vasp 
  6.1.1  
  19Jun20 (build Jun 25 2020 02:42:34) complex                          parallel 
  Lin64 
  2021 06 16 
  21:13:49 
 
 
   (Ti6CO13)2  (Pm) ~ (COD
       0
   Accurate
   Normal (blocked Davidson)
   F  
       1
       2
       1
      60
       2
       2
        0.00000100
       -0.02000000
     100
       2
       1
      500.00000000
        1.45000000      0.73000000      0.77000000
   Auto
       1
        0.20000000
       1
   F  
   F  
       4
   Normal (blocked Davidson)
      60
       1
        0.00000100
       1
 
 
  
   
           6.56419000       0.00000000       0.00000000 
           0.00000000       5.94846000       0.00000000 
           0.00000000       0.00000000      23.12838000 
   
       903.08972885 
   
           0.15234172       0.00000000       0.00000000 
           0.00000000       0.16811074       0.00000000 
           0.00000000       0.00000000       0.04323692 
   
  
  
          0.50000000       0.00000000       0.37347217 
          0.50000000       0.00000000       0.64418579 
          0.50000000       0.75000000       0.50882898 
          0.50000000       0.25000000       0.50882898 
          0.00000000       0.00000000       0.50882898 
          0.00000000       0.75000000       0.35991370 
          0.00000000       0.25000000       0.35991370 
          0.00000000       0.75000000       0.65774426 
          0.00000000       0.25000000       0.65774426 
          0.50000000       0.50000000       0.37347217 
          0.50000000       0.50000000       0.64418579 
          0.00000000       0.50000000       0.50882898 
          0.50000000       0.00000000       0.45351708 
          0.80511311       0.75000000       0.50882898 
          0.80511311       0.25000000       0.50882898 
          0.19488689       0.75000000       0.50882898 
          0.19488689       0.25000000       0.50882898 
          0.50000000       0.00000000       0.56414088 
          0.00000000       0.00000000       0.31177427 
          0.00000000       0.00000000       0.59358603 
          0.31616954       0.75000000       0.35839365 
          0.31616954       0.25000000       0.35839365 
          0.68383046       0.75000000       0.35839365 
          0.68383046       0.25000000       0.35839365 
          0.31616954       0.75000000       0.65926431 
          0.31616954       0.25000000       0.65926431 
          0.68383046       0.75000000       0.65926431 
          0.68383046       0.25000000       0.65926431 
          0.00000000       0.00000000       0.42407193 
          0.00000000       0.00000000       0.70588369 
          0.50000000       0.50000000       0.45351708 
          0.50000000       0.50000000       0.56414088 
          0.00000000       0.50000000       0.31177427 
          0.00000000       0.50000000       0.59358603 
          0.00000000       0.50000000       0.42407193 
          0.00000000       0.50000000       0.70588369 
          0.48348985       0.50000000       0.22135036 
          0.49984813       0.50000000       0.79637975 
          0.48968314       0.50000000       0.27753087 
          0.50000006       0.50000000       0.74017176 
  
 
 
          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 
 
 
  
          2        2        3 
         0.00000000       0.00000000       0.00000000 
         0.50000000       0.00000000       0.00000000 
         0.00000000       0.50000000       0.00000000 
         0.00000000       0.00000000       0.33333333 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
          0.50000000       0.00000000       0.00000000 
          0.00000000       0.50000000       0.00000000 
          0.50000000       0.50000000       0.00000000 
          0.00000000       0.00000000       0.33333333 
          0.50000000       0.00000000       0.33333333 
          0.00000000       0.50000000       0.33333333 
          0.50000000       0.50000000       0.33333333 
  
  
          0.08333333 
          0.08333333 
          0.08333333 
          0.08333333 
          0.16666667 
          0.16666667 
          0.16666667 
          0.16666667 
  
 
 
  
   (Ti6CO13)2  (Pm) ~ (COD
    F  
  
  
   accura
       500.00000000
       644.87300000
         0.00000100
       38
       11
      184
       -1
       -1
       308.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00025000     -0.00025000     -0.00025000
      -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
     F  
          0.00000000      0.00000000      1.00000000
     F  
          0.00000000      0.00000000      0.00000000
     F  
   
   
     F  
     F  
   
   
        60
        -5
         2
        500.00000000
    
      T  
      F  
           0.00100000
           0.00000000
           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
   
  
  
       48
       48
      180
       96
       96
      360
    F  
  
  
      100
        2
        0
        2
         0.00000000
        -0.02000000
        1
         0.50000000
        -3.00000000
         1.00000000
  
  
         0.00010000
         0.00010000
        1
      100
      256
        16.00000000
  
  
        2
         0.00001000
  
  
        0
         1.45000000      0.73000000      0.77000000
      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
  
  
        4
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        47.88000000     16.00000000     12.01100000
         0.00000000      0.00000000      0.00000000
         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
        13.54634593
         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
       60
        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
         1.00000000
  
  
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000
         0.00000000
         0.00000000
  
  
    F  
  
 
 
        40 
         3 
  
   ion
   element
   atomtype
   
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   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
    C    3
    C    3
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      12Ti     47.88000000     12.00000000  PAW_PBE Ti_sv 26Sep2005               
      26O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       2C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
   
  
 
 
  
   
           6.56419000       0.00000000       0.00000000 
           0.00000000       5.94846000       0.00000000 
           0.00000000       0.00000000      23.12838000 
   
       903.08972885 
   
           0.15234172       0.00000000       0.00000000 
           0.00000000       0.16811074       0.00000000 
           0.00000000       0.00000000       0.04323692 
   
  
  
          0.50000000       0.00000000       0.37347217 
          0.50000000       0.00000000       0.64418579 
          0.50000000       0.75000000       0.50882898 
          0.50000000       0.25000000       0.50882898 
          0.00000000       0.00000000       0.50882898 
          0.00000000       0.75000000       0.35991370 
          0.00000000       0.25000000       0.35991370 
          0.00000000       0.75000000       0.65774426 
          0.00000000       0.25000000       0.65774426 
          0.50000000       0.50000000       0.37347217 
          0.50000000       0.50000000       0.64418579 
          0.00000000       0.50000000       0.50882898 
          0.50000000       0.00000000       0.45351708 
          0.80511311       0.75000000       0.50882898 
          0.80511311       0.25000000       0.50882898 
          0.19488689       0.75000000       0.50882898 
          0.19488689       0.25000000       0.50882898 
          0.50000000       0.00000000       0.56414088 
          0.00000000       0.00000000       0.31177427 
          0.00000000       0.00000000       0.59358603 
          0.31616954       0.75000000       0.35839365 
          0.31616954       0.25000000       0.35839365 
          0.68383046       0.75000000       0.35839365 
          0.68383046       0.25000000       0.35839365 
          0.31616954       0.75000000       0.65926431 
          0.31616954       0.25000000       0.65926431 
          0.68383046       0.75000000       0.65926431 
          0.68383046       0.25000000       0.65926431 
          0.00000000       0.00000000       0.42407193 
          0.00000000       0.00000000       0.70588369 
          0.50000000       0.50000000       0.45351708 
          0.50000000       0.50000000       0.56414088 
          0.00000000       0.50000000       0.31177427 
          0.00000000       0.50000000       0.59358603 
          0.00000000       0.50000000       0.42407193 
          0.00000000       0.50000000       0.70588369 
          0.48348985       0.50000000       0.22135036 
          0.49984813       0.50000000       0.79637975 
          0.48968314       0.50000000       0.27753087 
          0.50000006       0.50000000       0.74017176 
  
 
 
  
       6.61    6.70
       7.09    7.19
   
        558.44416207 
      99919.75141791 
    -127294.20466961 
       1483.89633100 
      24402.11278080 
     -24214.99836765 
         -0.01207916 
       -995.30773070 
      30592.57905000 
       4452.26089467 
       4452.27297383 
       4452.26492106 
   
  
  
       7.08    7.16
       7.08    7.16
   
        410.34355266 
        410.32676441 
        410.33795657 
   
  
  
       7.50    7.59
       7.50    7.59
   
       -373.06511214 
       -373.09095761 
       -373.07372730 
   
  
  
       8.68    8.76
       8.68    8.76
   
       -445.44057914 
       -445.46484907 
       -445.44866912 
   
  
  
       8.94    9.03
       9.23    9.32
   
       -452.18132935 
       -452.20562075 
       -452.18942648 
   
  
  
       8.21    8.29
       9.01    9.10
   
       -352.85975093 
       -352.84741414 
       -352.85563867 
   
  
  
       8.17    8.26
       8.95    9.04
   
       -349.52759865 
       -349.53587838 
       -349.53035856 
   
  
  
       8.32    8.40
       9.09    9.19
   
       -347.01993386 
       -347.06142030 
       -347.03376267 
   
  
  
       8.14    8.23
       8.93    9.02
   
       -346.18121336 
       -346.22623377 
       -346.19622016 
   
  
  
       8.28    8.37
       9.06    9.15
   
       -346.14431793 
       -346.18755597 
       -346.15873061 
   
  
  
       7.99    8.07
       8.78    8.87
   
       -346.16157747 
       -346.20398803 
       -346.17571432 
   
  
  
       8.24    8.33
       9.03    9.12
   
       -346.15387936 
       -346.20015176 
       -346.16930350 
   
  
  
       8.25    8.34
       9.04    9.13
   
       -346.15352269 
       -346.20093017 
       -346.16932518 
   
  
  
       8.19    8.28
       8.98    9.08
   
       -346.15343934 
       -346.20051317 
       -346.16913061 
   
  
  
       8.20    8.28
       8.99    9.08
   
       -346.15330920 
       -346.20046409 
       -346.16902750 
   
  
  
       8.10    8.19
       8.89    8.99
   
       -346.15340054 
       -346.20055149 
       -346.16911752 
   
  
  
       7.93    8.02
       8.74    8.84
   
       -346.15357422 
       -346.20064580 
       -346.16926475 
   
  
  
       7.92    8.01
       8.73    8.82
   
       -346.15377125 
       -346.20082207 
       -346.16945486 
   
  
  
       7.01    7.10
       7.82    7.92
   
       -346.15391477 
       -346.20091614 
       -346.16958189 
   
  
  
       6.83    6.92
       7.64    7.73
   
       -346.15401276 
       -346.20101921 
       -346.16968158 
   
  
  
       6.73    6.82
       7.54    7.63
   
       -346.15410801 
       -346.20113873 
       -346.16978492 
   
  
  
       6.33    6.41
       7.13    7.22
   
       -346.15416591 
       -346.20120140 
       -346.16984441 
   
  
  
       6.28    6.37
       7.08    7.17
   
       -346.15425964 
       -346.20129084 
       -346.16993671 
   
  
  
       5.96    6.05
       6.76    6.85
   
       -346.15433984 
       -346.20137244 
       -346.17001737 
   
  
  
       5.29    5.38
       6.09    6.19
   
       -346.15437431 
       -346.20140839 
       -346.17005234 
   
  
  
       5.43    5.52
       6.24    6.33
   
       -346.15439988 
       -346.20143749 
       -346.17007908 
   
  
  
       5.00    5.08
       5.79    5.88
   
       -346.15440991 
       -346.20144854 
       -346.17008945 
   
  
  
       5.03    5.12
       5.84    5.94
   
       -346.15441652 
       -346.20145597 
       -346.17009634 
   
  
  
       4.86    4.95
       5.66    5.75
   
       -346.15441851 
       -346.20145893 
       -346.17009865 
   
  
  
       4.83    4.92
       5.64    5.73
   
       -346.15441955 
       -346.20146025 
       -346.17009979 
   
  
  
       4.79    4.87
       5.27    5.35
   
        558.44416207 
      99919.75141791 
    -127453.48200165 
       1494.30166818 
      33923.72545351 
     -33700.10904159 
          0.04704001 
      -5681.41216852 
      30592.57905000 
       -346.15442006 
       -346.20146008 
       -346.17010007 
   
  
  
   
    
            6.56419000       0.00000000       0.00000000 
            0.00000000       5.94846000       0.00000000 
            0.00000000       0.00000000      23.12838000 
    
        903.08972885 
    
            0.15234172       0.00000000       0.00000000 
            0.00000000       0.16811074       0.00000000 
            0.00000000       0.00000000       0.04323692 
    
   
   
           0.50000000       0.00000000       0.37347217 
           0.50000000       0.00000000       0.64418579 
           0.50000000       0.75000000       0.50882898 
           0.50000000       0.25000000       0.50882898 
           0.00000000       0.00000000       0.50882898 
           0.00000000       0.75000000       0.35991370 
           0.00000000       0.25000000       0.35991370 
           0.00000000       0.75000000       0.65774426 
           0.00000000       0.25000000       0.65774426 
           0.50000000       0.50000000       0.37347217 
           0.50000000       0.50000000       0.64418579 
           0.00000000       0.50000000       0.50882898 
           0.50000000       0.00000000       0.45351708 
           0.80511311       0.75000000       0.50882898 
           0.80511311       0.25000000       0.50882898 
           0.19488689       0.75000000       0.50882898 
           0.19488689       0.25000000       0.50882898 
           0.50000000       0.00000000       0.56414088 
           0.00000000       0.00000000       0.31177427 
           0.00000000       0.00000000       0.59358603 
           0.31616954       0.75000000       0.35839365 
           0.31616954       0.25000000       0.35839365 
           0.68383046       0.75000000       0.35839365 
           0.68383046       0.25000000       0.35839365 
           0.31616954       0.75000000       0.65926431 
           0.31616954       0.25000000       0.65926431 
           0.68383046       0.75000000       0.65926431 
           0.68383046       0.25000000       0.65926431 
           0.00000000       0.00000000       0.42407193 
           0.00000000       0.00000000       0.70588369 
           0.50000000       0.50000000       0.45351708 
           0.50000000       0.50000000       0.56414088 
           0.00000000       0.50000000       0.31177427 
           0.00000000       0.50000000       0.59358603 
           0.00000000       0.50000000       0.42407193 
           0.00000000       0.50000000       0.70588369 
           0.48348985       0.50000000       0.22135036 
           0.49984813       0.50000000       0.79637975 
           0.48968314       0.50000000       0.27753087 
           0.50000006       0.50000000       0.74017176 
   
  
  
          0.02238470       0.00000000      -0.56355091 
          0.00034196       0.00000000       0.54962514 
          0.00004326      -0.32777764      -0.02846074 
          0.00004326       0.32777764      -0.02846074 
          0.00047412       0.00000000      -0.02677366 
         -0.01641288       0.06735796      -0.17760557 
         -0.01641288      -0.06735796      -0.17760557 
         -0.00011993       0.06637278       0.24409591 
         -0.00011993      -0.06637278       0.24409591 
          0.04547302       0.00000000      -1.44635497 
          0.00073719       0.00000000       1.43227769 
          0.00020665       0.00000000      -0.02673357 
         -0.00140491       0.00000000       0.02252111 
         -1.59744320       0.02021619      -0.00018519 
         -1.59744320      -0.02021619      -0.00018519 
          1.59747710       0.02037242       0.00005131 
          1.59747710      -0.02037242       0.00005131 
         -0.00004936       0.00000000      -0.02597104 
          0.00428840       0.00000000       0.56333991 
         -0.00004094       0.00000000       0.42809915 
         -0.35277985       0.38125987       0.40976281 
         -0.35277985      -0.38125987       0.40976281 
          0.30913858       0.33583523       0.38078635 
          0.30913858      -0.33583523       0.38078635 
         -0.32915642       0.35728680      -0.39553673 
         -0.32915642      -0.35728680      -0.39553673 
          0.32927609       0.35771458      -0.39587487 
          0.32927609      -0.35771458      -0.39587487 
          0.00225832       0.00000000      -0.42241886 
          0.00006337       0.00000000      -0.56640760 
         -0.00357091       0.00000000       0.83696598 
         -0.00002814       0.00000000      -0.84100209 
          0.01427366       0.00000000       0.48116630 
          0.00000301       0.00000000       0.42287087 
          0.00134367       0.00000000      -0.41728843 
          0.00000505       0.00000000      -0.48496840 
          0.31453479       0.00000000      10.72406971 
          0.00965670       0.00000000     -10.72396233 
         -0.28137419       0.00000000     -11.54514540 
         -0.00962166       0.00000000      11.55557481 
  
  
          0.75544681       0.00000000      -0.83432595 
          0.00000000     -10.77774452       0.00000000 
         -0.83432635       0.00000000     -43.90154917 
  
  
      -346.15442006 
      -346.20146008 
      -346.17010007 
  
    250.14  253.02
 
 
  
       7.12    7.21
       7.91    8.00
   
        558.44416207 
     102554.21531074 
    -127865.83807065 
       1503.73734573 
      33923.72290617 
     -33700.10668733 
         -0.09101423 
      -6064.09582465 
      30592.57905000 
       1502.56717786 
       1502.65819209 
       1502.59751593 
   
  
  
       8.05    8.13
       8.83    8.92
   
       1446.49581287 
       1446.55723188 
       1446.51628587 
   
  
  
       7.90    7.99
       8.68    8.78
   
       1440.68788016 
       1440.70983911 
       1440.69519981 
   
  
  
       8.07    8.15
       8.85    8.94
   
       1456.77950652 
       1456.77824005 
       1456.77908436 
   
  
  
       8.30    8.39
       9.09    9.18
   
       1459.13276307 
       1459.13275046 
       1459.13275887 
   
  
  
       8.27    8.35
       9.05    9.13
   
       1462.91310912 
       1462.93796257 
       1462.92139360 
   
  
  
       8.50    8.58
       9.28    9.37
   
       1464.35579720 
       1464.32791124 
       1464.34650188 
   
  
  
       8.33    8.41
       9.10    9.19
   
       1464.62282876 
       1464.66169820 
       1464.63578524 
   
  
  
       8.49    8.58
       9.28    9.37
   
       1463.94142818 
       1463.93964251 
       1463.94083296 
   
  
  
       8.29    8.37
       9.06    9.15
   
       1464.92509976 
       1464.94121341 
       1464.93047098