mirror of https://gitlab.com/QEF/q-e.git
Minor updates to documentation
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7701 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
parent
864f95b1ff
commit
86e9fc699b
|
@ -1,5 +1,5 @@
|
|||
\documentclass[12pt,a4paper]{article}
|
||||
\def\version{post4.2}
|
||||
\def\version{4.3.1}
|
||||
\def\qe{{\sc Quantum ESPRESSO}}
|
||||
\def\qeforge{\texttt{qe-forge.org}}
|
||||
\textwidth = 17cm
|
||||
|
|
|
@ -1,3 +1,7 @@
|
|||
New in 4.3.1 version:
|
||||
|
||||
* Effective Screening Medium (Otani and Sugino PRB 73 115407 (2006).
|
||||
|
||||
Fixed in 4.3.1 version:
|
||||
|
||||
* Misc compilation problems: line exceeding 132 characters,
|
||||
|
|
|
@ -346,6 +346,10 @@ Baris Malcioglu, Dario Rocca, Brent Walker.
|
|||
\end{itemize}
|
||||
Other relevant contributions to \qe:
|
||||
\begin{itemize}
|
||||
\item Minoru Otani (AIST), Yoshio Miura (Tohoku U.),
|
||||
Nicephore Bonet (MIT), Nicola Marzari (Univ. Oxford),
|
||||
Brandon Wood (LLNL), Tadashi Ogitsu (LLNL), contributed
|
||||
Effective Screening Method (PRB 73, 115407 [2006])
|
||||
\item Brian Kolb and Timo Thonhauser (Wake Forest University)
|
||||
implemented the vdW-DF and vdW-DF2 functionals, with support from
|
||||
Riccardo Sabatini and Stefano de Gironcoli (SISSA and DEMOCRITOS);
|
||||
|
@ -2399,23 +2403,32 @@ This can be done through the `casino2upf' and `upf2casino' tools included in the
|
|||
|
||||
\section{NEB calculations}
|
||||
|
||||
Reminder: NEB calculations are no longer performed by \pwx.
|
||||
{\bf Reminder 1:} NEB calculations are no longer performed by \pwx.
|
||||
In order to perform a NEB calculation, you should compile
|
||||
\texttt{NEB/neb.x} (command \texttt{make neb}). \\
|
||||
\texttt{NEB/neb.x} (command \texttt{make neb}).
|
||||
|
||||
There are two ways for running a calculation with \nebx: \\
|
||||
1) specifying a file to parse with the \texttt{neb.x -inp} or
|
||||
\texttt{neb.x -input} command line option. \\
|
||||
2) or specifying the number of input positions \texttt{neb.x -input\_images}. \\
|
||||
\noindent {\bf Reminder 2:} \nebx\ does not read from standard input.
|
||||
You cannot use input redirection, as in \texttt{neb.x < neb.in ...}.
|
||||
|
||||
{\bf \nebx\ does not read from standard input at the moment}. \\
|
||||
A NEB calculation can be run in two different ways:
|
||||
\begin{enumerate}
|
||||
\item by reading a single input file, to be specified using command-line
|
||||
options \texttt{neb.x -inp} or \texttt{neb.x -input};
|
||||
\item by specifying the number $N$ of images (i.e. points in the
|
||||
configuration space), using command-line option
|
||||
\texttt{neb.x -input\_images N}, and providing input data in
|
||||
a \texttt{neb.dat} file and in files \texttt{pw\_X.in}, $X=1,...,N$.
|
||||
\end{enumerate}
|
||||
|
||||
For case 1) a file containing KEYWORDS has to be written (see below).
|
||||
These KEYWORDS tells the parser which part of the file regards neb specifics
|
||||
and which part regards the energy/force engine (at the moment only PW).
|
||||
After the parsing different files are generated: \texttt{neb.dat}, with
|
||||
neb specific variables and a set of \texttt{pw\_*.in} PWscf input files like
|
||||
,one for each input position. All options for a single SCF calculation apply. \\
|
||||
For case 1) the input file contains KEYWORDS (see below for format
|
||||
specifications).
|
||||
These KEYWORDS enable the code to distinguish which part of the file
|
||||
contains NEB-specific data and which parts contains input data for the
|
||||
energy and force computational engine (currently only PW).
|
||||
After the parsing, different files are generated: \texttt{neb.dat}, with
|
||||
NEB-specific input data, and a set of PWscf input files
|
||||
\texttt{pw\_1.in},..,\texttt{pw\_N.in} PWscf input files, one for each
|
||||
set of atomic position. All options for a single SCF calculation apply.
|
||||
|
||||
The general structure of the file to be parsed is:
|
||||
|
||||
|
@ -2440,10 +2453,11 @@ END_ENGINE_INPUT
|
|||
END
|
||||
\end{verbatim}
|
||||
|
||||
For case 2) neb.dat and all \texttt{pw\_*.in} should be already present. \\
|
||||
For case 2), the \texttt{neb.dat} file and all \texttt{pw\_X.in}
|
||||
should be already present.
|
||||
|
||||
A detailed description of all neb specific input
|
||||
variables is contained in files \texttt{Doc/INPUT\_NEB.*}. See Example 17. \\
|
||||
A detailed description of all NEB-specific input variables
|
||||
is contained in files \texttt{Doc/INPUT\_NEB.*}. See Example 17.
|
||||
|
||||
A NEB calculation will produce a number of files in the current directory
|
||||
(i.e. in the directory were the code is run) containing additional information
|
||||
|
|
Loading…
Reference in New Issue