[gpaw-users] gpaw-users Digest, Vol 175, Issue 6

[Mikael Kuisma]

Hi!

So effectively, you want to solve a 2D Poisson using a logarithmic kernel ln |r-r'|, instead of the typical 1/|r-r'| kernel?

There is no direct 2D poisson solver with that kernel in GPAW.  What you could do, is to define a 3D density which is constant in z-direction,
AFAIK, up to possible prefactors, that should give the desired result on xy-plane if one knows what one is doing.

BR,
Mikael

________________________________
From: gpaw-users <gpaw-users-bounces at listserv.fysik.dtu.dk> on behalf of DAMEGARIN SAMBIANI via gpaw-users <gpaw-users at listserv.fysik.dtu.dk>
Sent: Friday, August 9, 2024 12:54 PM
To: gpaw-users at listserv.fysik.dtu.dk <gpaw-users at listserv.fysik.dtu.dk>
Subject: Re: [gpaw-users] gpaw-users Digest, Vol 175, Issue 6


Dear GPAW users,

I have a concern regarding the use of GPAW's Poisson solver. I am constructing my densities from wave functions that are in 2D, and I would like to use this 2D density to solve the Poisson equation. However, the Poisson solver code is designed in such a way that it cannot handle 2D densities. I would like to know how to resolve this issue. Please help me.

SAMBIANI

PhD student

Le ven. 9 août 2024 à 10:27, <gpaw-users-request at listserv.fysik.dtu.dk<mailto:gpaw-users-request at listserv.fysik.dtu.dk>> a écrit :
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Today's Topics:

   1. Re: PAW for Ce (Jens J?rgen Mortensen)


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Message: 1
Date: Thu, 8 Aug 2024 16:19:03 +0200
From: Jens J?rgen Mortensen <jjmo at dtu.dk<mailto:jjmo at dtu.dk>>
To: Desalegn Nigatu <desalegnnigatu at gmail.com<mailto:desalegnnigatu at gmail.com>>,
        gpaw-users at listserv.fysik.dtu.dk<mailto:gpaw-users at listserv.fysik.dtu.dk>
Cc: Thomas Bligaard <tbli at dtu.dk<mailto:tbli at dtu.dk>>
Subject: Re: [gpaw-users] PAW for Ce
Message-ID: <49258d40-ad70-4ff5-92c1-da9031a4df17 at dtu.dk<mailto:49258d40-ad70-4ff5-92c1-da9031a4df17 at dtu.dk>>
Content-Type: text/plain; charset=UTF-8; format=flowed

On 8/4/24 20:47, Desalegn Nigatu via gpaw-users wrote:
> Dear all
>
> Where can i find PAW for Ce?

You can create a PAW-potential for Ce with this command:

   $ gpaw dataset Ce -fPBE -s -r 2.5,2.4,2.4,2.2 -w

Jens J?rgen

> with regards
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