input file is as fallowing
<input noNamespaceSchemaLocation="/home/shiv/exciting-He/exciting/xml/excitinginput.xsd" xsltpath="/home/shiv/exciting-He/exciting/xml/" scratchpath="/tmp/chm/1" >
<title>CsI</title>
<structure primcell="true" speciespath="/home/shiv/exciting-He/exciting/species/" autormt="true" >
<crystal>
<basevect> 8.63038 0.00000 0.00000</basevect>
<basevect> 0.00000 8.63038 0.00000</basevect>
<basevect> 0.00000 0.00000 8.63038</basevect>
</crystal>
<species speciesfile="Cs.xml" >
<atom coord="0.0000 0.0000 0.0000" bfcmt="0.0 0.0 0.0" />
</species>
<species speciesfile="I.xml" >
<atom coord="0.5000 0.5000 0.5000" bfcmt="0.0 0.0 0.0" />
</species>
</structure>
<groundstate lradstep="2" swidth="0.005" xctype="GGAPerdew-Burke-Ernzerhof" ngridk="10 10 10" tforce="true" rgkmax="8" nempty="10" isgkmax="1" />
<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>
problem in bandstructure calculation of CsI
Summary:
Dear users and developers
I am facing problem while calculating bandstructure of CsI. Top of valence band is not at 0 energy. Also i would like to know how to increase energy window.
Thank you