EnglishFrenchSpanish

OnWorks favicon

pwo2xsf - Online in the Cloud

Run pwo2xsf in OnWorks free hosting provider over Ubuntu Online, Fedora Online, Windows online emulator or MAC OS online emulator

This is the command pwo2xsf that can be run in the OnWorks free hosting provider using one of our multiple free online workstations such as Ubuntu Online, Fedora Online, Windows online emulator or MAC OS online emulator

PROGRAM:

NAME


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

SYNOPSIS


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

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 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.

COORDINATES 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.out file of NEB (path) calculation.

COPYRIGHT


Copyright (C) 1996--2012 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.

Use pwo2xsf online using onworks.net services


Free Servers & Workstations

Download Windows & Linux apps

  • 1
    Phaser
    Phaser
    Phaser is a fast, free, and fun open
    source HTML5 game framework that offers
    WebGL and Canvas rendering across
    desktop and mobile web browsers. Games
    can be co...
    Download Phaser
  • 2
    VASSAL Engine
    VASSAL Engine
    VASSAL is a game engine for creating
    electronic versions of traditional board
    and card games. It provides support for
    game piece rendering and interaction,
    and...
    Download VASSAL Engine
  • 3
    OpenPDF - Fork of iText
    OpenPDF - Fork of iText
    OpenPDF is a Java library for creating
    and editing PDF files with a LGPL and
    MPL open source license. OpenPDF is the
    LGPL/MPL open source successor of iText,
    a...
    Download OpenPDF - Fork of iText
  • 4
    SAGA GIS
    SAGA GIS
    SAGA - System for Automated
    Geoscientific Analyses - is a Geographic
    Information System (GIS) software with
    immense capabilities for geodata
    processing and ana...
    Download SAGA GIS
  • 5
    Toolbox for Java/JTOpen
    Toolbox for Java/JTOpen
    The IBM Toolbox for Java / JTOpen is a
    library of Java classes supporting the
    client/server and internet programming
    models to a system running OS/400,
    i5/OS, o...
    Download Toolbox for Java/JTOpen
  • 6
    D3.js
    D3.js
    D3.js (or D3 for Data-Driven Documents)
    is a JavaScript library that allows you
    to produce dynamic, interactive data
    visualizations in web browsers. With D3
    you...
    Download D3.js
  • More »

Linux commands

Ad