[gpaw-users] DFT-D3

[Jens Jørgen Mortensen]

Den 04-09-2017 kl. 13:42 skrev Eric Hermes via gpaw-users:
> 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.

How about changing the link on the ASE front-page to point to the 
ase.calculators.dftd3 module?

Jens Jørgen

>
> 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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