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

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.