[QE-users] Query regarding vdW-DF2 functional

[Paolo Giannozzi]

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
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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
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