How To Use Spacegroup

The spacegroup program takes a crystal definition from the file spacegroup.xml as input and generates all the atom positions for the unit cell or if wanted supercell. In the spacegroup input one defines the space group by providing the Hermann Mauguin symbol and gives the Wyckoff positions of the atoms. spacegroup then applies the symmetry operations and gives back all the atom positions in the unit cell.

spacegroup writes out the complete structure element to geometry.xml.
The output can be copied into an exciting input.xml file or used as starting point for a new input.xml in its own.

Example spacegroup input file spacegroup.xml:

   <?xml version="1.0" encoding="UTF-8" ?>
        <symmetries HermannMauguinSymbol="Bmab">
            <lattice a="10.0605232" b="10.0605232" c="24.972729" ab="90"
                ac="90" bc="90" ncell="1 1 1" />
                <wspecies speciesfile="La.xml">
                    <wpos coord="0.0000    0.0000    0.3608 " />
                <wspecies speciesfile="Cu.xml">
                    <wpos coord=" 0.0000    0.0000    0.0000" />
                <wspecies speciesfile="O.xml">
                    <wpos coord="0.2500    0.2500    0.0000" />
                    <wpos coord=" 0.0000    0.0000    0.1820" />

Spacegroup Input Reference

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