[gpaw-users] DFT-D3

[Toma Susi]

Hi,

If this is your need, why don’t you use an explicit van der Waals functional instead..?

-Toma


> On 5 Sep 2017, at 12:00, gpaw-users-request at listserv.fysik.dtu.dk wrote:
> 
> Message: 3
> Date: Mon, 4 Sep 2017 23:12:03 -0400
> From: Taha Salavati-Fard <taha at udel.edu <mailto:taha at udel.edu>>
> To: Eric Hermes <ehermes at chem.wisc.edu <mailto:ehermes at chem.wisc.edu>>,
> 	gpaw-users at listserv.fysik.dtu.dk <mailto:gpaw-users at listserv.fysik.dtu.dk>, Jens J?rgen Mortensen <jjmo at dtu.dk <mailto:jjmo at dtu.dk>>
> Subject: Re: [gpaw-users] DFT-D3
> Message-ID:
> 	<CAEQz-8kivrB40q_yh9puZ8dNd_7W=kz+HtCPzV3ddPBV3Ufzmg at mail.gmail.com <mailto:CAEQz-8kivrB40q_yh9puZ8dNd_7W=kz+HtCPzV3ddPBV3Ufzmg at mail.gmail.com>>
> Content-Type: text/plain; charset="utf-8"
> 
> 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

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