MD JobServer / TaskServer



 
  vasp 
  6.3.1  
  04May22 (build Jun 24 2022 14:24:36) complex                          parallel 
  Lin64 
  2022 12 29 
  14:48:32 
 
 
  (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 
  
 
 
  
          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
          0.01000000
          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 
      11.31   11.35
   
        211.77746808 
      -4563.71516339 
      -1719.07002652 
        -89.24281556 
      10824.37132980 
      -9102.37505576 
         -0.00014326 
       1702.94462237 
       6183.78950611 
       3448.47972186 
       3448.47986512 
       3448.47979349 
   
  
  
      14.40   14.52
   
       2869.16734890 
       2869.16789844 
       2869.16762367 
   
  
  
      14.21   14.32
   
       2787.93717801 
       2787.93807580 
       2787.93762690 
   
  
  
      14.49   14.57
   
       2775.94249962 
       2775.94284730 
       2775.94267346 
   
  
  
      15.47   15.52
   
       2774.84146177 
       2774.84186674 
       2774.84166426 
   
  
  
         2.00000000 
      10.42   10.45
   
      13360.64084686 
      13360.64105187 
      13360.64094937 
   
  
  
         1.00000000 
      10.45   10.48
   
      19831.17245398 
      19831.17312462 
      19831.17278930 
   
  
  
         1.69849225 
      10.48   10.52
   
    **************** 
    **************** 
    **************** 
   
  
  
         2.00000000