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pwo2xsf(1) [debian man page]

pwo2xsf(1)							     XCrySDen								pwo2xsf(1)

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.xcrys-
       den.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  MER-
       CHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU General Public License for more details.

XCrySDen							   March 9, 2012							pwo2xsf(1)

Check Out this Related Man Page

unitconv(1)							     XCrySDen							       unitconv(1)

NAME

       unitconv - simple energy and length units converter

SYNOPSIS

       unitconv [unit] value
       unitconv [unit] expression

DESCRIPTION

       unitconv  is  a	simple	energy and length units converter (written in Tcl). It is a utility program of xcrysden package (http://www.xcrys-
       den.org/).

ENERGY UNITS

       The following energy units are supported.  The following list contain the "unit -- description" pairs, where the unit is to be specified on
       the command line.

       au -- Hartree

       ry -- Rydberg

       ev -- eV (electron volt)

       kjm -- kJ/mol

       kj -- kJ

       kcalm -- kcal/mol

       kcal -- kcal

LENGTH UNITS

       The following length units are supported (usage as above):

       angs -- Angstrom

       bohr -- Bohr radius

       m -- meter

EXAMPLES

       Convert a value from eV to other energy units:

       unitconv ev 3.25

       Calculate an expression (values in Rydberg unit) and convert to other energy units (note that expression must be quoted):

       unitconv ry "-103.134567 - (-240.691356 - -2*17.543471)/2"

       In expression also mathematical functions available in tclsh can be used.

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  MER-
       CHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU General Public License for more details.

XCrySDen							   March 9, 2012						       unitconv(1)
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