[Wien] optic with hf

tran at theochem.tuwien.ac.at tran at theochem.tuwien.ac.at
Mon Jun 15 21:46:59 CEST 2015


You need -hf for joint as well: x joint -hf

F. Tran

On Mon, 15 Jun 2015, pavel.ondracka at email.cz wrote:

> Dear Wien2k mailing list,
> what is the needed procedure to run optic after hybrid calculation?
> I've tried:
> x lapw2 -hf -fermi
> x optic -hf
> after  "run_lapw -hf -p" succesfully finished (calculated :GAP value is looking good, when compared to plain PBE), however the dielectric function does not
> shift to higher energies (in comparison to the PBE run).
> Best regards
> Pavel Ondračka

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