pwo2xsf1
Convert the pw.x output file to xsf format
Usage
pwo2xsf [special-option]
coordinates-option
[file]
Overview
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.
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.outfile of NEB (path) calculation.
History
- Debian 13 (Trixie) to Debian 11 (Bullseye): the text shown here
- Debian 9 (Stretch) to Debian 7 (Wheezy)