vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2023 08 09 
  23:58:22 
 
 
  iso-propyl-O-Al-O-100%SI + CH4 left
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
     180
       2
       2
        0.00001000
       -0.02000000
     800
       2
       1
      400.00000000
        1.11000000      0.73000000      1.18000000      0.77000000      0.32000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           12.47140000       0.00000000       0.00000000 
           -3.04885115      19.22970392       0.00000000 
            0.00000000       0.00000000      32.72700000 
    
       7848.63264950 
    
            0.08018346       0.01271301       0.00000000 
            0.00000000       0.05200288       0.00000000 
            0.00000000       0.00000000       0.03055581 
    
   
   
           0.35320332       0.01336828       0.32985907 
           0.04070332       0.95086828       0.32985907 
           0.91570332       0.82586828       0.24631215 
           0.22820332       0.88836828       0.24631215 
           0.19695332       0.98211828       0.28808561 
           0.10320332       0.76336828       0.32985907 
           0.07195332       0.85711828       0.20453869 
           0.79070332       0.70086828       0.32985907 
           0.66570332       0.57586828       0.24631215 
           0.97820332       0.63836828       0.24631215 
           0.94695332       0.73211828       0.28808561 
           0.85320332       0.51336828       0.32985907 
           0.82195332       0.60711828       0.20453869 
           0.54070332       0.45086828       0.32985907 
           0.41570332       0.32586828       0.24631215 
           0.72820332       0.38836828       0.24631215 
           0.69695332       0.48211828       0.28808561 
           0.60320332       0.26336828       0.32985907 
           0.57195332       0.35711828       0.20453869 
           0.29070332       0.20086828       0.32985907 
           0.16570332       0.07586828       0.24631215 
           0.47820332       0.13836828       0.24631215 
           0.44695332       0.23211828       0.28808561 
           0.32195332       0.10711828       0.20453869 
           0.54070332       0.95086828       0.24631215 
           0.50945332       0.04461828       0.28808561 
           0.85320332       0.01336828       0.24631215 
           0.72820332       0.88836828       0.32985907 
           0.69695332       0.98211828       0.20453869 
           0.41570332       0.82586828       0.32985907 
           0.38445332       0.91961828       0.20453869 
           0.29070332       0.70086828       0.24631215 
           0.25945332       0.79461828       0.28808561 
           0.60320332       0.76336828       0.24631215 
           0.57195332       0.85711828       0.28808561 
           0.47820332       0.63836828       0.32985907 
           0.44695332       0.73211828       0.20453869 
           0.16570332       0.57586828       0.32985907 
           0.13445332       0.66961828       0.20453869 
           0.04070332       0.45086828       0.24631215 
           0.00945332       0.54461828       0.28808561 
           0.35320332       0.51336828       0.24631215 
           0.32195332       0.60711828       0.28808561 
           0.22820332       0.38836828       0.32985907 
           0.19695332       0.48211828       0.20453869 
           0.91570332       0.32586828       0.32985907 
           0.88445332       0.41961828       0.20453869 
           0.79070332       0.20086828       0.24631215 
           0.75945332       0.29461828       0.28808561 
           0.10320332       0.26336828       0.24631215 
           0.07195332       0.35711828       0.28808561 
           0.97820332       0.13836828       0.32985907 
           0.94695332       0.23211828       0.20453869 
           0.66570332       0.07586828       0.32985907 
           0.63445332       0.16961828       0.20453869 
           0.82195332       0.10711828       0.28808561 
           0.00945332       0.04461828       0.20453869 
           0.88445332       0.91961828       0.28808561 
           0.75945332       0.79461828       0.20453869 
           0.63445332       0.66961828       0.28808561 
           0.50945332       0.54461828       0.20453869 
           0.38445332       0.41961828       0.28808561 
           0.25945332       0.29461828       0.20453869 
           0.13445332       0.16961828       0.28808561 
           0.74443935       0.85469896       0.36977756 
           0.84650020       0.98227502       0.36977756 
           0.74443935       0.10469896       0.36977756 
           0.84650020       0.23227502       0.36977756 
           0.94856105       0.13021417       0.36977756 
           0.74443935       0.35469896       0.36977756 
           0.84650020       0.48227502       0.36977756 
           0.94856105       0.38021417       0.36977756 
           0.74443935       0.60469896       0.36977756 
           0.84650020       0.73227502       0.36977756 
           0.94856105       0.63021417       0.36977756 
           0.94856105       0.88021417       0.36977756 
           0.41110602       0.68803229       0.36977756 
           0.51316687       0.81560835       0.36977756 
           0.61522771       0.71354750       0.36977756 
           0.41110602       0.93803229       0.36977756 
           0.51316687       0.06560835       0.36977756 
           0.61522771       0.96354750       0.36977756 
           0.41110602       0.18803229       0.36977756 
           0.51316687       0.31560835       0.36977756 
           0.61522771       0.21354750       0.36977756 
           0.41110602       0.43803229       0.36977756 
           0.51316687       0.56560835       0.36977756 
           0.61522771       0.46354750       0.36977756 
           0.07777269       0.27136563       0.36977756 
           0.17983353       0.39894168       0.36977756 
           0.07777269       0.52136563       0.36977756 
           0.17983353       0.64894168       0.36977756 
           0.28189438       0.54688084       0.36977756 
           0.07777269       0.77136563       0.36977756 
           0.17983353       0.89894168       0.36977756 
           0.28189438       0.79688084       0.36977756 
           0.07777269       0.02136563       0.36977756 
           0.17983353       0.14894168       0.36977756 
           0.28189438       0.04688084       0.36977756 
           0.28189438       0.29688084       0.36977756 
           0.48481945       0.42429690       0.44107772 
           0.84650020       0.15572938       0.41072732 
           0.84650020       0.40572938       0.41072732 
           0.84650020       0.65572938       0.41072732 
           0.84650020       0.90572938       0.41072732 
           0.51316687       0.73906272       0.41072732 
           0.62427798       0.87795160       0.39564014 
           0.51316687       0.98906272       0.41072732 
           0.62427798       0.12795160       0.39564014 
           0.51316687       0.23906272       0.41072732 
           0.62427798       0.37795160       0.39564014 
           0.53273182       0.49044298       0.38825941 
           0.62427798       0.62795160       0.39564014 
           0.17983353       0.32239605       0.41072732 
           0.29094465       0.46128494       0.39564014 
           0.17983353       0.57239605       0.41072732 
           0.29094465       0.71128494       0.39564014 
           0.17983353       0.82239605       0.41072732 
           0.29094465       0.96128494       0.39564014 
           0.17983353       0.07239605       0.41072732 
           0.29094465       0.21128494       0.39564014 
           0.95761131       0.04461827       0.39564014 
           0.95761131       0.29461827       0.39564014 
           0.95761131       0.54461827       0.39564014 
           0.95761131       0.79461827       0.39564014 
           0.64648915       0.47928977       0.68844306 
           0.34938262       0.49171923       0.48993714 
           0.43849925       0.48586564       0.45858474 
           0.49059567       0.47030656       0.49970432 
           0.58091285       0.51029751       0.68912953 
           0.61586834       0.42652119       0.69857776 
           0.67749778       0.47786248       0.65736046 
           0.30479641       0.43999219       0.49623731 
           0.29433638       0.52480964       0.47813403 
           0.38667889       0.51400482       0.51814084 
           0.47483657       0.53587005       0.44579181 
           0.36550336       0.46289640       0.44212088 
           0.71168331       0.50248375       0.70870459 
           0.52082689       0.51939356       0.51483345 
           0.42884792       0.44011419       0.51895181 
           0.55675115       0.44176709       0.49510547 
   
  
  
           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 
         103 
         104 
         105 
         106 
         107 
         108 
         109 
         110 
         111 
         112 
         113 
         114 
         115 
         116 
         117 
         118 
         119 
         120 
         121 
         122 
         123 
         124 
         125 
         126 
         127 
         128 
         129 
         130 
         131 
         132 
         133 
         134 
         135 
         136 
         137 
         138 
         139 
         140 
         141 
  
 
 
  
          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 
  
 
 
  
   iso-propyl-O-Al-O-100%SI + CH4 left
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       11
      360
       -1
       -1
       578.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -0.00050000     -0.00050000     -0.00050000     -0.00050000
      -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      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  
   
   
       180
        -5
         2
        400.00000000
    
      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
       96
      160
      128
      192
      320
    F  
  
  
      800
        2
        0
        2
         0.00000000
        -0.02000000
        1
         0.50000000
        -3.00000000
         1.00000000
  
  
         0.00010000
         0.00010000
        1
      800
      256
        16.00000000
  
  
        2
         0.00001000
  
  
        0
         1.11000000      0.73000000      1.18000000      0.77000000      0.32000000
      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
  
  
        1
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        28.08500000     16.00000000     26.98100000     12.01100000      1.00000000
         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  
        -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
        33.39843681
         1.00000000
  
  
    F  
    F  
    F  
    F  
        0
         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
      180
        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
  
  
    F  
  
 
 
       141 
         5 
  
   ion
   element
   atomtype
   
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    Al   3
    Al   3
    Al   3
    Al   3
    Al   3
    Al   3
    Al   3
    Al   3
    Al   3
    Al   3
    Al   3
    Al   3
    Al   3
    Al   3
    Al   3
    Al   3
    Al   3
    Al   3
    Al   3
    Al   3
    Al   3
    Al   3
    Al   3
    Al   3
    C    4
    C    4
    C    4
    C    4
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      64Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
      37O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
      24Al     26.98100000      3.00000000  PAW_PBE Al 04Jan2001                  
       4C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
      12H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
          12.47140000       0.00000000       0.00000000 
          -3.04885115      19.22970392       0.00000000 
           0.00000000       0.00000000      32.72700000 
   
      7848.63264950 
   
           0.08018346       0.01271301       0.00000000 
           0.00000000       0.05200288       0.00000000 
           0.00000000       0.00000000       0.03055581 
   
  
  
          0.35320332       0.01336828       0.32985907 
          0.04070332       0.95086828       0.32985907 
          0.91570332       0.82586828       0.24631215 
          0.22820332       0.88836828       0.24631215 
          0.19695332       0.98211828       0.28808561 
          0.10320332       0.76336828       0.32985907 
          0.07195332       0.85711828       0.20453869 
          0.79070332       0.70086828       0.32985907 
          0.66570332       0.57586828       0.24631215 
          0.97820332       0.63836828       0.24631215 
          0.94695332       0.73211828       0.28808561 
          0.85320332       0.51336828       0.32985907 
          0.82195332       0.60711828       0.20453869 
          0.54070332       0.45086828       0.32985907 
          0.41570332       0.32586828       0.24631215 
          0.72820332       0.38836828       0.24631215 
          0.69695332       0.48211828       0.28808561 
          0.60320332       0.26336828       0.32985907 
          0.57195332       0.35711828       0.20453869 
          0.29070332       0.20086828       0.32985907 
          0.16570332       0.07586828       0.24631215 
          0.47820332       0.13836828       0.24631215 
          0.44695332       0.23211828       0.28808561 
          0.32195332       0.10711828       0.20453869 
          0.54070332       0.95086828       0.24631215 
          0.50945332       0.04461828       0.28808561 
          0.85320332       0.01336828       0.24631215 
          0.72820332       0.88836828       0.32985907 
          0.69695332       0.98211828       0.20453869 
          0.41570332       0.82586828       0.32985907 
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