pwi2xsf(1)

💖 NAME 💖

pwi2xsf — bestie, this is the lil glow-up machine that takes your pw.x input file and turns it into XSF format. ✨

✨ SYNOPSIS ✨

pwi2xsf [-r] file

🌸 DESCRIPTION 🌸

Okay so here's the vibe: pwi2xsf reaches into a pw.x or neb.x input file, pulls out the atomic structure, and prints that structure out in XSF format straight to standard output. 🫶

It's a utility program that comes with the xcrysden package (http://www.xcrysden.org/), and XSF is literally the native structure format of xcrysden (http://www.xcrysden.org/doc/XSF.html). So yeah, it's giving "official lil helper." 💅

And the cutest part?? If file is given as "-", then it just reads from standard input instead. Iconic behaviour, no notes. 🌈

🎀 OPTION 🎀

• -r — okay so this one is for the ancient era 😭. For old pw.x versions < 1.2 you have to specify the ityp-->nat conversion yourself, and the corresponding data get written to the file nuclei.charges. The -r flag deletes that file so you're forced to do a fresh ityp-->nat specification. Spring cleaning but make it crystallography. 🧚

👑 COPYRIGHT 👑

Copyright (C) 1996--2019 Anton Kokalj

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.

fr fr read that warranty bit twice bestie, it's doing a LOT of heavy lifting 💀

mwah 💋 that's the whole page — brought to you by the XCrySDen girlies, dated August 7, 2019, and yeah, that's pwi2xsf(1) in the manual, section 1, periodt. 💜