Input
exciting takes one input file to calculate the desired properties. It is called input.xml
<?xml version="1.0" encoding="UTF-8"?> <input xsi:noNamespaceSchemaLocation="../../xml/excitinginput.xsd" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsltpath="../../../xml/" scratchpath="/tmp/chm/1"> <title>Al</title> <structure speciespath="../../species/"> <crystal scale="3.75"> <basevect>1.0 1.0 0.0</basevect> <basevect>1.0 0.0 1.0</basevect> <basevect>0.0 1.0 1.0</basevect> </crystal> <species speciesfile="Al.xml"> <atom coord="0.0 0.0 0.0" bfcmt="0.0 0.0 0.0"></atom> </species> </structure> <groundstate vkloff="0.5 0.5 0.5" ngridk="4 4 4" mixer="msec"></groundstate> <properties> <bandstructure> <plot1d> <path steps="100"> <point coord=" 0.75000 0.50000 0.25000" label="W" /> <point coord=" 0.50000 0.50000 0.50000" label="L" /> <point coord=" 0.00000 0.00000 0.00000" label="GAMMA" /> <point coord=" 0.50000 0.50000 0.00000" label="X" /> <point coord=" 0.75000 0.50000 0.25000" label="W" /> <point coord=" 0.75000 0.37500 0.37500" label="K" /> </path> </plot1d> </bandstructure> </properties> </input>
It describes the structure inside the XML element <structure>. The species file Al.xml contains the information about the type of basis functions to be used inside the muffin-tin spheres. The <groundstate> element defines the parameters for the calculation of the ground state.
Here we want to obtain the band structure of aluminum. The path along the required high-symmetry lines in k space is defined inside the <bandstructure> element.
Execute
To start the calculation execute
# excitingser
in the working directory.
Result
The result is written into the working directory. The advanced tools of exciting allow for high-quality graphics in a single step.
# xsltproc ../../xml/xmlband2agr.xsl bandstructure.xml >bandstructure.agr
# xmgrace bandstructure.agr
Note: The labels from input.xml are used in the xmgrace file without any manual editing.
