.000   5.015
   89        1.561   3.454   0.000   5.015
   90        1.561   3.452   0.000   5.013
   91        1.562   3.451   0.000   5.012
   92        1.560   3.448   0.000   5.009
   93        1.561   3.455   0.000   5.016
   94        1.561   3.455   0.000   5.016
   95        1.561   3.454   0.000   5.016
   96        1.562   3.459   0.000   5.020
   97        1.562   3.454   0.000   5.016
   98        1.562   3.454   0.000   5.016
   99        1.562   3.457   0.000   5.019
  100        1.562   3.455   0.000   5.017
  101        1.566   3.472   0.000   5.038
  102        1.561   3.453   0.000   5.014
  103        1.561   3.448   0.000   5.009
  104        1.561   3.444   0.000   5.005
  105        1.561   3.449   0.000   5.010
  106        1.562   3.447   0.000   5.009
  107        1.560   3.453   0.000   5.014
  108        1.561   3.453   0.000   5.013
  109        1.560   3.453   0.000   5.014
  110        1.561   3.453   0.000   5.014
  111        1.560   3.443   0.000   5.003
  112        1.561   3.434   0.000   4.995
  113        1.561   3.434   0.000   4.996
  114        1.560   3.443   0.000   5.003
  115        1.562   3.446   0.000   5.008
  116        1.561   3.450   0.000   5.011
  117        1.562   3.446   0.000   5.007
  118        1.561   3.450   0.000   5.011
  119        1.561   3.455   0.000   5.016
  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   5.016
  123        1.565   3.464   0.000   5.028
  124        1.560   3.440   0.000   5.001
  125        1.560   3.441   0.000   5.001
  126        1.561   3.449   0.000   5.010
  127        1.561   3.450   0.000   5.011
  128        1.569   3.486   0.000   5.055
  129        1.570   3.481   0.000   5.051
  130        1.561   3.448   0.000   5.009
  131        1.561   3.449   0.000   5.010
  132        1.561   3.451   0.000   5.012
  133        1.561   3.450   0.000   5.012
  134        0.526   0.003   0.000   0.529
--------------------------------------------------
tot        237.797 594.312  56.966 889.075
 


 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   0.001   0.001
   35       -0.000  -0.000  -0.001  -0.001
   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   0.001   0.001
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.001   0.001
   44        0.000   0.000   0.002   0.003
   45        0.000   0.000   0.002   0.002
   46        0.000   0.000   0.003   0.003
   47        0.000   0.000   0.002   0.002
   48        0.000   0.000   0.003   0.003
   49        0.000   0.000   0.003   0.003
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.001   0.001
   52        0.000   0.000   0.002   0.002
   53        0.000   0.000   0.002   0.002
   54        0.000   0.000   0.004   0.004
   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  -0.004   0.026   0.022
 
    CHARGE:  cpu time    1.7238: real time    1.7320
    FORLOC:  cpu time    0.0467: real time    0.0469
    FORNL :  cpu time  146.9222: real time  147.5253
    STRESS:  cpu time  163.4277: real time  164.2500
    FORCOR:  cpu time    0.1488: real time    0.1716
    FORHAR:  cpu time    0.0557: real time    0.0560
    MIXING:  cpu time    0.0119: real time    0.0120
    OFIELD:  cpu time    0.0001: real time    0.0003

  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  -25138.03588-24690.52150-25160.87747    -0.00002    -0.00010  -153.40218
  Hartree  7655.53320  7981.55557  7577.43356    -0.00000    -0.00002  -119.19027
  E(xc)   -4925.43403 -4925.20914 -4925.57333    -0.00000    -0.00000    -0.05809
  Local   -1667.21612 -2438.15850 -1548.82692     0.00001     0.00010   272.31036
  n-local -3731.26062 -3732.58930 -3736.88157    -0.15845    -0.04173     1.20080
  augment  1885.93813  1886.86049  1882.20729     0.00000     0.00000    -0.42159
  Kinetic 18974.34111 18971.88035 18966.29006     0.58951     0.17191    -0.45644
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00941    -0.05724    -0.10358     0.00000     0.00000    -0.01740
  in kB      -0.00878    -0.05342    -0.09667     0.00000     0.00000    -0.01624
  external pressure =       -0.05 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
 -----------------------------------------------------------------------------------------------
   0.527E+01 0.531E-05 0.859E+01   -.528E+01 0.459E-04 -.870E+01   0.113E-01 0.000E+00 0.102E+00   -.771E-05 -.313E-06 -.321E-04
   0.372E+01 0.531E-05 0.322E+01   -.373E+01 0.455E-04 -.335E+01   0.176E-01 0.000E+00 0.133E+00   -.135E-04 -.313E-06 0.133E-04
   0.547E+01 0.531E-05 -.115E+02   -.550E+01 0.456E-04 0.113E+02   0.256E-01 0.000E+00 0.192E+00   -.783E-05 -.313E-06 0.111E-04
   -.193E+02 0.528E-05 0.107E+02   0.191E+02 0.462E-04 -.107E+02   0.227E+00 0.000E+00 0.526E-01   0.126E-05 -.314E-06 -.298E-04
   0.145E+02 0.526E-05 0.115E+02   -.143E+02 0.463E-04 -.115E+02   -.171E+00 0.000E+00 0.436E-01   0.649E-05 -.314E-06 -.230E-04
   0.204E+02 -.247E+02 0.151E+02   -.203E+02 0.243E+02 -.150E+02   -.116E+00 0.344E+00 -.102E+00   -.109E-04 -.117E-04 -.184E-04
   0.204E+02 0.247E+02 0.151E+02   -.203E+02 -.243E+02 -.150E+02   -.116E+00 -.344E+00 -.102E+00   -.109E-04 0.120E-04 -.184E-04
   0.555E+01 -.170E+02 0.518E+01   -.557E+01 0.169E+02 -.531E+01   0.193E-01 0.763E-01 0.133E+00   -.126E-04 -.520E-05 0.636E-05
   0.208E+02 0.237E+02 -.202E+02   -.207E+02 -.234E+02 0.198E+02   -.562E-01 -.312E+00 0.453E+00   -.448E-06 0.167E-04 0.617E-05
   0.555E+01 0.170E+02 0.518E+01   -.557E+01 -.169E+02 -.531E+01   0.193E-01 -.763E-01 0.133E+00   -.126E-04 0.552E-05 0.636E-05
   0.208E+02 -.237E+02 -.202E+02   -.207E+02 0.234E+02 0.198E+02   -.562E-01 0.312E+00 0.453E+00   -.449E-06 -.164E-04 0.617E-05
   -.173E+02 0.531E-05 0.433E+01   0.172E+02 0.456E-04 -.448E+01   0.934E-01 0.000E+00 0.159E+00   0.112E-04 -.314E-06 0.223E-04
   0.166E+02 0.527E-05 -.150E+02   -.165E+02 0.456E-04 0.147E+02   -.132E+00 0.000E+00 0.318E+00   -.917E-06 -.314E-06 -.228E-05
   -.222E+02 0.531E-05 -.146E+02   0.220E+02 0.457E-04 0.143E+02   0.231E+00 0.000E+00 0.318E+00   0.540E-05 -.315E-06 -.187E-06
   0.136E+02 0.532E-05 0.423E+01   -.135E+02 0.456E-04 -.439E+01   -.921E-01 0.000E+00 0.165E+00   0.208E-06 -.314E-06 0.185E-04
   -.114E+03 -.104E+03 0.186E+02   0.113E+03 0.103E+03 -.184E+02   0.839E+00 0.104E+01 -.169E+00   0.374E-04 0.312E-04 -.318E-04
   0.981E+02 0.163E+03 0.734E+02   -.973E+02 -.162E+03 -.731E+02   -.785E+00 -.115E+01 -.243E+00   -.263E-04 -.402E-04 -.222E-04
   0.981E+02 -.163E+03 0.734E+02   -.973E+02 0.162E+03 -.731E+02   -.785E+00 0.115E+01 -.243E+00   -.263E-04 0.405E-04 -.222E-04
   -.114E+03 0.104E+03 0.186E+02   0.113E+03 -.103E+03 -.184E+02   0.839E+00 -.104E+01 -.169E+00   0.374E-04 -.309E-04 -.318E-04
   -.285E+02 -.263E+02 0.272E+02   0.280E+02 0.257E+02 -.271E+02   0.590E+00 0.543E+00 -.839E-01   0.619E-05 -.599E-05 0.108E-04
   0.301E+02 0.866E+02 -.977E+02   -.295E+02 -.857E+02 0.970E+02   -.597E+00 -.841E+00 0.708E+00   -.520E-05 0.132E-04 0.250E-04
   0.230E+02 0.297E+02 0.283E+02   -.224E+02 -.292E+02 -.282E+02   -.543E+00 -.556E+00 -.119E+00   0.479E-05 0.109E-04 -.512E-05
   -.495E+02 -.325E+02 -.468E+02   0.487E+02 0.316E+02 0.461E+02   0.820E+00 0.872E+00 0.765E+00   0.512E-05 -.837E-06 0.193E-04
   0.301E+02 -.866E+02 -.977E+02   -.295E+02 0.857E+02 0.970E+02   -.597E+00 0.841E+00 0.708E+00   -.520E-05 -.129E-04 0.250E-04
   -.285E+02 0.263E+02 0.272E+02   0.280E+02 -.257E+02 -.271E+02   0.590E+00 -.543E+00 -.839E-01   0.619E-05 0.629E-05 0.108E-04
   -.495E+02 0.325E+02 -.468E+02   0.487E+02 -.316E+02 0.461E+02   0.820E+00 -.872E+00 0.765E+00   0.512E-05 0.114E-05 0.193E-04
   0.230E+02 -.297E+02 0.283E+02   -.224E+02 0.292E+02 -.282E+02   -.543E+00 0.556E+00 -.119E+00   0.479E-05 -.106E-04 -.512E-05
   -.176E+02 -.225E+02 -.283E+01   0.175E+02 0.223E+02 0.240E+01   0.885E-01 0.142E+00 0.424E+00   0.102E-04 0.323E-04 -.177E-04
   0.286E+02 0.570E+02 -.256E+02   -.287E+02 -.567E+02 0.251E+02   0.115E+00 -.301E+00 0.554E+00   -.141E-04 -.130E-04 -.725E-05
   0.276E+02 0.282E+02 0.283E+01   -.274E+02 -.281E+02 -.326E+01   -.162E+00 -.127E+00 0.423E+00   -.230E-04 -.283E-04 -.138E-04
   -.294E+02 -.206E+02 -.256E+02   0.290E+02 0.206E+02 0.250E+02   0.372E+00 0.799E-01 0.554E+00   0.147E-04 0.126E-04 -.769E-05
   0.286E+02 -.570E+02 -.256E+02   -.287E+02 0.567E+02 0.251E+02   0.115E+00 0.301E+00 0.554E+00   -.141E-04 0.126E-04 -.725E-05
   -.176E+02 0.225E+02 -.283E+01   0.175E+02 -.223E+02 0.240E+01   0.885E-01 -.142E+00 0.424E+00   0.102E-04 -.327E-04 -.177E-04
   -.294E+02 0.206E+02 -.256E+02   0.290E+02 -.206E+02 0.250E+02   0.372E+00 -.799E-01 0.554E+00   0.147E-04 -.130E-04 -.769E-05
   0.276E+02 -.282E+02 0.283E+01   -.274E+02 0.281E+02 -.326E+01   -.162E+00 0.127E+00 0.423E+00   -.230E-04 0.279E-04 -.138E-04
   -.145E+02 -.143E+02 -.265E+02   0.143E+02 0.141E+02 0.259E+02   0.205E+00 0.144E+00 0.598E+00   0.171E-04 0.231E-04 0.451E-04
   0.157E+02 0.197E+02 -.320E+02   -.157E+02 -.196E+02 0.315E+02   -.852E-02 -.107E+00 0.571E+00   -.190E-04 -.254E-04 0.402E-04
   0.157E+02 -.197E+02 -.320E+02   -.157E+02 0.196E+02 0.315E+02   -.852E-02 0.107E+00 0.571E+00   -.190E-04 0.250E-04 0.402E-04
   -.145E+02 0.143E+02 -.265E+02   0.143E+02 -.141E+02 0.259E+02   0.205E+00 -.144E+00 0.598E+00   0.171E-04 -.235E-04 0.451E-04
   -.625E+01 -.723E+02 0.822E+00   0.628E+01 0.718E+02 -.159E+01   -.262E-01 0.483E+00 0.766E+00   0.987E-05 0.276E-04 -.190E-04
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 -----------------------------------------------------------------------------------------------
   -.818E+01 0.389E-02 -.656E+02   0.144E-11 -.787E-12 -.590E-12   0.817E+01 0.000E+00 0.655E+02   0.492E-05 -.477E-06 0.955E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     11.97485      0.00000     11.99980        -0.001407      0.000000     -0.001180
     11.97113      0.00000      3.99566        -0.000863      0.000000     -0.001624
     11.97176      0.00000      7.99736         0.000668      0.000000      0.001166
      3.97669      0.00000     12.00051         0.000426      0.000000     -0.001077
      8.00079      0.00000     12.00877         0.001316      0.000000      0.001618
      0.00691      3.95664      0.00331        -0.001386      0.002830      0.000672
      0.00691      7.98397      0.00331        -0.001386     -0.002830      0.000672
     11.97219      3.98349      3.99427        -0.000663      0.003489     -0.001084
      0.00305      7.97532      7.97257         0.000725     -0.002350      0.000159
     11.97219      7.95712      3.99427        -0.000663     -0.003489     -0.001084
      0.00305      3.96529      7.97257         0.000725      0.002350      0.000159
      3.99468      0.00000      3.99214        -0.000046      0.000000      0.000075
      7.98282      0.00000      7.98673        -0.000063      0.000000      0.001939
      3.98869      0.00000      7.98934        -0.001127      0.000000      0.000419
      7.98173      0.00000      3.99350         0.000031      0.000000     -0.000861
      3.93976      3.92011      0.00730         0.001589      0.002490     -0.000207
      8.04125      8.01571      0.01825        -0.000746     -0.004332      0.001562
      8.04125      3.92490      0.01825        -0.000746      0.004332      0.001562
      3.93976      8.02050      0.00730         0.001589     -0.002490     -0.000207
      3.95686      3.95008      3.99863         0.000066      0.003072      0.000329
      8.01757      8.00080      7.98202        -0.000635     -0.004149      0.001106
      8.01268      7.99101      4.00097         0.000576     -0.003990     -0.000972
      3.94333      3.92420      7.96283         0.000397      0.003498     -0.000111
      8.01757      3.93981      7.98202        -0.000635      0.004149      0.001106
      3.95686      7.99054      3.99863         0.000066     -0.003072      0.000329
      3.94333      8.01641      7.96283         0.000397     -0.003498     -0.000111
      8.01268      3.94961      4.00097         0.000576      0.003990     -0.000972
      1.99000      1.97958      1.98089        -0.003638      0.000987     -0.007341
      9.97182      9.96292      9.97650         0.000405     -0.000916     -0.004233
      9.99015      9.95921      1.98398         0.000817     -0.001124     -0.006959
      1.97648      1.98506      9.97372         0.000652      0.001173     -0.006428
      9.97182      1.97769      9.97650         0.000405      0.000916     -0.004233
      1.99000      9.96103      1.98089        -0.003638     -0.000987     -0.007341
      1.97648      9.95555      9.97372         0.000652     -0.001173     -0.006428
      9.99015      1.98140      1.98398         0.000817      0.001124     -0.006959
      1.98273      1.97724      5.96691         0.000467      0.003309     -0.003189
      9.98162      9.95902      5.97330         0.000028     -0.003274     -0.004330
      9.98162      1.98159      5.97330         0.000028      0.003274     -0.004330
      1.98273      9.96337      5.96691         0.000467     -0.003309     -0.003189
      5.98845      1.97706      1.95258         0.000648      0.000407     -0.004735
      5.98467      9.98264      9.98474        -0.002481     -0.006617     -0.009613
      5.98845      9.96355      1.95258         0.000648     -0.000407     -0.004735
      5.98467      1.95797      9.98474        -0.002481      0.006617     -0.009613
      1.99407      5.97030      1.95109        -0.007436      0.000000      0.000006
     10.12635      5.97030      9.98398         0.000124      0.000000      0.001851
      1.99939      5.97030      9.97039         0.003010      0.000000     -0.004339
     10.00243      5.97030      1.96454        -0.003791      0.000000      0.000398
      1.97422      5.97030      5.95962         0.003498      0.000000     -0.002202
      9.94964      5.97030      5.96310        -0.000812      0.000000     -0.008118
      5.98494      1.99331      5.95338         0.000034      0.001194     -0.006103
      5.98494      9.94730      5.95338         0.000034     -0.001194     -0.006103
      5.99001      5.97030      2.22657        -0.002039      0.000000      0.002085
      5.85654      5.97030      9.77734        -0.001936      0.000000      0.011651
      5.96495      5.97030      5.99909        -0.002146      0.000000      0.009915
      1.99857      1.99144      0.02253        -0.000662     -0.001811      0.001533
      9.97790      9.94658      0.02460         0.001973      0.001906      0.000374
      9.97790      1.99403      0.02460         0.001973     -0.001906      0.000374
      1.99857      9.94917      0.02253        -0.000662      0.001811      0.001533
     11.97274      1.98973      2.01187         0.001148     -0.000951      0.001023
      0.00365      9.93922     10.01293        -0.000925      0.001089      0.002261
     11.97274      9.95088      2.01187         0.001148      0.000951      0.001023
      0.00365      2.00139     10.01293        -0.000925     -0.001089      0.002261
      1.99590      0.00000      2.01004         0.000773      0.000000      0.000758
      9.98221      0.00000     10.01611        -0.000623      0.000000      0.000898
      2.00575      0.00000     10.01448        -0.002006      0.000000      0.001836
      9.97717      0.00000      2.01195         0.000301      0.000000      0.000692
      1.99576      1.98755      4.02287        -0.000276     -0.001309      0.003848
      9.98085      9.94925      8.03260         0.002082      0.001589      0.002107
      9.97844      9.95173      4.02589         0.000725      0.001337      0.004215
      1.99844      1.98626      8.02816        -0.000074     -0.001823      0.001712
      9.98085      1.99136      8.03260         0.002082     -0.001589      0.002107
      1.99576      9.95306      4.02287        -0.000276      0.001309      0.003848
      1.99844      9.95435      8.02816        -0.000074      0.001823      0.001712
      9.97844      1.98888      4.02589         0.000725     -0.001337      0.004215
      3.99614      1.99215      2.01097         0.001396     -0.001472      0.002533
      7.98617      9.94934     10.02103         0.000658      0.002462      0.003396
      4.01975      9.92649     10.01836         0.000487      0.001591      0.001881
      7.97619      1.99622      2.01105        -0.002322     -0.001393      0.002466
      7.97619      9.94439      2.01105        -0.002322      0.001393      0.002466
      4.01975      2.01412     10.01836         0.000487     -0.001591      0.001881
      7.98617      1.99127     10.02103         0.000658     -0.002462      0.003396
      3.99614      9.94846      2.01097         0.001396      0.001472      0.002533
      1.99742      3.98549      2.00940         0.000870     -0.002509      0.001535
      9.94516      7.92711     10.01768        -0.000074      0.002570      0.002011
      9.94516      4.01350     10.01768        -0.000074     -0.002570      0.002011
      1.99742      7.95512      2.00940         0.000870      0.002509      0.001535
      1.99941      7.95074     10.01236        -0.002565      0.002821      0.003130
      9.97716      3.98696      2.01296         0.001298     -0.003239      0.001426
      9.97716      7.95365      2.01296         0.001298      0.003239      0.001426
      1.99941      3.98987     10.01236        -0.002565     -0.002821      0.003130
      1.99029      5.97030      0.01400        -0.000072      0.000000      0.000515
      9.96243      5.97030     12.00499        -0.000284      0.000000     -0.003459
      0.00439      1.98817      6.00911         0.000298     -0.002158      0.001433
      0.00439      9.95244      6.00911         0.000298      0.002158      0.001433
      5.98799      0.00000      2.01391        -0.000383      0.000000     -0.002401
      5.99016      0.00000     10.01230         0.002549      0.000000      0.003734
      5.98942      1.98027      0.02593        -0.000489     -0.001100      0.005189
      5.98942      9.96034      0.02593        -0.000489      0.001100      0.005189
      1.99668      0.00000      6.00910        -0.001423      0.000000      0.000707
      9.97817      0.00000      6.01453         0.000628      0.000000      0.001054
      0.00947      5.97030     10.00688        -0.000877      0.000000     -0.001693
     11.96323      5.97030      1.99741         0.005464      0.000000     -0.002495
      2.02228      5.97030      4.01401         0.000827      0.000000      0.001220
      9.93501      5.97030      8.06553        -0.000358      0.000000      0.000769
      9.95187      5.97030      4.01081        -0.002080      0.000000      0.005748
      2.02108      5.97030      8.04548         0.000687      0.000000      0.001403
      3.99922      1.98880      6.01217         0.000506     -0.003201      0.001121
      7.98395      9.94552      6.01710        -0.001599      0.003223      0.000751
      3.99922      9.95181      6.01217         0.000506      0.003201      0.001121
      7.98395      1.99508      6.01710        -0.001599     -0.003223      0.000751
      5.98247      4.04072      1.92442         0.000453     -0.003762     -0.002042
      6.05019      7.82129     10.15573         0.002192      0.010327      0.002723
      6.05019      4.11932     10.15573         0.002192     -0.010327      0.002723
      5.98247      7.89989      1.92442         0.000453      0.003762     -0.002042
      5.99265      2.03715      8.06807        -0.000111     -0.000604      0.001775
      5.98904      9.92504      4.02405        -0.000030     -0.000578      0.004603
      5.99265      9.90346      8.06807        -0.000111      0.000604      0.001775
      5.98904      2.01557      4.02405        -0.000030      0.000578      0.004603
      2.00096      3.98061      6.01070        -0.002406     -0.003305     -0.000108
      9.97893      7.95757      6.01377         0.001771      0.003571      0.000523
      9.97893      3.98304      6.01377         0.001771     -0.003571      0.000523
      2.00096      7.96000      6.01070        -0.002406      0.003305     -0.000108
      4.02188      5.97030     10.06682        -0.005704      0.000000     -0.002791
      7.90968      5.97030      1.91680         0.001996      0.000000     -0.000169
      4.05065      5.97030      1.91714         0.000685      0.000000     -0.002969
      0.00819      5.97030      6.01196        -0.000186      0.000000      0.001948
      5.99162      0.00000      6.02381        -0.000527      0.000000      0.001342
      5.98640      5.97030      4.02729         0.003513      0.000000      0.000656
      6.01319      5.97030      8.00140         0.004131      0.000000     -0.017510
      4.02238      5.97030      6.01732        -0.004416      0.000000      0.000905
      7.98089      5.97030      6.01037         0.004073      0.000000      0.000375
      5.99002      3.99628      6.01184         0.000533     -0.003694      0.000265
      5.99002      7.94433      6.01184         0.000533      0.003694      0.000265
      7.89730      5.97030     10.11844         0.002472      0.000000     -0.003214
 -----------------------------------------------------------------------------------
    total drift:                               -0.003825      0.003885     -0.002428


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1117.90096321 eV

  energy  without entropy=    -1117.90096321  energy(sigma->0) =    -1117.90096321
 


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


    POTLOK:  cpu time    0.1357: real time    0.1483


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


 writing wavefunctions
     LOOP+:  cpu time 6955.0252: real time 6996.4859
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        2.004   5.634   0.344   7.982
    2        2.004   5.635   0.346   7.985
    3        2.004   5.635   0.345   7.983
    4        2.004   5.635   0.345   7.984
    5        2.004   5.635   0.347   7.986
    6        2.004   5.635   0.347   7.985
    7        2.004   5.635   0.347   7.985
    8        2.004   5.634   0.343   7.981
    9        2.004   5.634   0.344   7.982
   10        2.004   5.634   0.343   7.981
   11        2.004   5.634   0.344   7.982
   12        2.004   5.634   0.343   7.981
   13        2.003   5.634   0.343   7.980
   14        2.003   5.633   0.341   7.978
   15        2.004   5.634   0.343   7.981
   16        2.005   5.631   0.355   7.992
   17        2.006   5.630   0.360   7.995
   18        2.006   5.629   0.360   7.995
   19        2.005   5.631   0.355   7.992
   20        2.004   5.633   0.346   7.984
   21        2.004   5.631   0.347   7.983
   22        2.004   5.634   0.347   7.984
   23        2.005   5.632   0.352   7.989
   24        2.004   5.631   0.347   7.982
   25        2.004   5.633   0.346   7.984
   26        2.005   5.632   0.352   7.989
   27        2.004   5.634   0.347   7.984
   28        2.213   6.277   1.744  10.235
   29        2.212   6.274   1.742  10.228
   30        2.213   6.277   1.744  10.233
   31        2.212   6.273   1.744  10.230
   32        2.212   6.274   1.743  10.229
   33        2.213   6.277   1.743  10.234
   34        2.212   6.273   1.744  10.229
   35        2.213   6.277   1.744  10.234
   36        2.214   6.278   1.747  10.239
   37        2.214   6.277   1.744  10.235
   38        2.214   6.277   1.744  10.235
   39        2.214   6.278   1.746  10.238
   40        2.212   6.272   1.743  10.227
   41        2.212   6.269   1.750  10.231
   42        2.212   6.272   1.741  10.225
   43        2.212   6.269   1.749  10.230
   44        2.210   6.269   1.740  10.220
   45        2.224   6.280   1.820  10.324
   46        2.214   6.279   1.757  10.250
   47        2.210   6.269   1.740  10.219
   48        2.212   6.271   1.745  10.227
   49        2.211   6.270   1.741  10.223
   50        2.212   6.272   1.744  10.228
   51        2.212   6.272   1.743  10.227
   52        2.238   6.295   1.897  10.430
   53        2.250   6.301   1.977  10.528
   54        2.217   6.287   1.769  10.273
   55        1.561   3.453   0.000   5.014
   56        1.561   3.453   0.000   5.013
   57        1.561   3.453   0.000   5.013
   58        1.561   3.453   0.000   5.014
   59        1.561   3.455   0.000   5.016
   60        1.561   3.452   0.000   5.013
   61        1.561   3.455   0.000   5.016
   62        1.561   3.452   0.000   5.013
   63        1.562   3.456   0.000   5.018
   64        1.562   3.455   0.000   5.017
   65        1.561   3.453   0.000   5.014
   66        1.562   3.456   0.000   5.017
   67        1.561   3.455   0.000   5.016
   68        1.561   3.453   0.000   5.014
   69        1.561   3.454   0.000   5.015
   70        1.561   3.454   0.000   5.015
   71        1.561   3.453   0.000   5.014
   72        1.561   3.455   0.000   5.016
   73        1.561   3.454   0.000   5.015
   74        1.561   3.454   0.000   5.015
   75        1.561   3.453   0.000   5.013
   76        1.561   3.452   0.000   5.013
   77        1.561   3.449   0.000   5.010
   78        1.561   3.452   0.000   5.013
   79        1.561   3.453   0.000   5.013
   80        1.561   3.449   0.000   5.010
   81        1.561   3.453   0.000   5.013
   82        1.561   3.453   0.000   5.013
   83        1.561   3.454   0.000   5.015
   84        1.560   3.449   0.000   5.009
   85        1.560   3.449   0.000   5.009
   86        1.561   3.454   0.000   5.015
   87        1.561   3.452   0.000   5.013
   88        1.561   3.454   0.000   5.015
   89        1.561   3.454   0.000   5.015
   90        1.561   3.452   0.000   5.013
   91        1.562   3.451   0.000   5.012
   92        1.560   3.448   0.000   5.009
   93        1.561   3.455   0.000   5.016
   94        1.561   3.455   0.000   5.016
   95        1.561   3.454   0.000   5.016
   96        1.562   3.459   0.000   5.020
   97        1.562   3.454   0.000   5.016
   98        1.562   3.454   0.000   5.016
   99        1.562   3.457   0.000   5.019
  100        1.562   3.455   0.000   5.017
  101        1.566   3.472   0.000   5.038
  102        1.561   3.453   0.000   5.014
  103        1.561   3.448   0.000   5.009
  104        1.561   3.444   0.000   5.005
  105        1.561   3.449   0.000   5.010
  106        1.562   3.447   0.000   5.009
  107        1.560   3.453   0.000   5.014
  108        1.561   3.453   0.000   5.013
  109        1.560   3.453   0.000   5.014
  110        1.561   3.453   0.000   5.014
  111        1.560   3.443   0.000   5.003
  112        1.561   3.434   0.000   4.995
  113        1.561   3.434   0.000   4.996
  114        1.560   3.443   0.000   5.003
  115        1.562   3.446   0.000   5.008
  116        1.561   3.450   0.000   5.011
  117        1.562   3.446   0.000   5.007
  118        1.561   3.450   0.000   5.011
  119        1.561   3.455   0.000   5.016
  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   5.016
  123        1.565   3.464   0.000   5.028
  124        1.560   3.440   0.000   5.001
  125        1.560   3.441   0.000   5.001
  126        1.561   3.449   0.000   5.010
  127        1.561   3.450   0.000   5.011
  128        1.569   3.486   0.000   5.055
  129        1.570   3.481   0.000   5.051
  130        1.561   3.448   0.000   5.009
  131        1.561   3.449   0.000   5.010
  132        1.561   3.451   0.000   5.012
  133        1.561   3.450   0.000   5.012
  134        0.526   0.003   0.000   0.529
--------------------------------------------------
tot        237.797 594.312  56.966 889.075
 


 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   0.001   0.001
   35       -0.000  -0.000  -0.001  -0.001
   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   0.001   0.001
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.001   0.001
   44        0.000   0.000   0.002   0.003
   45        0.000   0.000   0.002   0.002
   46        0.000   0.000   0.003   0.003
   47        0.000   0.000   0.002   0.002
   48        0.000   0.000   0.003   0.003
   49        0.000   0.000   0.003   0.003
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.001   0.001
   52        0.000   0.000   0.002   0.002
   53        0.000   0.000   0.002   0.002
   54        0.000   0.000   0.004   0.004
   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  -0.004   0.026   0.022
 
 BZINTS: Fermi energy:  5.887126;********** electrons
         Band energy:***********;  BLOECHL correction: -0.124251

 total amount of memory used by VASP MPI-rank0   391463. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      21720. kBytes
   fftplans  :       3993. kBytes
   grid      :      11491. kBytes
   one-center:        279. kBytes
   wavefun   :     323980. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     7046.801
                            User time (sec):     6984.306
                          System time (sec):       62.494
                         Elapsed time (sec):     7090.852
  
                   Maximum memory used (kb):      871480.
                   Average memory used (kb):           0.
  
                          Minor page faults:       751488
                          Major page faults:           47
                 Voluntary context switches:         3049
