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rundftfe.tex
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rundftfe.tex
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After compiling \dftfe{} as described above, we have now the \verb|real/main| executable, which uses real data-structures for the Kohn-Sham DFT eigen solve. This is sufficient for fully non-periodic problems, and periodic and semi-periodic problems with only one Brillouin zone sampling point at the origin. The other executable is \verb|complex/main|, which uses complex data-structrues for the Kohn-Sham DFT eigen solve. This is required for periodic and semi-periodic problems with multiple Brillouin zone sampling points. These executables are to be used as follows:
\begin{verbatim}
./main parameterFile.prm
\end{verbatim}
or, for a parallel program:
\begin{verbatim}
mpirun -n N ./main parameterFile.prm
\end{verbatim}
to run with N processors.
\subsection{Structuring the input file}
In the above, an input file with \verb|.prm| extension is used. This file contains input parameters as described in Section~\ref{sec:parameters}. All input parameters are also conveniently indexed at the end of this manual in Section~\ref{sec:runtime-parameter-index-full}. There are two types of parameters: ``{\it Global parameters}" and ``{\it Parameters in section A/B/..}". This can be seen directly in Section~\ref{sec:parameters}, where each parameter belongs to a group of parameters under the headings: ``{\it Global parameters}" or ``{\it Parameters in section A/B/..}". In ``{\it Parameters in section A/B/..}", {\it A} refers to the primary subsection name, {\it B} if present refers to a subsection inside {\it A}, and so on.
First, lets consider how to use a parameter named \verb|PARAMETER GLOBAL| under the heading ``{\it Global parameters}". To set it to a value, say \verb|value| in the \verb|.prm| file, directly use
\begin{verbatim}
set PARAMETER GLOBAL=value
\end{verbatim}
Next consider a parameter named \verb|PARAMETER SUBSECTION| under the heading ``{\it Parameters in section A}". To set it to a value, say \verb|value| in the \verb|.prm| file, use
\begin{verbatim}
subsection A
set PARAMETER SUBSECTION=value
end
\end{verbatim}
Finally, consider a nested parameter named \verb|PARAMETER SUBSUBSECTION| under the heading ``{\it Parameters in section A/B}". To set it to a value, say \verb|value| in the \verb|.prm| file, use
\begin{verbatim}
subsection A
subsection B
set PARAMETER SUBSUBSECTION=value
end
end
\end{verbatim}
One final note- more than one parameter could be used inside the same \verb|subsection|. For example
\begin{verbatim}
subsection A
set PARAMETER SUBSECTION 1=value1
set PARAMETER SUBSECTION 2=value2
subsection B
set PARAMETER SUBSUBSECTION 1=value1
set PARAMETER SUBSUBSECTION 2=value2
end
end
\end{verbatim}
\subsection{Demo examples walkthrough}
\subsubsection{Example 1}
Please follow the examples in the \verb|/dftfe/demo/| folder.
\subsubsection{Example 2}
To be written by Phani...
\subsection{Known issues}