[QE-users] Query about optB86b functional

[rekha sharma]

Dear Sir
Thank you very much for your prompt reply.

I do not find revPBE PPs on the QE PPs webpage.

How can I generate these?

Or simply I can use below with PBE PPs.
!  vdw_corr='Grimme-D3',  (optB86b with vdw_corr did not work so I removed
it)
  input_dft='vdW-DF-ob86',

Thank you very much.

Rekha

On Wed, Sep 16, 2020 at 11:53 PM Mohammad Moaddeli <
mohammad.moaddeli at gmail.com> wrote:

> Dear Rekha,
>
> You do not need to generate the vdW table. It is on-the-fly in new
> versions of quantum ESPRESSO. To the best of my knowledge, you should use
> revPBE pseudo-potentials for vdW-optB86b functional. Check the paper on
> this functional. However, I always use PBE ones. but, remember not to use
> LDA + vdW (semi-empirical or ab-initio) for considering long-range
> interactions.
>
> see for example:
> https://journals.aps.org/prb/abstract/10.1103/PhysRevB.83.195131
> https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.91.126402
>
>
> Best,
>
> Mohammad
>
> ShirazU
>
> On Wed, Sep 16, 2020 at 10:34 PM rekha sharma <rekha1997jpr at gmail.com>
> wrote:
>
>> Dear Sir,
>> This is in connection with my previous email (how to use optB86b).
>>
>> Version of QE is 6.5.
>>
>> After a detailed search I found that I need to generate vdW_kernel_table
>> using
>>
>> * generate_vdw_kernel_table.x*
>>
>> and then keep that table in the directory where we keep our PPs and then
>> we can use regular PPs with
>>
>> !  vdw_corr='Grimme-D3',  (optB86b with vdw_corr did not work so I
>> removed it)
>>   input_dft='vdW-DF-ob86',
>>
>> But I am not getting * generate_vdw_kernel_table.x on my system.*
>> How can I get it?
>>  Do I need to install some other libraries for it?
>>
>> Please help me.
>>
>> Thank you very much.
>>
>> Rekha
>>
>>
>>
>>
>>
>> On Wed, Sep 16, 2020 at 12:22 PM rekha sharma <rekha1997jpr at gmail.com>
>> wrote:
>>
>>> Dear Users,
>>> I want to simulate a carbon based layered materials where I want to
>>> use optB86b functional.
>>>
>>> I use:
>>>
>>> !  vdw_corr='Grimme-D3',  (optB86b with vdw_corr did not work so I
>>> removed it)
>>>   input_dft='vdW-DF-ob86',
>>>
>>> Can someone please confirm whether the regular Pseudopotentials
>>> available on Quantum Espresso Web-Page works  or for optB86b functional I
>>> need some other PPs?
>>>
>>>
>>> Thank you very much,
>>>
>>> Best regards
>>> Rekha
>>>
>>>
>>
>>
>>
>>
>>
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