XCrySDen - (X-Window) Crystalline Structures and Densities

Table of Contents
*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

 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