[Pw_forum] optB86b-vdW pseudopotential

Aldo Ugolotti a.ugolotti at campus.unimib.it
Wed Jul 27 12:21:20 CEST 2016

You also have to run, just for the first time, the command:
that will create the database of input functionals and i guess that you
have to copy the database in your local pseudopotential files directory

Good luck,

Aldo Ugolotti
Università degli Studi di Milano-Bicocca

>you should use "input_dft="vdw-df-ob86".
>(see QE/Modules/funct.f90)
>?2016-07-27 03:54:41,plgong<plgong at theory.issp.ac.cn>???
> Hi all,
> I want to make calculations using optB86b-vdW functional. If I
> understand correctly, I just need to specify 'vdw-DF' in input_DFT and
> use a pseudopotentials generated with the optB86b functional?
> If so, is there an available database for optB86b pseudopotentials? I
> wasn't able to find one.
> Otherwise, could you suggest me any good references explaining the
> basics of pseudopotentials and pseudopotential generation?
> Thank you very much
> Matthieu Fortin-Desch?nes
> Polytechnique Montr?al
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