Hello all,
Below is my input.xml file. I am trying to calculate the density of states for lithium and when I perform the exciting_smp calculation, I get values of 0. Since this should not be possible for lithium, what’s wrong with my input file? I would appreciate a prompt answer, I’m kind of desperate since I need this data for a paper I’m writing. Thanks.
<input>
<title>Lithium</title>
<structure speciespath="/root/exciting/species">
<crystal scale="6.6329">
<basevect>0.0 0.5 0.5</basevect>
<basevect>0.5 0.0 0.5</basevect>
<basevect>0.5 0.5 0.0</basevect>
</crystal>
<species speciesfile="Li.xml" rmt="1.6">
<atom coord="0.00 0.00 0.00"/>
<atom coord="0.5 0.5 0.5"/>
</species>
</structure>
<groundstate ngridk="8 8 8" outputlevel="normal" xctype="GGA_PBE_SOL"> </groundstate>
<properties>
<dos nsmdos="2" nwdos="100000" winddos="-0.3 40" inttype="tetra"> </dos>
</properties>
<xs xstype="TDDFT" ngridk="8 8 8" vkloff="0 0 0" nempty="5" gqmax="3.0" broad="0.04" tevout="true">
<energywindow intv="0.0 40.0" points="10000"/>
<tddft fxctype="ALDA" intraband="true"/>
<qpointset>
<qpoint> 0.0 0.0 0.00 </qpoint>
<qpoint> 0.0 0.0 0.1 </qpoint>
<qpoint> 0.0 0.0 0.20 </qpoint>
<qpoint> 0.0 0.0 0.3 </qpoint>
<qpoint> 0.0 0.0 0.40 </qpoint>
<qpoint> 0.0 0.0 0.5 </qpoint>
<qpoint> 0.0 0.0 0.60 </qpoint>
<qpoint> 0.0 0.0 0.7 </qpoint>
<qpoint> 0.0 0.0 0.80 </qpoint>
<qpoint> 0.0 0.0 0.9 </qpoint>
<qpoint> 0.0 0.0 1 </qpoint>
</qpointset>
</xs>
</input>