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