[Pw_forum] (no subject)

[Paolo Giannozzi]

On Wed, Jul 22, 2015 at 9:13 PM, ashkan shekaari <shekaari at gmail.com> wrote:

> If I import van der Waals correction grimme dftd2 to relaxation of a
> system, get relaxed position, then run a scf calculation without this
> correction and then run a phonon calculation, is it a right calculation?
>
no. More exactly: it is a "right" calculation, performed on a structure
that is not the equilibrium one, so phonons are not correct

Paolo

> Or I have to consider the correction for all calculations?
>
> Kind regards
> Ashkan Shekaari
> Tell: +98 933 459 7122; +98 921 346 7384
>
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-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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