Gap values not written

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reinaldo-z
Posts: 3
Joined: Tue Mar 03, 2015 7:47 pm

Gap values not written

Post by reinaldo-z » Wed Sep 07, 2016 1:20 am

Hi.

I'm running a GW calculation for an hydrogenated graphene structure. I followed the GW tutorial (steps 2-8) to find all the convergence values. When I perform the Calculation of the GW corrections for the band gap in gamma (step 9) Abinit does not report any error but it doesn't write the gap values (E^0_gap, E^GW_gap, DeltaE^GW_gap) in the *.out file.

Any idea?

Thanks in advance.

fmondaca
Posts: 2
Joined: Tue Jun 04, 2019 10:26 pm

Re: Gap values not written

Post by fmondaca » Tue Mar 24, 2020 12:37 am

Hi, I have the same problem, but it is for the SnO2 system.

Did you solve it?

iaizo
Posts: 1
Joined: Thu Apr 22, 2021 9:19 pm

Re: Gap values not written

Post by iaizo » Mon May 03, 2021 8:18 am

Hi. i Had the same problem. If you are specifying the bandgap in bdgw, lets say bdgw 4 5, change it to something like

bdgw 3 6 or bdgw 2 7. got the gap values after doing this

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