ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Updates to pair/meam/spline documentation.

Browse Source
This commit is contained in:
DallasTrinkle
2017-04-28 15:15:21 -05:00
parent a0b61d17b5
commit 9bdc43bb66
2 changed files with 13 additions and 8 deletions
Download Patch File Download Diff File Expand all files Collapse all files

4
doc/src/Eqs/pair_meam_spline.tex
View File

@ -3,11 +3,11 @@
\begin{document} \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} \end{document}

17
doc/src/pair_meam_spline.txt
View File

@ -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. f, and g are represented by cubic splines.
The {meam/spline} style also supports a new style multicomponent The {meam/spline} style also supports a new style multicomponent
modified embedded-atom method (MEAM) potential, where the total energy modified embedded-atom method (MEAM) potential "(Zhang)"_#Zhang1, where
E is given by the total energy E is given by
:c,image(Eqs/pair_meam_spline_multicomponent.jpg) :c,image(Eqs/pair_meam_spline_multicomponent.jpg)
where the five functions Phi, U, rho, f, and g depend on the chemistry 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 The cutoffs and the coefficients for these spline functions are listed
in a parameter file which is specified by the 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]: [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 This pair style does not support the "pair_modify"_pair_modify.html
shift, table, and tail options. shift, table, and tail options.
@ -152,3 +154,6 @@ for more info.
[(Lenosky)] Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter, [(Lenosky)] Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter,
Kress, Modelling Simulation Materials Science Engineering, 8, 825 Kress, Modelling Simulation Materials Science Engineering, 8, 825
(2000). (2000).
:link(Zhang1)
[(Zhang)] Zhang and Trinkle, Computational Materials Science, 124, 204-210 (2016).