I think the code can use both at the same time, but it doesn't seem to me a
good idea to add VdW interactions twice: once with non-local functionals,
once with semi-empiric corrections
Paolo
On Fri, Oct 27, 2017 at 10:12 PM, Saif Ullah wrote:
> As per my limited
As per my limited knowledge, only one option can be used. vdW-df is
non-local, so it does not need C6 etc.
On Fri, Oct 27, 2017 at 6:10 PM, Eleftheria Gkogkosi
wrote:
> Hello,
>
> Is it acceptable to set input_dft='vdw-DF' and then also use
> vdw_corr='DFT-D' in order to
Hello,
Is it acceptable to set input_dft='vdw-DF' and then also use
vdw_corr='DFT-D' in order to adjust london_c6(1) parameters?
Or does one have to choose between a) non local functions (e.g. vdw-DF)
and b) london correction to the, say, PBE functionals?
--
Eleftheria Gkogkosi
Applied
Dear Eliya,
you have to set vdw_corr value in namelist.
*--*
*Best,*
*Ashkan Shekaari*
*Plasma Physics Research Center*
*Science and Research Branch*
*I A U, 14778-93855 Tehran, Iran.*
On Sun, Oct 9, 2016 at 4:20 PM, Eliya Asmani wrote:
> Dear all
>
> I want to consider
Dear all
I want to consider the Van der Waals (vdw) interactions in my calculations.
I'm using LDA (with Perdew-Zunger parametrization) pseudo potential and
also 5.2.1 version of quantum espresso.
It is OK to use input_dft = 'vdw-df' in input file or another
functionals can be found in this