MD JobServer / TaskServer



 
  vasp 
  6.4.3  
  19Mar24 (build May 12 2024 01:18:22) complex                          parallel 
  Lin64 
  2024 09 12 
  17:17:43 
 
 
  (Cs2AgInCl6)4  (Fm-3m) ~ Cs2InAgCl6_mp-1096926_symmetrized.cif  (VASP)
       0
  Accurate
  Damped
   F  
       2
       2
       1
     300
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      500.00000000
      75
        2.35000000      1.44000000      1.34000000      0.99000000
   F  
        0.40000000
       1
        0.20000000
       1
   F  
   F  
   F  
   T  
  MBJ
   T  
       1
 
 
  
   
    
            0.00000000       5.19451288       5.19451288 
            5.19451288       0.00000000       5.19451288 
            5.19451288       5.19451288       0.00000000 
    
        280.32670871 
    
           -0.09625542       0.09625542       0.09625542 
            0.09625542      -0.09625542       0.09625542 
            0.09625542       0.09625542      -0.09625542 
    
   
   
           0.25000000       0.25000000       0.25000000 
           0.75000000       0.75000000       0.75000000 
           0.00000000       0.00000000       0.00000000 
           0.50000000       0.50000000       0.50000000 
           0.75609826       0.24390174       0.24390174 
           0.24390174       0.75609826       0.75609826 
           0.24390174       0.24390174       0.75609826 
           0.75609826       0.75609826       0.24390174 
           0.24390174       0.75609826       0.24390174 
           0.75609826       0.24390174       0.75609826 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
  
 
 
  
          3        3        3 
         0.00000000       0.00000000       0.00000000 
         0.33333333       0.00000000       0.00000000 
         0.00000000       0.33333333       0.00000000 
         0.00000000       0.00000000       0.33333333 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
          0.33333333       0.00000000       0.00000000 
          0.33333333       0.33333333       0.00000000 
         -0.33333333       0.33333333       0.00000000 
  
  
          0.03703704 
          0.29629630 
          0.22222222 
          0.44444444 
  
 
 
  
   (Cs2AgInCl6)4  (Fm-3m) ~ Cs2InAgCl6_mp-1
    F  
  
  
   accura
       500.00000000
       449.70400000
         0.00001000
       53
       10
      128
       -1
       -1
        84.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     F  
          0.00000000      0.00000000      0.00000000      0.00000000
      -100
         2
     F  
   
   
         0
         2
         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  
   
   
       300
        -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
     F  
   
  
  
       54
       54
       54
      108
      108
      108
    F  
  
  
        0
       -1
        0
        2
         0.00000000
        -0.02000000
        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
      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
  
  
       64
        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
  
   MBJ
   1
        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
         1.00000000
         1.00000000
        1
        1
        1
    F  
    F  
    F  
        0
        0
    F  
         0.00000000
         0.00000000
        0
  
  
    F  
       -1
    F  
        -0.84910000
         1.39626340
         0.00000000
         0.12340000
         1.00000000
         6.30000000
         0.00930000
  
  
        0
        16.81960252
         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  
         0.01000000
       15
       -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       5.19451288       5.19451288 
           5.19451288       0.00000000       5.19451288 
           5.19451288       5.19451288       0.00000000 
   
       280.32670871 
   
          -0.09625542       0.09625542       0.09625542 
           0.09625542      -0.09625542       0.09625542 
           0.09625542       0.09625542      -0.09625542 
   
  
  
          0.25000000       0.25000000       0.25000000 
          0.75000000       0.75000000       0.75000000 
          0.00000000       0.00000000       0.00000000 
          0.50000000       0.50000000       0.50000000 
          0.75609826       0.24390174       0.24390174 
          0.24390174       0.75609826       0.75609826 
          0.24390174       0.24390174       0.75609826 
          0.75609826       0.75609826       0.24390174 
          0.24390174       0.75609826       0.24390174 
          0.75609826       0.24390174       0.75609826 
  
 
 
  
         1.00000000 
       1.61    1.62
   
        218.27460992 
      -4615.04387422 
      -1635.33008905 
      69601.51194358 
       5102.76076097 
      -3485.51647609 
         -0.01853966 
    -782413.25654496 
       6183.78950611 
    -711042.82870341 
    -711042.81016375 
    -711042.82252352 
   
  
  
       1.83    1.84
   
    -713065.89375616 
    -713065.89822278 
    -713065.89524503 
   
  
  
       2.03    2.04
   
    -713176.35266465 
    -713176.34462860 
    -713176.34998597 
   
  
  
       2.32    2.33
   
    -713204.43461604 
    -713204.43508587 
    -713204.43477265 
   
  
  
       2.82    2.83
   
    -713212.28849639 
    -713212.29444405 
    -713212.29047894 
   
  
  
         1.22418671 
       1.19    1.19
   
       6152.89604494 
       6152.88516660 
       6152.89241883 
   
  
  
                NaN