pwi2xsf(1) [debian man page]
pwi2xsf(1) XCrySDen pwi2xsf(1) NAME
pwi2xsf - convert the pw.x input file to XSF format SYNOPSIS
pwi2xsf [-r] file DESCRIPTION
pwi2xsf extracts the atomic structure from pw.x input 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 specified as "-" then standard input is read. OPTION
-r For old pw.x versions < 1.2 one must spefify the ityp-->nat conversion and the corresponding data are writen to file nuclei.charges. The -r flag deletes this file as to force new ityp-->nat specification. 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 pwi2xsf(1)
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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)