[QE-users] Query about optB86b functional

[Mohammad Moaddeli]

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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