pwi2xsf1

Usage

Overview

pwi2xsf extracts the atomic structure from pw.x or neb.x input file and prints the XSF formatted 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 written to file nuclei.charges. The -r flag deletes this file as to force new ityp-->nat specification.