From 003ef9d98af52d7ffe51cdc6fa08f755e8e5507c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 24 Feb 2020 17:03:06 -0500 Subject: [PATCH] add missing table --- doc/src/pair_comb.rst | 25 +++++++++++++++++++++++-- 1 file changed, 23 insertions(+), 2 deletions(-) diff --git a/doc/src/pair_comb.rst b/doc/src/pair_comb.rst index 6035157a1e..8fdba49f1d 100644 --- a/doc/src/pair_comb.rst +++ b/doc/src/pair_comb.rst @@ -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 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 file, *lib.comb3*\ , that is exclusively used for C/O/H systems, will be