Commit a3364d01 authored by COULAUD Olivier's avatar COULAUD Olivier

add Dl_Poly results with Ewald

parent ada3c91d
......@@ -427,9 +427,19 @@ Force &$C_{force}$& -138935.4835 & $10\,J mol^{-1}\, \AA^{-1}$\\
\end{center}
The force unit is the internal DL\_Poly unit.
The first test consists in a small crystal $4\times 4\times 4$ of NaCl. It is composed of 128 atoms The second tests is a larger crystal $10\times 10\times 10$ of NaCl and have 2000 atoms. The positions and the forces are stored in the \texttt{REVCON} file and the energy in the \texttt{STATIS} file.
The first test consists in a small crystal $4\times 4\times 4$ of NaCl. It is composed of 128 atoms The second tests is a larger crystal $10\times 10\times 10$ of NaCl and have 2000 atoms. The positions and the forces are stored in the \texttt{REVCON} file and the energy in the \texttt{STATIS} file. The EWald's parameter are chosen such that the Ewald sum precision is $10^{-08}$.
\begin{center}
\begin{tabular}{|l|c|c|c|c|}
\hline
Crystal & Cube size & Cut off & reciprocal lattice vector &Energy \\
& $\AA$ & $\AA$ & & $kcal\, mol^{-1}$ \\
\hline
Small & 16 & 8 & (9,9,9) & $ -2.346403 10^{4} $ \\
\hline
Big & 40 & 12 & (15,15,15) & $-3.666255 10^{5} $ \\
\hline
\end{tabular}
\end{center}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\section{Conclusion}
A new approach has been proposed to compute a periodic FMM.
......
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