Re: [Pw_forum] Van der Waals interactions

2017-10-27 Thread Paolo Giannozzi
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

Re: [Pw_forum] Van der Waals interactions

2017-10-27 Thread Saif Ullah
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

[Pw_forum] Van der Waals interactions

2017-10-27 Thread Eleftheria Gkogkosi
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

Re: [Pw_forum] Van der Waals interactions

2016-10-09 Thread ashkan shekaari
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

[Pw_forum] Van der Waals interactions

2016-10-09 Thread Eliya Asmani
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