[QE-users] Query about optB86b functional

[rekha sharma]

Here I found revPBE PPs:
http://theossrv1.epfl.ch/Main/Pseudopotentials

So it is okay to use revPBE PPs from above link with
  input_dft='vdW-DF-ob86',

Or I need some more inputs to be inserted in the input file.

Please confirm.

Thank you very much.


On Thu, Sep 17, 2020 at 12:07 AM rekha sharma <rekha1997jpr at gmail.com>
wrote:

> 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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>>
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>
>
>
>

-- 




Best wishes

Ms. Rekha
Teaching Assistant,
Department of Physics
RK college, Jaipur, India
Mob.: +11 90-95 790 71 697
Email: rekha1997jpr at gmail.com
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