pwo2xsf(1) XCrySDen pwo2xsf(1) 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--2019 Anton Kokalj This program is free software; you can redistribute it and/or modify it un- der 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 Pub- lic 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 FIT- NESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. XCrySDen August 7, 2019 pwo2xsf(1)
NAME | SYNOPSIS | DESCRIPTION | SPECIAL OPTION | COORDINATES OPTIONS | COPYRIGHT
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