This is the command pwo2xsf that can be run in the OnWorks free hosting provider using one of our multiple free online workstations such as Ubuntu Online, Fedora Online, Windows online emulator or MAC OS online emulator
PROGRAM:
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.
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