[Pw_forum] ph with vdw-dft
stefano de gironcoli
degironc at sissa.it
Wed Sep 2 16:17:44 CEST 2015
vdW-D is an empirical correction added to the energy of a DFT calculation.
If you are looking for the electronic contribution to the static
(\epsilon_\infty) there is no contribution to it coming from vdW-D.
So you can compute it by just switching off the vdW-D option.
However, if ionic relaxation is to be included (\epsilon_0), phonons are
needed and vdW-D is
currently not implemented.
On 29/08/2015 17:36, Kanak Datta wrote:
> Dear researchers
> I want to calculate the static dielectric constant for multilayer
> MoS2. I have been using vdw corrected DFT method for relaxation and
> scf calculations. However while using ph package, I am getting the
> following message
> " Error in routine phq_readin (1):
> The phonon code with DFT-D is not yet available"
> I am using version 5.1.2 for my calculations.
> Is there a way that I can use ph package with vdw corrected DFT method
> for static dielectric constant calculation?
> Thanks in advance
> Kanak, EEE, BUET
> Pw_forum mailing list
> Pw_forum at pwscf.org
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