MD JobServer / TaskServer



 
  vasp 
  6.3.1  
  04May22 (build Jun 24 2022 14:24:36) complex                          parallel 
  Lin64 
  2022 12 29 
  14:34:20 
 
 
  (Cs2AgInCl6)4  (Fm-3m) ~ Cs2InAgCl6_mp-1096926_symmetrized.cif  (VASP)
       0
  Normal
  Damped
   F  
       2
       1
       1
    1000
       2
      -1
        0.00001000
       0
       0
      500.00000000
     150
    3000
        2.35000000      1.44000000      1.34000000      0.99000000
   F  
        0.40000000
       0
        0.05000000
       1
   F  
   F  
   T  
   F  
   T  
        0.10000000
       1
  MBJ
   T  
 
 
  
   
    
            0.00000000       5.24709971       5.24709971 
            5.24709971       0.00000000       5.24709971 
            5.24709971       5.24709971       0.00000000 
    
        288.92687946 
    
           -0.09529074       0.09529074       0.09529074 
            0.09529074      -0.09529074       0.09529074 
            0.09529074       0.09529074      -0.09529074 
    
   
   
           0.25000000       0.25000000       0.25000000 
           0.75000000       0.75000000       0.75000000 
           0.00000000       0.00000000       0.00000000 
           0.50000000       0.50000000       0.50000000 
           0.75747178       0.24252822       0.24252822 
           0.24252822       0.75747178       0.75747178 
           0.24252822       0.24252822       0.75747178 
           0.75747178       0.75747178       0.24252822 
           0.24252822       0.75747178       0.24252822 
           0.75747178       0.24252822       0.75747178 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
  
 
 
  
          5        5        5 
         0.00000000       0.00000000       0.00000000 
         0.20000000       0.00000000       0.00000000 
         0.00000000       0.20000000       0.00000000 
         0.00000000       0.00000000       0.20000000 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
          0.20000000       0.00000000       0.00000000 
          0.40000000       0.00000000       0.00000000 
          0.20000000       0.20000000       0.00000000 
          0.40000000       0.20000000       0.00000000 
         -0.40000000       0.20000000       0.00000000 
         -0.20000000       0.20000000       0.00000000 
          0.40000000       0.40000000       0.00000000 
         -0.40000000       0.40000000       0.00000000 
         -0.40000000       0.40000000       0.20000000 
  
  
          0.00800000 
          0.06400000 
          0.06400000 
          0.04800000 
          0.19200000 
          0.19200000 
          0.09600000 
          0.04800000 
          0.09600000 
          0.19200000 
  
 
 
  
   (Cs2AgInCl6)4  (Fm-3m) ~ Cs2InAgCl6_mp-1
    F  
  
  
   normal
       500.00000000
       449.70400000
         0.00001000
       53
       10
      150
       -1
       -1
        84.00000000
        0
        0
        0
        0
         0.00000000
   
         0
          0.05000000
          0.50000000
     T  
     T  
   
   
     F  
          0.00000000      0.00000000      0.00000000      0.00000000
      -100
         2
     F  
   
   
         0
         1
         1
   
   
         2
     F  
          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  
   
   
     T  
     F  
   
   
      1000
        -5
         2
        500.00000000
    
      T  
      F  
           0.00000000
           0.00000002
           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
   
  
  
       42
       42
       42
       84
       84
       84
    F  
  
  
        0
       -1
        0
        0
         0.00000000
         0.00010000
        0
         0.50000000
        -3.00000000
         1.00000000
  
  
         0.00010000
         0.00010000
        1
        1
      256
        10.00000000
  
  
        2
         0.00001000
  
  
        0
         2.35000000      1.44000000      1.34000000      0.99000000
     3000
        10.00000000
       -10.00000000
         0.00000000
  
  
        1
    F  
    F  
    F  
    F  
    F  
    F  
    F  
    T  
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
  
  
        1
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
       132.90000000    114.82000000    107.86800000     35.45300000
         0.00000000      0.00000000      0.00000000      0.00000000
         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  
        -0.84910000
         0.12340000
         1.00000000
         0.00000000
  
  
        0
        17.33561277
         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  
    F  
    F  
    F  
    T  
        0
       -1     0     0     0
    F  
    F  
    F  
    F  
    F  
    F  
        2
    F  
    F  
    F  
    F  
    F  
    F  
        -2.00000000
        -2.00000000
        -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  
  
 
 
        10 
         4 
  
   ion
   element
   atomtype
   
    Cs   1
    Cs   1
    In   2
    Ag   3
    Cl   4
    Cl   4
    Cl   4
    Cl   4
    Cl   4
    Cl   4
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       2Cs    132.90000000      9.00000000  PAW_PBE Cs_sv 08Apr2002               
       1In    114.82000000     13.00000000  PAW_PBE In_d 06Sep2000                
       1Ag    107.86800000     11.00000000  PAW_PBE Ag 02Apr2005                  
       6Cl     35.45300000      7.00000000  PAW_PBE Cl 06Sep2000                  
   
  
 
 
  
   
           0.00000000       5.24709971       5.24709971 
           5.24709971       0.00000000       5.24709971 
           5.24709971       5.24709971       0.00000000 
   
       288.92687946 
   
          -0.09529074       0.09529074       0.09529074 
           0.09529074      -0.09529074       0.09529074 
           0.09529074       0.09529074      -0.09529074 
   
  
  
          0.25000000       0.25000000       0.25000000 
          0.75000000       0.75000000       0.75000000 
          0.00000000       0.00000000       0.00000000 
          0.50000000       0.50000000       0.50000000 
          0.75747178       0.24252822       0.24252822 
          0.24252822       0.75747178       0.75747178 
          0.24252822       0.24252822       0.75747178 
          0.75747178       0.75747178       0.24252822 
          0.24252822       0.75747178       0.24252822 
          0.75747178       0.24252822       0.75747178 
  
 
 
  
         1.00000000 
      11.46   11.50
   
        211.77746808 
      -4563.71516339 
      -1719.07002652 
        -89.24281556 
      10824.37132980 
      -9102.37505576 
         -0.00668126 
       1705.15393908 
       6183.78950611 
       3450.68250058 
       3450.68918184 
       3450.68584121 
   
  
  
      14.55   14.60
   
       2868.64635775 
       2868.65755886 
       2868.65195830 
   
  
  
      14.60   14.66
   
       2787.96199655 
       2787.97163219 
       2787.96681437 
   
  
  
      14.87   14.92
   
       2775.93463973 
       2775.94522817 
       2775.93993395 
   
  
  
      16.14   16.20
   
       2774.83553723 
       2774.84621052 
       2774.84087387 
   
  
  
         2.00000000 
      10.69   10.72
   
      21453.24857095 
      21453.26013684 
      21453.25435389 
   
  
  
         1.55631589 
      10.77   10.80
   
      65759.13211252 
      65759.14504949 
      65759.13858100 
   
  
  
         1.99370425 
      10.69   10.78
   
    **************** 
    **************** 
    **************** 
   
  
  
         2.00000000