logo
Free, unlimited AI code reviews that run on commit
git-lrc git-lrc GitHub Install Now We'd appreciate a star git-lrc - Free, unlimited AI code reviews that run on commit | Product Hunt git-lrc - Free, unlimited AI code reviews that run on commit | Product Hunt

pwo2xsf - convert the pw.x output file to XSF format

Coordinates Options

       These options specify which cordinates to extract. The possibilities are:

       -icfile--inicoorfile
           Extract the initial, that is, input ionic coordinates.

       -lcfile--latestcoorfile
           Extract the latest printed ionic coordinates from pw.x output file.

       -ocfile--optcoorfile
           Similar to "--latestcoor" but extracts just the optimized coordinates if present or else nothing.

       -afile--animxsffile
           Extract the coordinates of all ionic steps as Animated-XSF.

       -ncfile--nebcoorPW.out
           Extract the coordinates and forces from the PW.out file of NEB (path) calculation.

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 xcrysdenstructureformat (http://www.xcrysden.org/doc/XSF.html).

       If file is not specified then standard input is read.

Name

       pwo2xsf - convert the pw.x output file to XSF format

Special Option

-rdim
           Reduce periodic dimension to dim, i.e., dim = 2, 1, or 0.

Synopsis

pwo2xsf [special-option] coordinates-option [file]

See Also