Dear all exciting team
I want to calculate electronic properties of Sc2CO2. But the calculation does not work and gives the following error
error(genlofr): degenerate local-orbital functions
for species 1
atom 1
and local-orbital 4
ZGESV returned INFO= 3
I set input.xml, as:
<input>
<title>Sc2co2-scf</title>
<structure speciespath="/opt/exciting/carbon/species">
<crystal scale="5.60174676032">
<basevect> 1.0000000000 -0.5773502700 0.0000000000</basevect>
<basevect> 0.0000000000 1.1547005400 0.0000000000</basevect>
<basevect> 0.0000000000 0.0000000000 13.4938392000</basevect>
</crystal>
<species speciesfile="Sc.xml">
<atom coord=" 0.33333330 0.66666660 0.50382300"/>
<atom coord=" 0.66666660 0.33333330 0.00382300"/>
</species>
<species speciesfile="Sc.xml">
<atom coord=" 0.66666660 0.33333330 0.44149440"/>
<atom coord=" 0.33333330 0.66666660 0.94149440"/>
</species>
<species speciesfile="C.xml">
<atom coord=" 0.00000000 0.00000000 0.46453750"/>
<atom coord=" 0.00000000 0.00000000 0.96453750"/>
</species>
<species speciesfile="O.xml">
<atom coord=" 0.33333330 0.66666660 0.02080500"/>
<atom coord=" 0.66666660 0.33333330 0.52080500"/>
</species>
<species speciesfile="O.xml">
<atom coord=" 0.00000000 0.00000000 0.42367940"/>
<atom coord=" 0.00000000 0.00000000 0.92367940"/>
</species>
</structure>
<groundstate ngridk="12 12 1" rgkmax="8.0" xctype="GGA_PBE_SOL"/>
</input>
Please guide me for this problem.
Thank you so much.
Razieh