Dear Kanak,
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
dielectric constant
(\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.
stefano
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
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