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Difference between revisions of "ML AB"

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Here is a sample output how this file should look like:
 
Here is a sample output how this file should look like:
 
+
**************************************************
 
+
      Reference atomic energy (eV)
 +
--------------------------------------------------
 +
  -0.785951000000000
 +
**************************************************
 +
      Atomic mass
 +
--------------------------------------------------
 +
    28.0850000000000
 +
**************************************************
 +
      The numbers of basis sets per atom type
 +
--------------------------------------------------
 +
        10
 +
**************************************************
 +
      Basis set for Si
 +
--------------------------------------------------
 +
          1    53
 +
          2      3
 +
          3    19
 +
          4    62
 +
          5    51
 +
          6    41
 +
          7    49
 +
          8      3
 +
          9    64
 +
          10    56
 +
**************************************************
 +
      Configuration num.      1
 +
==================================================
 +
      System name
 +
--------------------------------------------------
 +
      Si_liquid
 +
==================================================
 +
      The number of atom types
 +
--------------------------------------------------
 +
        1
 +
==================================================
 +
      The number of atoms
 +
--------------------------------------------------
 +
          64
 +
**************************************************
 +
      Atom types and atom numbers
 +
--------------------------------------------------
 +
      Si    64
 +
==================================================
 +
      Primitive lattice vectors (ang.)
 +
--------------------------------------------------
 +
--------------------------------------------------
 +
  11.0072130000000        0.000000000000000E+000  0.000000000000000E+000
 +
  0.000000000000000E+000  11.0072130000000        0.000000000000000E+000
 +
  0.000000000000000E+000  0.000000000000000E+000  10.1908520000000
 +
==================================================
 +
      Primitive lattice vectors (ang.)
 +
--------------------------------------------------
 +
    0.69872000000000        2.47436000000000        7.82749000000000
 +
    6.37825000000000        1.01296000000000        3.70012000000000
 +
    5.47749000000000        3.63097000000000        7.54054000000000
 +
    4.52326000000000        10.2439400000000        5.06801000000000
 +
    ...                    ...                    ...
 +
    ...                    ...                    ...
 +
==================================================
 +
      Total energy (eV)
 +
--------------------------------------------------
 +
  -302.800146000000
 +
==================================================
 +
      Forces (eV ang.^-1)
 +
--------------------------------------------------
 +
  0.256099000000000      -0.510102000000000      0.652442000000000
 +
  -0.538669000000000      7.069000000000000E-002  3.899200000000000E-002
 +
  0.189456000000000      0.566218000000000      2.230000000000000E-004
 +
  -1.485015000000000      0.755044000000000      0.261758000000000
 +
  -0.285376000000000      -0.341509000000000      -1.00031200000000
 +
  ...                    ...                    ...
 +
  ...                    ...                    ...
 +
==================================================
 +
      Stress (kbar)
 +
--------------------------------------------------
 +
      XX YY ZZ
 +
--------------------------------------------------
 +
  -26.3822000000000      -7.00984000000000      -31.6619300000000
 +
--------------------------------------------------
 +
      XY YZ ZX
 +
--------------------------------------------------
 +
    4.95694000000000        2.44523000000000        6.77740000000000
 +
==================================================
 +
      Charges (e)
 +
--------------------------------------------------
 +
  0.000000000000000E+000
 +
  0.000000000000000E+000
 +
  0.000000000000000E+000
 +
  0.000000000000000E+000
 +
  ...
 +
  ...
 +
**************************************************
 +
      Configuration num.      2
 +
==================================================
 +
...
 +
...
 +
...
  
 
----
 
----
 
[[Category:Files]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:Input Files]][[Category:VASP6]]
 
[[Category:Files]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:Input Files]][[Category:VASP6]]

Revision as of 11:14, 8 July 2019

This file is used within the machine learning force field method. It contains the ab initio data (positions, energies, forces and stress tensors) from previous calculations. It is used for continuation runs (ML_FF_ISTART=1 or ML_FF_ISTART=2). The updated data is written to ML_ABNCAR. Essentially the ML_ABCAR and the ML_ABNCAR files are the same and for continuation runs the ML_ABNCAR file is just copied to ML_ABCAR.

Here is a sample output how this file should look like:

**************************************************
     Reference atomic energy (eV)
--------------------------------------------------
 -0.785951000000000
**************************************************
     Atomic mass
--------------------------------------------------
   28.0850000000000
**************************************************
     The numbers of basis sets per atom type
--------------------------------------------------
        10
**************************************************
     Basis set for Si
--------------------------------------------------
          1     53
          2      3
          3     19
          4     62
          5     51
          6     41
          7     49
          8      3
          9     64
         10     56
**************************************************
     Configuration num.      1
==================================================
     System name
--------------------------------------------------
     Si_liquid
==================================================
     The number of atom types
--------------------------------------------------
       1
==================================================
     The number of atoms
--------------------------------------------------
         64
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Si     64
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
--------------------------------------------------
  11.0072130000000        0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  11.0072130000000        0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  10.1908520000000
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   0.69872000000000        2.47436000000000        7.82749000000000
   6.37825000000000        1.01296000000000        3.70012000000000
   5.47749000000000        3.63097000000000        7.54054000000000
   4.52326000000000        10.2439400000000        5.06801000000000
   ...                     ...                     ...
   ...                     ...                     ...
==================================================
     Total energy (eV)
--------------------------------------------------
  -302.800146000000
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.256099000000000      -0.510102000000000       0.652442000000000
 -0.538669000000000       7.069000000000000E-002  3.899200000000000E-002
  0.189456000000000       0.566218000000000       2.230000000000000E-004
 -1.485015000000000       0.755044000000000       0.261758000000000
 -0.285376000000000      -0.341509000000000       -1.00031200000000
  ...                     ...                    ...
  ...                     ...                    ...
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.3822000000000       -7.00984000000000       -31.6619300000000
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.95694000000000        2.44523000000000        6.77740000000000
==================================================
     Charges (e)
--------------------------------------------------
  0.000000000000000E+000
  0.000000000000000E+000
  0.000000000000000E+000
  0.000000000000000E+000
  ...
  ...
**************************************************
     Configuration num.      2
==================================================
...
...
...