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Updates to pair/meam/spline documentation.

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DallasTrinkle
2017-04-28 15:15:21 -05:00
parent a0b61d17b5
commit 9bdc43bb66
2 changed files with 13 additions and 8 deletions
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4
doc/src/Eqs/pair_meam_spline.tex
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@ -3,11 +3,11 @@
\begin{document}
$$
E=\sum_{ij}\phi(r_{ij})+\sum_{i}U(\rho_{i}),
E=\sum_{i<j}\phi(r_{ij})+\sum_{i}U(n_{i}),
$$
$$
\rho_{i}=\sum_{j}\rho(r_{ij})+\sum_{jk}f(r_{ij})f(r_{ik})g[\cos(\theta_{jik})]
n_{i}=\sum_{j}\rho(r_{ij})+\sum_{j<k}f(r_{ij})f(r_{ik})g[\cos(\theta_{jik})]
$$
\end{document}

17
doc/src/pair_meam_spline.txt
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@ -33,13 +33,18 @@ atoms J, I, and K centered on atom I. The five functions Phi, U, rho,
f, and g are represented by cubic splines.
The {meam/spline} style also supports a new style multicomponent
modified embedded-atom method (MEAM) potential, where the total energy
E is given by
modified embedded-atom method (MEAM) potential "(Zhang)"_#Zhang1, where
the total energy E is given by
:c,image(Eqs/pair_meam_spline_multicomponent.jpg)
where the five functions Phi, U, rho, f, and g depend on the chemistry
of the atoms in the interaction.
of the atoms in the interaction. In particular, if there are N different
chemistries, there are N different U, rho, and f functions, while there
are N(N+1)/2 different Phi and g functions. The new style multicomponent
MEAM potential files are indicated by the second line in the file starts
with "meam/spline" followed by the number of elements and the name of each
element.
The cutoffs and the coefficients for these spline functions are listed
in a parameter file which is specified by the
@ -114,9 +119,6 @@ more instructions on how to use the accelerated styles effectively.
[Mixing, shift, table, tail correction, restart, rRESPA info]:
The current version of this pair style does not support multiple
element types or mixing. It has been designed for pure elements only.
This pair style does not support the "pair_modify"_pair_modify.html
shift, table, and tail options.
@ -152,3 +154,6 @@ for more info.
[(Lenosky)] Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter,
Kress, Modelling Simulation Materials Science Engineering, 8, 825
(2000).
:link(Zhang1)
[(Zhang)] Zhang and Trinkle, Computational Materials Science, 124, 204-210 (2016).