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add missing table

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Axel Kohlmeyer
2020-02-24 17:03:06 -05:00
parent bf4ad9ddd7
commit 003ef9d98a
1 changed files with 23 additions and 2 deletions
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doc/src/pair_comb.rst
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@ -105,9 +105,30 @@ H, Ti, Zn and Zr. The status of the optimization of the compounds, for
example Cu2O, TiN and hydrocarbons, are given in the example Cu2O, TiN and hydrocarbons, are given in the
following table: following table:
.. math:: +----+----+----+----+----+----+----+----+----+
| | O | Cu | N | C | H | Ti | Zn | Zr |
+----+----+----+----+----+----+----+----+----+
| O | F | F | F | F | F | F | F | F |
+----+----+----+----+----+----+----+----+----+
| Cu | F | F | P | F | F | P | F | P |
+----+----+----+----+----+----+----+----+----+
| N | F | P | F | M | F | P | P | P |
+----+----+----+----+----+----+----+----+----+
| C | F | F | M | F | F | M | M | M |
+----+----+----+----+----+----+----+----+----+
| H | F | F | F | F | F | M | M | F |
+----+----+----+----+----+----+----+----+----+
| Ti | F | P | P | M | M | F | P | P |
+----+----+----+----+----+----+----+----+----+
| Zn | F | F | P | M | M | P | F | P |
+----+----+----+----+----+----+----+----+----+
| Zr | F | P | P | M | F | P | P | F |
+----+----+----+----+----+----+----+----+----+
* F = Fully optimized
* M = Only optimized for dimer molecule
* P = in progress, but have it from mixing rule
:align: center
For style *comb3*\ , in addition to ffield.comb3, a special parameter For style *comb3*\ , in addition to ffield.comb3, a special parameter
file, *lib.comb3*\ , that is exclusively used for C/O/H systems, will be file, *lib.comb3*\ , that is exclusively used for C/O/H systems, will be