Re: [Pw_forum] Van der Waals interactions

[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 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

[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 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

Re: [Pw_forum] Van der Waals interactions

[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 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