how to combine PBE+U and GW approximation (G0W0)

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how to combine PBE+U and GW approximation (G0W0)

Postby alekos » Thu Sep 26, 2019 1:22 am


I am trying to perform G0W0@PBE+U calculations. In order to do these I am including the LDA+U keyword in the INCAR file for the GW calculation. I am not sure if this is the correct approach beacuse I get the following error:

LDA+U in combination with GW calculations causes a double
counting of unidentifiable many-body perturbation terms.

I performed the same calculations by omitting the above mentioned keywords and I obtained an OUTCAR file without errors and I got different values compare to those obtained with the first approach.

So, should I put the LDA+U keywords?
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