MD JobServer / TaskServer



 
  vasp 
  6.3.1  
  04May22 (build Jun 24 2022 14:24:36) complex                          parallel 
  Lin64 
  2022 12 29 
  16:46:07 
 
 
  (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
        0.01000000
       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 
  
 
 
  
          6        6        6 
         0.00000000       0.00000000       0.00000000 
         0.16666667       0.00000000       0.00000000 
         0.00000000       0.16666667       0.00000000 
         0.00000000       0.00000000       0.16666667 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
          0.16666667       0.00000000       0.00000000 
          0.33333333       0.00000000       0.00000000 
          0.50000000       0.00000000       0.00000000 
          0.16666667       0.16666667       0.00000000 
          0.33333333       0.16666667       0.00000000 
          0.50000000       0.16666667       0.00000000 
         -0.33333333       0.16666667       0.00000000 
         -0.16666667       0.16666667       0.00000000 
          0.33333333       0.33333333       0.00000000 
          0.50000000       0.33333333       0.00000000 
         -0.33333333       0.33333333       0.00000000 
          0.50000000       0.50000000       0.00000000 
          0.50000000       0.33333333       0.16666667 
         -0.33333333       0.33333333       0.16666667 
         -0.33333333       0.50000000       0.16666667 
  
  
          0.00462963 
          0.03703704 
          0.03703704 
          0.01851852 
          0.02777778 
          0.11111111 
          0.11111111 
          0.11111111 
          0.05555556 
          0.02777778 
          0.11111111 
          0.05555556 
          0.01388889 
          0.11111111 
          0.11111111 
          0.05555556 
  
 
 
  
   (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
          0.01000000
          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 
      17.78   17.93
   
        211.77746808 
      -4563.71516339 
      -1719.04239042 
        -89.24281556 
      10823.73247342 
      -9101.74507745 
         -0.00025353 
       1713.46819459 
       6183.78950611 
       3459.02194184 
       3459.02219538 
       3459.02206861 
   
  
  
      23.66   23.78
   
       2870.47251600 
       2870.47315313 
       2870.47283456 
   
  
  
      23.16   23.30
   
       2788.27554841 
       2788.27610627 
       2788.27582734 
   
  
  
      23.72   23.86
   
       2775.98743632 
       2775.98783691 
       2775.98763661 
   
  
  
      25.19   25.27
   
       2774.87167823 
       2774.87209252 
       2774.87188537 
   
  
  
         2.00000000 
      16.43   16.50
   
       6133.91624816 
       6133.91677012 
       6133.91650914 
   
  
  
         1.00000000 
      16.52   16.57
   
      24071.75731643 
      24071.75787267 
      24071.75759455 
   
  
  
         1.73587374 
      16.34   16.39
   
     418584.85734165 
     418584.85790715 
     418584.85762440 
   
  
  
         2.00000000