[QE-users] Query regarding vdW-DF2 functional

[Dhvaneel Visaria]

Hello Prof. Paolo Giannozzi,Thank you for the response. Yes, indeed the
convergence is very smooth with Grimme-D2.But in case of vdW-DF2 functional
with ONCV pseudopotential using the parameter *input_dft='vdW-df2',*  ph.x
does not converge at all. I am worried if I am using vdW-df2 incorrectly.

Thank you.

Regards,
Dhvaneel Visaria
IIT Bombay


On Mon, 21 Sep 2020 at 16:58, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:

> On Mon, Sep 21, 2020 at 1:13 PM Dhvaneel Visaria <
> dhvaneel.visaria at iitb.ac.in> wrote:
>
> this convergence issue did not arise for no vdW functional & Grimme-D2
>> cases
>>
>
> Grimme-D2 has *NO* effect whatsoever on the convergence  of the
> self-consistent procedure.
>
> Paolo
>
>
>
>> What could be the problem?
>>
>> Thanks & Regards,
>> Dhvaneel Visaria
>> IIT Bombay
>>
>> On Mon, 21 Sep 2020 at 15:02, Lorenzo Paulatto <paulatz at gmail.com> wrote:
>>
>>> >   K_POINTS automatic
>>> >    12 12 1 0 0 0
>>> >
>>> k-point grid which have a dimension multiple of 3 are a frequent cause
>>> of troubles for graphene. Also, this is probably too coarse.
>>>
>>> hth
>>>
>>> --
>>> Lorenzo Paulatto - Paris
>>> _______________________________________________
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
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>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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