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XCrySDen --
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	      CRYstalline Structures and DENsities

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XCrySDen Scripting Documentation

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    ScriptingExamples/pwfilter.tcl


Generated from pwofilter.tcl with ROBODoc v3.2.4 on Wed May 25 16:04:51 2005


ScriptingExamples/pwfilter.tcl

NAME
 pwfilter.tcl -- check of PWscf Output filter

USAGE
 xcrysden --script pwofilter.tcl

COPYRIGHT
 Anton Kokalj (C) 2004

CREATION DATE
 Sometime in February 2004
 
SOURCE
    global system
    
    set dir [file join $env(XCRYSDEN_TOPDIR) examples PWSCF_files]
    cd $dir
    #scripting::filter::pwscfOutput -lc EthAl001-2x2.out 2 {
    #    1 13   2 6   3 1 
    #}
    scripting::filter::pwscfOutput -lc CH3Rh111.out 3
    
    # ------------------------------------------------------------------------
    # display the structure in appropriate display-mode
    # ------------------------------------------------------------------------
    
    scripting::lighting On
    scripting::displayMode3D spacefill
    
    # ------------------------------------------------------------------------
    # zoom and rotate the structure 
    # ------------------------------------------------------------------------
    
    scripting::zoom   0.4
    scripting::rotate x +60 
    scripting::rotate y +20 
    
    
    # ------------------------------------------------------------------------
    # display 3x3x1 cell
    # ------------------------------------------------------------------------
    scripting::buildCrystal 3 3 1


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This document was last modified on Tue May 31 10:23:35 CEST 2005