Dear all
I calculated energy loss and dielectric function of the BN0.5P0.5 with such input.xml, in the lithium exciting:
<input>
<title>BN0.5P0.5 P-4m2</title>
<structure speciespath="/opt/exciting/species">
<crystal>
<basevect>5.626901 0.0 0.0</basevect>
<basevect>0.0 5.626901 0.0</basevect>
<basevect>0.0 0.0 7.957640</basevect>
</crystal>
<species speciesfile="B.xml" rmt="1.1">
<atom coord="0.00 0.50 0.75"/>
<atom coord="0.50 0.00 0.25"/>
</species>
<species speciesfile="N.xml" rmt="1.6">
<atom coord="0.00 0.00 0.00"/>
</species>
<species speciesfile="P.xml" rmt="1.6">
<atom coord="0.50 0.50 0.50"/>
</species>
</structure>
<groundstate
do="skip"
ngridk="6 6 6"
xctype="GGAPerdew-Burke-Ernzerhof"
gmaxvr="14">
</groundstate>
<xs
xstype="TDDFT"
ngridk="6 6 6"
vkloff="0.05 0.05 0.05"
nempty="20"
gqmax="1.27"
broad="0.0065"
tevout="true">
<energywindow intv="0.0 2.0"
points="1800" />
<tddft
fxctype="ALDA"/>
<qpointset>
<qpoint>0.0 0.0 0.0</qpoint>
</qpointset>
</xs>
</input>
xmgrace shown a direct line for dielectric function versus Energy, and for energy loss too.
I increased k-mesh, but the curves did not change.
Please help me that what is wrong.
Thank you so much.
