[QE-users] Query about optB86b functional

[rekha sharma]

Thank you Sir.

I will do some tests and let you know.

Regards
Rekha

On Thu, Sep 17, 2020, 01:06 Mohammad Moaddeli <mohammad.moaddeli at gmail.com>
wrote:

> This is OK.
> For the case I was working on, no difference between PBE and revPBE
> functionals predicted. So, I used the PBE ones from PSlibrary. Please
> evaluate them for your case.
> See the file <quantum_ESPRESSO>/Modules/funct.f90 and check the lines 84
> to 135 (for qe_6.5 version) for standard labels can be used in "input_dft =
> ...".  For example: vdw-df, vdw-df2-b86r, etc. New options are available in
> qe_6.6, for example: vdw-df3-opt2.
>
> Regards,
>
> Mohammad
>
> ShirazU
>
> On Wed, Sep 16, 2020 at 11:21 PM rekha sharma <rekha1997jpr at gmail.com>
> wrote:
>
>> 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
>>>>>>
>>>>>>
>>>>>
>>>>>
>>>>>
>>>>>
>>>>>
>>>>> _______________________________________________
>>>>> Quantum ESPRESSO is supported by MaX (
>>>>> www.max-centre.eu/quantum-espresso)
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>>>>
>>>> _______________________________________________
>>>> Quantum ESPRESSO is supported by MaX (
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>>>> users mailing list users at lists.quantum-espresso.org
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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
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
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