[Pw_forum] optB86b-vdW pseudopotential

[Matthieu Fortin-Deschênes]

Thanks for the reply.

So just to be clear, i should:

1)Generate a pseudopotential using the optB86b functional
2)Generate the vdw_kernel_table
3)Specify vdw-df-ob86 in input_dft

Is that correct?

Thanks again

Aldo Ugolotti <a.ugolotti at campus.unimib.it> a écrit :

> You also have to run, just for the first time, the command:
> generate_vdW_kernel_table.x
> 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