[gpaw-users] DFT-D3

[Taha Salavati-Fard]

Dear Eric and Jens,
Thanks for the replies.
What I want to do is to have the wave function of a system for which the
van der Waals interaction is taken into account in the calculations so that
I could calculate DOS and PDOS on molecular orbitals. Therefore, I'll need
to have .gpw file.
I tried ased3 and it turned out that it gives me the corrected energy not
what I want.
Please let me know if you have any suggestions on this issue.
I'd appreciate your time and consideration.
--Taha



On Mon, Sep 4, 2017 at 7:42 AM, Eric Hermes via gpaw-users <
gpaw-users at listserv.fysik.dtu.dk> wrote:

> I would suggest instead you use the build-in dftd3 calculator in ASE. This
> requires you install Grimme's reference implementation of dftd3 on your
> system. The calculator is documented here:
> https://wiki.fysik.dtu.dk/ase/ase/calculators/dftd3.html
> I wrote both calculators (the one I linked above, and the one Jens
> linked), but the ased3 calculator is very buggy. The new built-in dftd3
> calculator is not parallel, but it is much more robust and uses the
> reference dftd3 implementation.
>
> Eric
>
> -----Original Message-----
> From: gpaw-users-bounces at listserv.fysik.dtu.dk [mailto:gpaw-users-bounces@
> listserv.fysik.dtu.dk] On Behalf Of Jens Jørgen Mortensen via gpaw-users
> Sent: Monday, September 4, 2017 4:30 AM
> To: Taha Salavati-Fard <taha at udel.edu>; gpaw-users at listserv.fysik.dtu.dk
> Subject: Re: [gpaw-users] DFT-D3
>
> On 08/30/2017 01:35 AM, Taha Salavati-Fard via gpaw-users wrote:
> > Dear GPAW users,
> >
> > I am trying to perform some calculations of DFT+D3 method with GPAW.
> > It is almost trivial with VASP as you just add IVDW=12. Can anyone
> > please let me know if there is a way to do DFT+D3 with GPAW?
>
> You can use this:
>
>      https://gitlab.com/ehermes/ased3
>
> Jens Jørgen
>
> > Thanks--Taha
> >
> >
> >
> > _______________________________________________
> > gpaw-users mailing list
> > gpaw-users at listserv.fysik.dtu.dk
> > https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>



-- 
*Taha Salavati-fard*
*PhD Candidate in Physics*
*Department of Physics and Astronomy*

*Department of Chemical and Biomolecular EngineeringCatalyst Center for
Energy Innovation (CCEI)*

*University of Delaware                 Room 305, 217 Sharp Lab *
*Newark, Delaware 19716, **USA*
*Phone:    (+1) 302-831-6381*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20170904/1bf9f948/attachment.html>