NAME¶
pwi2xsf - convert the pw.x input file to XSF format
SYNOPSIS¶
pwi2xsf [
-r]
file
DESCRIPTION¶
pwi2xsf extracts the atomic structure from
pw.x input 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 specified as "-" then standard input is read.
OPTION¶
- -r
- For old pw.x versions < 1.2 one must spefify the
ityp-->nat conversion and the corresponding data are
writen to file nuclei.charges. The -r flag deletes this file
as to force new ityp-->nat specification.
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.