SYNOPSIS
pwo2xsf [special-option] coordinates-option [file]
DESCRIPTION
pwo2xsf extracts atomic structures from pw.x output file and prints the XSF formated structure data to standard output. It is a utility program of xcrysden package (http://www.xcrysden.org/) and XSF is the native xcrysden structure format (http://www.xcrysden.org/doc/XSF.html).If file is not specified then standard input is read.
SPECIAL OPTION
- -r dim
-
Reduce periodic dimension to dim, i.e., dim = 2, 1, or 0.
COORDINATES OPTIONS
These options specify which cordinates to extract. The possibilities are:
- -ic file
- --inicoor file
-
Extract the initial, that is, input ionic coordinates.
- -lc file
- --latestcoor file
-
Extract the latest printed ionic coordinates from pw.x output file.
- -oc file
- --optcoor file
-
Similar to "--latestcoor" but extracts just the optimized coordinates
if present or else nothing.
- -a file
- --animxsf file
-
Extract the coordinates of all ionic steps as Animated-XSF.
- -nc file
- --nebcoor PW.out
-
Extract the coordinates and forces from the PW.out file of NEB
(path) calculation.
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.