Dear Developers,
I want to do G0W0 calculations on top of groundstate, (I already converged the local orbitals and all necessary convergence for gw and groundstate), but now for “corefleg” parameter I selected “all” cause i am going to calculate a core-state calculations. But every time I have this error: Segmentation fault (core dumped)
I used to did this calculations without any error. But last time I selected “corefleg=xal”
I attached for you my input file and how i converged the local orbitals for my structure.
Please let me know what’s wrong in input or …?!
i am looking forward your response,
Best regards,
Nasrin
<crystal scale="1.0">
<basevect> 2.9073544042389039 -5.0356855438673183 0.0000000000000000 </basevect>
<basevect> 2.9073544042389039 5.0356855438673183 0.0000000000000000 </basevect>
<basevect> 0.0000000000000000 0.0000000000000000 19.0547536198665917 </basevect>
</crystal>
<species speciesfile="C.xml">
<atom coord=" 0.00000000000000 0.00000000000000 0.18784000000000 "/>
<atom coord=" 0.00000000000000 0.00000000000000 0.68784000000000 "/>
<atom coord="0.33333300000000 0.66666700000000 0.43671000000000 "/>
<atom coord="0.66666700000000 0.33333300000000 0.93671000000000 "/>
</species>
</species>
<gw
taskname="g0w0"
ngridq="4 4 4"
nempty="300"
ibgw="1"
nbgw="120"
coreflag="all"
>
<mixbasis
lmaxmb="3"
epsmb="1.d-4"
gmb="1.0"
></mixbasis>
<freqgrid
nomeg="16"
></freqgrid>
and converged local orbitals for C and Si:
<?xml version="1.0" encoding="UTF-8"?>
<\lo>
<\lo>
<\lo>
<\lo>
.....................................................................................................
<?xml version="1.0" encoding="UTF-8"?>