Re: [Pw_forum] Van der Waals interactions
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 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 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 Mathematics & Physics Dept. >> National Technical University of Athens >> http://users.ntua.gr/elefthe >> ___ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Van der Waals interactions
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 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 Mathematics & Physics Dept. > National Technical University of Athens > http://users.ntua.gr/elefthe > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Van der Waals interactions
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 Mathematics & Physics Dept. National Technical University of Athens http://users.ntua.gr/elefthe ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Van der Waals interactions
Dear Eliya, you have to set vdw_corr value in &SYSTEM 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 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 file: > > "Modules/funct.f90" > > Thanks > > Eliya Asmani, > Postdoctoral Researcher > School of Physics, Institute for Research in Fundamental Sciences (IPM) > Tehran, Iran > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Van der Waals interactions
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 file: "Modules/funct.f90" Thanks Eliya Asmani, Postdoctoral Researcher School of Physics, Institute for Research in Fundamental Sciences (IPM) Tehran, Iran ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum