[Pw_forum] optB86b-vdW pseudopotential

[plgong]

you should use "input_dft="vdw-df-ob86".
(see QE/Modules/funct.f90)

在2016-07-27 03:54:41,plgong<plgong at theory.issp.ac.cn>写道：
> 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-Deschênes
> Polytechnique Montréal
> 
> 
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