[gpaw-users] DFT-D3

[Eric Hermes]

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 at 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
>
>
>
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