vasp 
  6.4.1  
  05Apr23 (build Apr 16 2023 21:42:41) complex                          parallel 
  Lin64 
  2024 10 26 
  13:50:41 
 
 
  ~ Layer_conf3_M_B
       0
  Normal
  Fast (Davidson and RMM-DIIS)
   T  
       1
       2
       1
      60
       2
       2
        0.00001000
       -0.02000000
     100
       2
       1
      520.00000000
        1.02000000      1.30000000      1.46000000      0.99000000      0.73000000
   F  
       0
        0.05000000
       1
   F  
   F  
   F  
       1
      12
 
 
  
   
    
           11.33530000       0.00000000       0.00000000 
            0.00000000      12.18270000       0.00000000 
            0.00000000       0.00000000      32.51340000 
    
       4489.92364467 
    
            0.08821999       0.00000000       0.00000000 
            0.00000000       0.08208361       0.00000000 
            0.00000000       0.00000000       0.03075655 
    
   
   
           0.46667000       0.12500000       0.00000000 
           0.21667000       0.00000000       0.00000000 
           0.46667000       0.12500000       0.09655000 
           0.21667000       0.00000000       0.09655000 
           0.96667000       0.12500000       0.00000000 
           0.71667000       0.00000000       0.00000000 
           0.96667000       0.12500000       0.09655000 
           0.71667000       0.00000000       0.09655000 
           0.46667000       0.37500000       0.00000000 
           0.21667000       0.25000000       0.00000000 
           0.46667000       0.37500000       0.09655000 
           0.21667000       0.25000000       0.09655000 
           0.96667000       0.37500000       0.00000000 
           0.71667000       0.25000000       0.00000000 
           0.96667000       0.37500000       0.09655000 
           0.71667000       0.25000000       0.09655000 
           0.46667000       0.62500000       0.00000000 
           0.21667000       0.50000000       0.00000000 
           0.46667000       0.62500000       0.09655000 
           0.21667000       0.50000000       0.09655000 
           0.96667000       0.62500000       0.00000000 
           0.71667000       0.50000000       0.00000000 
           0.96667000       0.62500000       0.09655000 
           0.71667000       0.50000000       0.09655000 
           0.46667000       0.87500000       0.00000000 
           0.21667000       0.75000000       0.00000000 
           0.46667000       0.87500000       0.09655000 
           0.21667000       0.75000000       0.09655000 
           0.96667000       0.87500000       0.00000000 
           0.71667000       0.75000000       0.00000000 
           0.96667000       0.87500000       0.09655000 
           0.71667000       0.75000000       0.09655000 
           0.13334000       0.12500000       0.04827000 
           0.38334000       0.00000000       0.04827000 
           0.63334000       0.12500000       0.04827000 
           0.88334000       0.00000000       0.04827000 
           0.13334000       0.37500000       0.04827000 
           0.38334000       0.25000000       0.04827000 
           0.63334000       0.37500000       0.04827000 
           0.88334000       0.25000000       0.04827000 
           0.13334000       0.62500000       0.04827000 
           0.38334000       0.50000000       0.04827000 
           0.63334000       0.62500000       0.04827000 
           0.88334000       0.50000000       0.04827000 
           0.13334000       0.87500000       0.04827000 
           0.38334000       0.75000000       0.04827000 
           0.63334000       0.87500000       0.04827000 
           0.88334000       0.75000000       0.04827000 
           0.25100000       0.11264000       0.24509000 
           0.08434000       0.27931000       0.32283000 
           0.58434000       0.11264000       0.24509000 
           0.41767000       0.27931000       0.32282000 
           0.91767000       0.11264000       0.24509000 
           0.75100000       0.27931000       0.32283000 
           0.25100000       0.44597000       0.24509000 
           0.08434000       0.61264000       0.32282000 
           0.58434000       0.44597000       0.24509000 
           0.41767000       0.61264000       0.32282000 
           0.91767000       0.44597000       0.24509000 
           0.75100000       0.61264000       0.32282000 
           0.25100000       0.77931000       0.24509000 
           0.08434000       0.94597000       0.32283000 
           0.58434000       0.77931000       0.24509000 
           0.41767000       0.94597000       0.32282000 
           0.91767000       0.77931000       0.24509000 
           0.75100000       0.94597000       0.32283000 
           0.08435000       0.28212000       0.18583000 
           0.25100000       0.11264000       0.36497000 
           0.41768000       0.28212000       0.18583000 
           0.58434000       0.11264000       0.36497000 
           0.75101000       0.28212000       0.18583000 
           0.91767000       0.11264000       0.36497000 
           0.08435000       0.61545000       0.18583000 
           0.25100000       0.44597000       0.36497000 
           0.41768000       0.61545000       0.18584000 
           0.58434000       0.44597000       0.36497000 
           0.75101000       0.61545000       0.18583000 
           0.91767000       0.44597000       0.36497000 
           0.08435000       0.94878000       0.18583000 
           0.25100000       0.77931000       0.36497000 
           0.41768000       0.94878000       0.18583000 
           0.58434000       0.77931000       0.36497000 
           0.75101000       0.94878000       0.18583000 
           0.91767000       0.77931000       0.36497000 
           0.25099000       0.27932000       0.28398000 
           0.08435000       0.11264000       0.28398000 
           0.58435000       0.27932000       0.28398000 
           0.41767000       0.11264000       0.28398000 
           0.91767000       0.27932000       0.28398000 
           0.75099000       0.11264000       0.28398000 
           0.25099000       0.61264000       0.28398000 
           0.08435000       0.44596000       0.28398000 
           0.58435000       0.61264000       0.28398000 
           0.41767000       0.44596000       0.28398000 
           0.91767000       0.61264000       0.28398000 
           0.75099000       0.44596000       0.28398000 
           0.25099000       0.94596000       0.28398000 
           0.08435000       0.77932000       0.28398000 
           0.58435000       0.94596000       0.28398000 
           0.41767000       0.77932000       0.28398000 
           0.91767000       0.94596000       0.28398000 
           0.75099000       0.77932000       0.28398000 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
          16 
          17 
          18 
          19 
          20 
          21 
          22 
          23 
          24 
          25 
          26 
          27 
          28 
          29 
          30 
          31 
          32 
          33 
          34 
          35 
          36 
          37 
          38 
          39 
          40 
          41 
          42 
          43 
          44 
          45 
          46 
          47 
          48 
          49 
          50 
          51 
          52 
          53 
          54 
          55 
          56 
          57 
          58 
          59 
          60 
          61 
          62 
          63 
          64 
          65 
          66 
          67 
          68 
          69 
          70 
          71 
          72 
          73 
          74 
          75 
          76 
          77 
          78 
          79 
          80 
          81 
          82 
          83 
          84 
          85 
          86 
          87 
          88 
          89 
          90 
          91 
          92 
          93 
          94 
          95 
          96 
          97 
          98 
          99 
         100 
         101 
         102 
  
 
 
  
          3        3        1 
         0.00000000       0.00000000       0.00000000 
         0.33333333       0.00000000       0.00000000 
         0.00000000       0.33333333       0.00000000 
         0.00000000       0.00000000       1.00000000 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
          0.33333333       0.00000000       0.00000000 
          0.00000000       0.33333333       0.00000000 
          0.33333333       0.33333333       0.00000000 
          0.33333333      -0.33333333       0.00000000 
  
  
          0.11111111 
          0.22222222 
          0.22222222 
          0.22222222 
          0.22222222 
  
 
 
  
   ~ Layer_conf3_M_B
    F  
  
  
   normal
       520.00000000
       605.39200000
         0.00001000
       68
       11
      384
       -1
       -1
       612.00000000
        0
        0
        0
        0
         0.00000000
   
         0
          0.05000000
          0.50000000
     T  
     T  
   
   
     F  
          0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
      -100
         2
     F  
   
   
         0
         2
         1
   
   
         1
     F  
          1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000
         -1.00000000
     F  
          0.00000000      0.00000000      1.00000000
     F  
          0.00000000      0.00000000      0.00000000
     F  
   
   
     F  
     F  
   
   
        60
        -5
         2
        520.00000000
    
      T  
      F  
           0.00100000
           0.00000001
           0.30000000
          4
           0.40000000
    
   
   
          0.40000000
          1.00000000
          0.10000000
          1.60000000
          1.00000000
    
          4
      F  
        -45
         100.00000000
          1
          1
          5
    
   
   
     F  
     F  
         0
          1.00000000
       -100.00000000   -100.00000000   -100.00000000
          0.00000000
   
  
  
       64
       70
      192
      128
      140
      384
    T  
  
  
      100
        2
        0
        2
         0.00000000
        -0.02000000
        1
         0.50000000
        -3.00000000
         1.00000000
  
  
         0.00010000
         0.00010000
        1
      100
      256
        10.00000000
  
  
        2
         0.00001000
  
  
        0
         1.02000000      1.30000000      1.46000000      0.99000000      0.73000000
      301
        10.00000000
       -10.00000000
         0.00000000
  
  
        1
    F  
    F  
    F  
    F  
    F  
    F  
    F  
    F  
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
  
  
      128
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        32.06600000     95.94000000    208.98000000     35.45300000     16.00000000
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
         1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
    T  
  
   T  
   F  
       0
   F  
       0
  
   --
        1
    F  
   
    F  
    F  
    F  
    F  
    F  
    F  
        -1.00000000
        0
        0
         0.00000000
         0.00000000
         0.00000000
         1.00000000
         1.00000000
         1.00000000
         1.00000000
        1
        1
        1
    F  
    F  
    F  
        0
        0
    F  
         0.00000000
         0.00000000
        0
  
  
    F  
        1
    F  
        -0.84910000
         0.12340000
         1.00000000
         0.00000000
  
  
        0
        26.41131556
         1.00000000
  
  
    F  
    F  
    F  
    F  
         0.10000000
        -1.00000000
         0.00200000
        -0.10000000
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
  
  
    F  
         0.00000000      0.00000000      0.00000000
    T  
    F  
    F  
    F  
    T  
        0
         0.00000000      0.00000000      0.00000000
         0.00000000      0.00000000      0.00000000
  
  
    F  
       -1
       -1
    F  
    F  
    F  
    F  
    T  
        0
       -1     0     0     0
    F  
    F  
    F  
    F  
    F  
    F  
        2
    F  
    F  
    F  
    F  
    F  
    F  
        -1.60000002
        -1.60000002
        -1.00000000
    F  
       -1
         0.00000000
        0
        0
       -1
       -1
       -1
        1
        1
        3
        4
        0
       -30.00000000
       -30.00000000
      -200.00000000
        0
        -0.10000000
    F  
    F  
    F  
    F  
    F  
    F  
    F  
        1
        1
        1
     2800
        0
       -1
       -1
         0.80000001
         1.00000000
  
  
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000
         0.00000000
         0.00000000
  
  
        1
    F  
  
  
    F  
  
 
 
       102 
         5 
  
   ion
   element
   atomtype
   
    S    1
    S    1
    S    1
    S    1
    S    1
    S    1
    S    1
    S    1
    S    1
    S    1
    S    1
    S    1
    S    1
    S    1
    S    1
    S    1
    S    1
    S    1
    S    1
    S    1
    S    1
    S    1
    S    1
    S    1
    S    1
    S    1
    S    1
    S    1
    S    1
    S    1
    S    1
    S    1
    Mo   2
    Mo   2
    Mo   2
    Mo   2
    Mo   2
    Mo   2
    Mo   2
    Mo   2
    Mo   2
    Mo   2
    Mo   2
    Mo   2
    Mo   2
    Mo   2
    Mo   2
    Mo   2
    Bi   3
    Bi   3
    Bi   3
    Bi   3
    Bi   3
    Bi   3
    Bi   3
    Bi   3
    Bi   3
    Bi   3
    Bi   3
    Bi   3
    Bi   3
    Bi   3
    Bi   3
    Bi   3
    Bi   3
    Bi   3
    Cl   4
    Cl   4
    Cl   4
    Cl   4
    Cl   4
    Cl   4
    Cl   4
    Cl   4
    Cl   4
    Cl   4
    Cl   4
    Cl   4
    Cl   4
    Cl   4
    Cl   4
    Cl   4
    Cl   4
    Cl   4
    O    5
    O    5
    O    5
    O    5
    O    5
    O    5
    O    5
    O    5
    O    5
    O    5
    O    5
    O    5
    O    5
    O    5
    O    5
    O    5
    O    5
    O    5
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      32S      32.06600000      6.00000000  PAW_PBE S 06Sep2000                   
      16Mo     95.94000000      6.00000000  PAW_PBE Mo 08Apr2002                  
      18Bi    208.98000000      5.00000000  PAW_PBE Bi 08Apr2002                  
      18Cl     35.45300000      7.00000000  PAW_PBE Cl 06Sep2000                  
      18O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
   
  
 
 
  
   
          11.33530000       0.00000000       0.00000000 
           0.00000000      12.18270000       0.00000000 
           0.00000000       0.00000000      32.51340000 
   
      4489.92364467 
   
           0.08821999       0.00000000       0.00000000 
           0.00000000       0.08208361       0.00000000 
           0.00000000       0.00000000       0.03075655 
   
  
  
          0.46667000       0.12500000       0.00000000 
          0.21667000       0.00000000       0.00000000 
          0.46667000       0.12500000       0.09655000 
          0.21667000       0.00000000       0.09655000 
          0.96667000       0.12500000       0.00000000 
          0.71667000       0.00000000       0.00000000 
          0.96667000       0.12500000       0.09655000 
          0.71667000       0.00000000       0.09655000 
          0.46667000       0.37500000       0.00000000 
          0.21667000       0.25000000       0.00000000 
          0.46667000       0.37500000       0.09655000 
          0.21667000       0.25000000       0.09655000 
          0.96667000       0.37500000       0.00000000 
          0.71667000       0.25000000       0.00000000 
          0.96667000       0.37500000       0.09655000 
          0.71667000       0.25000000       0.09655000 
          0.46667000       0.62500000       0.00000000 
          0.21667000       0.50000000       0.00000000 
          0.46667000       0.62500000       0.09655000 
          0.21667000       0.50000000       0.09655000 
          0.96667000       0.62500000       0.00000000 
          0.71667000       0.50000000       0.00000000 
          0.96667000       0.62500000       0.09655000 
          0.71667000       0.50000000       0.09655000 
          0.46667000       0.87500000       0.00000000 
          0.21667000       0.75000000       0.00000000 
          0.46667000       0.87500000       0.09655000 
          0.21667000       0.75000000       0.09655000 
          0.96667000       0.87500000       0.00000000 
          0.71667000       0.75000000       0.00000000 
          0.96667000       0.87500000       0.09655000 
          0.71667000       0.75000000       0.09655000 
          0.13334000       0.12500000       0.04827000 
          0.38334000       0.00000000       0.04827000 
          0.63334000       0.12500000       0.04827000 
          0.88334000       0.00000000       0.04827000 
          0.13334000       0.37500000       0.04827000 
          0.38334000       0.25000000       0.04827000 
          0.63334000       0.37500000       0.04827000 
          0.88334000       0.25000000       0.04827000 
          0.13334000       0.62500000       0.04827000 
          0.38334000       0.50000000       0.04827000 
          0.63334000       0.62500000       0.04827000 
          0.88334000       0.50000000       0.04827000 
          0.13334000       0.87500000       0.04827000 
          0.38334000       0.75000000       0.04827000 
          0.63334000       0.87500000       0.04827000 
          0.88334000       0.75000000       0.04827000 
          0.25100000       0.11264000       0.24509000 
          0.08434000       0.27931000       0.32283000 
          0.58434000       0.11264000       0.24509000 
          0.41767000       0.27931000       0.32282000 
          0.91767000       0.11264000       0.24509000 
          0.75100000       0.27931000       0.32283000 
          0.25100000       0.44597000       0.24509000 
          0.08434000       0.61264000       0.32282000 
          0.58434000       0.44597000       0.24509000 
          0.41767000       0.61264000       0.32282000 
          0.91767000       0.44597000       0.24509000 
          0.75100000       0.61264000       0.32282000 
          0.25100000       0.77931000       0.24509000 
          0.08434000       0.94597000       0.32283000 
          0.58434000       0.77931000       0.24509000 
          0.41767000       0.94597000       0.32282000 
          0.91767000       0.77931000       0.24509000 
          0.75100000       0.94597000       0.32283000 
          0.08435000       0.28212000       0.18583000 
          0.25100000       0.11264000       0.36497000 
          0.41768000       0.28212000       0.18583000 
          0.58434000       0.11264000       0.36497000 
          0.75101000       0.28212000       0.18583000 
          0.91767000       0.11264000       0.36497000 
          0.08435000       0.61545000       0.18583000 
          0.25100000       0.44597000       0.36497000 
          0.41768000       0.61545000       0.18584000 
          0.58434000       0.44597000       0.36497000 
          0.75101000       0.61545000       0.18583000 
          0.91767000       0.44597000       0.36497000 
          0.08435000       0.94878000       0.18583000 
          0.25100000       0.77931000       0.36497000 
          0.41768000       0.94878000       0.18583000 
          0.58434000       0.77931000       0.36497000 
          0.75101000       0.94878000       0.18583000 
          0.91767000       0.77931000       0.36497000 
          0.25099000       0.27932000       0.28398000 
          0.08435000       0.11264000       0.28398000 
          0.58435000       0.27932000       0.28398000 
          0.41767000       0.11264000       0.28398000 
          0.91767000       0.27932000       0.28398000 
          0.75099000       0.11264000       0.28398000 
          0.25099000       0.61264000       0.28398000 
          0.08435000       0.44596000       0.28398000 
          0.58435000       0.61264000       0.28398000 
          0.41767000       0.44596000       0.28398000 
          0.91767000       0.61264000       0.28398000 
          0.75099000       0.44596000       0.28398000 
          0.25099000       0.94596000       0.28398000 
          0.08435000       0.77932000       0.28398000 
          0.58435000       0.94596000       0.28398000 
          0.41767000       0.77932000       0.28398000 
          0.91767000       0.94596000       0.28398000 
          0.75099000       0.77932000       0.28398000