On Wed, Jul 22, 2015 at 9:13 PM, ashkan shekaari <[email protected]> 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- 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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