.TH pwo2xsf 1 "March 9, 2012" "XCrySDen" "XCrySDen"

.SH NAME
pwo2xsf \- convert the pw.x output file to XSF format

.SH SYNOPSIS
.B pwo2xsf
.RI [ special-option ] 
\fIcoordinates-option\fR
[\fIfile\fR]

.SH DESCRIPTION
\fBpwo2xsf\fR extracts atomic structures from \fBpw.x\fR output
file and prints the XSF formated structure data to standard output.
It is a utility program of \fBxcrysden\fR package
(\fIhttp://www.xcrysden.org/\fR) and XSF is the native \fBxcrysden
structure format\fR (\fIhttp://www.xcrysden.org/doc/XSF.html\fR).

If \fIfile\fR is not specified then standard input is read.

.SH SPECIAL OPTION

.TP 4
\fB\-r \fIdim\fR
Reduce periodic dimension to \fIdim\fR, i.e., \fIdim\fR = 2, 1, or 0.

.SH COORDINATES OPTIONS

These options specify which cordinates to extract. The possibilities
are:

.TP 4
\fB\-ic \fIfile\fR 
.PD 0 
.TP 
\fB\-\-inicoor \fIfile\fR 
Extract the initial, that is, input ionic coordinates.

.TP 4
\fB\-lc \fIfile\fR 
.PD 0 
.TP 
\fB\-\-latestcoor \fIfile\fR 
Extract the latest printed ionic coordinates from pw.x output file.

.TP 4
\fB\-oc \fIfile\fR 
.PD 0 
.TP 
\fB\-\-optcoor \fIfile\fR
Similar to "\-\-latestcoor" but extracts just the optimized coordinates
if present or else nothing.

.TP 4
\fB\-a \fIfile\fR 
.PD 0 
.TP 
\fB\-\-animxsf \fIfile\fR
Extract the coordinates of all ionic steps as Animated-XSF.

.TP 4
\fB\-nc file\fR 
.PD 0 
.TP 
\fB\-\-nebcoor PW.out\fR
Extract the coordinates and forces from the \fBPW.out\fR file of NEB
(path) calculation.


.SH "COPYRIGHT"

Copyright (C) 1996--2012 Anton Kokalj


This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation; either version 2 of the License, or (at
your option) any later version.  You should have received a copy of
the GNU General Public License along with this program; if not, write
to the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
Boston, MA 02111-1307, USA.

This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
GNU General Public License for more details.