pwo2xsf(1)

📦 version 1.6.2, in debian bookworm, debian trixie, ubuntu jammy, ubuntu noble, ubuntu questing, ubuntu resolute, ubuntu stonking

💖 pwo2xsf(1) — the XCrySDen glow-up page 💖

okay so bestie, meet pwo2xsf, a lil cutie from the XCrySDen manual (section 1, obviously). she takes your pw.x output and turns it into XSF. that's the whole vibe. 🦋

✨ NAME ✨

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

🌸 SYNOPSIS 🌸

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

🎀 DESCRIPTION 🎀

so basically pwo2xsf reaches into your pw.x output file, pulls out the atomic structures, and prints the XSF-formatted structure data straight to standard output. no drama, no fuss. 💅

she's a utility program of the xcrysden package (http://www.xcrysden.org/) and XSF is literally the native xcrysden structure format (http://www.xcrysden.org/doc/XSF.html). iconic behavior fr fr.

and here's the cute part: if file is not specified, then standard input is read. she'll just sit there and listen to you. 🫶

🔥 SPECIAL OPTION 🔥

one (1) special option, and she ate:

  • -r dim — reduce periodic dimension to dim, i.e., dim = 2, 1, or 0. ⭐

👑 COORDINATES OPTIONS 👑

these options specify which coordinates to extract. the possibilities are, and I quote (lovingly):

  • -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. like, literally nothing. she's not gonna make something up. 💀

  • -a file
  • --animxsf file

extract the coordinates of all ionic steps as Animated-XSF. main character energy, honestly. 🌈

  • -nc file
  • --nebcoor PW.out

extract the coordinates and forces from the PW.out file of NEB (path) calculation. 💜

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.

ok so this part is the serious bit and I need you to actually read it: no warranty, fr fr. not even for merchantability or fitness for a particular purpose. that's not me being dramatic, that's the license. 🙈

and that's the page, bestie!! this cutie came to you from XCrySDen, dated August 7, 2019, and yes the manual name up top was pwo2xsf(1) in case you forgot already. slay, go convert something. 💖✨🎀🦋

📦 where this page comes from