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a/doc/src/Eqs/pair_zhou.tex b/doc/src/Eqs/pair_zhou.tex new file mode 100644 index 0000000000..4c66e3ce77 --- /dev/null +++ b/doc/src/Eqs/pair_zhou.tex @@ -0,0 +1,13 @@ +\documentclass[12pt,fleqn]{article} +\usepackage{amsmath} +\thispagestyle{empty} + +\begin{document} + +\setlength{\jot}{2ex} +\begin{gather*} + E = D_0 [\exp^{-2 \alpha (r-r_0)} - 2\exp^{-\alpha (r-r_0)}] - s_6 \frac{C_6}{r^6} f_{damp}(r,R_r) \\ + f_{damp}(r,R_r) = \frac{1}{1 + \exp^{-d(r/R_r - 1)}} +\end{gather*} + +\end{document} \ No newline at end of file diff --git a/doc/src/Section_commands.txt b/doc/src/Section_commands.txt index 6e526dcb51..fa269a3294 100644 --- a/doc/src/Section_commands.txt +++ b/doc/src/Section_commands.txt @@ -1060,7 +1060,8 @@ package"_Section_start.html#start_3. "table/rx"_pair_table_rx.html, "tersoff/table (o)"_pair_tersoff.html, "thole"_pair_thole.html, -"tip4p/long/soft (o)"_pair_lj_soft.html :tb(c=4,ea=c) +"tip4p/long/soft (o)"_pair_lj_soft.html, +"zhou"_pair_zhou.html :tb(c=4,ea=c) :line diff --git a/doc/src/pair_zhou.txt b/doc/src/pair_zhou.txt index 2e27aa6a2f..009e90b4ae 100644 --- a/doc/src/pair_zhou.txt +++ b/doc/src/pair_zhou.txt @@ -13,15 +13,15 @@ pair_style zhou command :h3 pair_style zhou cutoff s6 d :pre cutoff = global cutoff (distance units) -s6 = global scaling factor of the exchange-correlation functional used -d = damping scaling factor of Grimme's method :ul +s6 = global scaling factor of the exchange-correlation functional used (unitless) +d = damping scaling factor of Grimme's method (unitless) :ul [Examples:] pair_style zhou 12.0 0.75 20.0 -pair_style hybrid/overlay eam/fs lj/charmm/coul/long 10.0 12.0 zhou 12.0 0.75 20.0 morse 5.5 +pair_style hybrid/overlay eam/fs lj/charmm/coul/long 10.0 12.0 zhou 12.0 0.75 20.0 morse 5.5 :pre -pair_coeff 1*4 5 zhou 0.0 1.0 1.0 10.2847 2.361 +pair_coeff 1 2 zhou 0.0 1.0 1.0 10.2847 2.361 :pre [Description:] @@ -31,6 +31,19 @@ force field described extensively in "(Fichthorn)"_#Fichthorn and "(Zhou)"_#Zhou. This potential is widely used to correct for dispersion in density functional theory calculations. +:c,image(Eqs/pair_zhou.jpg) + +For the {zhou} pair style, the following coefficients must be defined for each +pair of atoms types via the "pair_coeff"_pair_coeff.html command as in the +examples above, or in the data file or restart files read by the +"read_data"_read_data.html as described below: + +D0 (energy units) +alpha (1/distance units) +r0 (distance units) +C6 (energy*distance^6 units) +Rr (distance units) :ul + :line :link(Grimme) diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt index 8928ca451b..58f4b5b078 100644 --- a/doc/src/pairs.txt +++ b/doc/src/pairs.txt @@ -101,5 +101,6 @@ Pair Styles :h1 pair_yukawa_colloid pair_zbl pair_zero + pair_zhou END_RST --> -- GitLab