[gpaw-users] gpaw-users Digest, Vol 175, Issue 9

Sun Aug 11 18:14:33 CEST 2024

Dear professor  Mikael,

Thank you for your explanation. I am trying to implement this approach, but
I am encountering difficulties. Could you provide me with a concrete
example of code to help me better understand? And yes, I do want to
consider the Coulomb interaction between two line charge elements.

Thank you in advance for your help.

Best regards,

PhD student

Le sam. 10 août 2024 à 10:28, <gpaw-users-request at listserv.fysik.dtu.dk> a
écrit :

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>    1. Re: gpaw-users Digest, Vol 175, Issue 6 (DAMEGARIN SAMBIANI)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 9 Aug 2024 14:25:54 +0000
> From: DAMEGARIN SAMBIANI <sambianidamegarin at gmail.com>
> To: Mikael Kuisma <kuisma at dtu.dk>
> Cc: "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
> Message-ID:
>         <CAJnjcbE=
> 6_SF6HOWWLQWapyZJ7z3EYm_vrsALYYfvY3uHFnBag at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Re: Poisson GPAW
> Dear professor  Mikael,
>
> Thank you for your explanation. I am trying to implement this approach, but
> I am encountering difficulties. Could you provide me with a concrete
> example of code to help me better understand? And yes, I do want to
> consider the Coulomb interaction between two line charge elements.
>
> Thank you in advance for your help.
>
> Best regards,
>
> PhD student
>
> Le ven. 9 ao?t 2024 ? 14:07, Mikael Kuisma <kuisma at dtu.dk> a ?crit :
>
> > Hi!
> >
> > >How can one physically explain adding a third direction that will be
> > constant?
> >
> > The constant direction will have a zero second derivative, thus the 3D
> > Laplacian operator will be effectively 2D. Physically, 2D poisson is
> > equivalent to solving 3D poisson with line charges defined by the
> > 2D-density (is this what you actually want, Coulomb interaction of two
> line
> > charge elements?).
> >
> > You can choose the Poisson solver depending on your required boundary
> > conditions, but the constant direction should be periodic.
> >
> > BR,
> > Mikael
> >
> > ------------------------------
> > *From:* DAMEGARIN SAMBIANI <sambianidamegarin at gmail.com>
> > *Sent:* Friday, August 9, 2024 3:53 PM
> > *To:* Mikael Kuisma <kuisma at dtu.dk>
> > *Cc:* 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 professor Mikael,
> >
> > Thank you for your response. This means that I need to construct my
> > density in a 3D space. How can one physically explain adding a third
> > direction that will be constant? My density is constructed as follows:
> > ?=????. The values of ? are obtained from the shifted matrix:
> > [E?S?H?self]??=eigenvalue?eigenvector, from the self matrix.
> Additionally,
> > could you recommend a Poisson code that I could use.
> >
> > SAMBIANI
> > PhD student
> >
> > Le ven. 9 ao?t 2024 ? 11:45, Mikael Kuisma <kuisma at dtu.dk> a ?crit :
> >
> > 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 ao?t 2024 ? 10:27, <gpaw-users-request at listserv.fysik.dtu.dk>
> a
> > ?crit :
> >
> > Send gpaw-users mailing list submissions to
> >         gpaw-users at listserv.fysik.dtu.dk
> >
> > To subscribe or unsubscribe via the World Wide Web, visit
> >         https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
> > or, via email, send a message with subject or body 'help' to
> >         gpaw-users-request at listserv.fysik.dtu.dk
> >
> > You can reach the person managing the list at
> >         gpaw-users-owner at listserv.fysik.dtu.dk
> >
> > When replying, please edit your Subject line so it is more specific
> > than "Re: Contents of gpaw-users digest..."
> >
> >
> > Today's Topics:
> >
> >    1. Re: PAW for Ce (Jens J?rgen Mortensen)
> >
> >
> > ----------------------------------------------------------------------
> >
> > Message: 1
> > Date: Thu, 8 Aug 2024 16:19:03 +0200
> > From: Jens J?rgen Mortensen <jjmo at dtu.dk>
> > To: Desalegn Nigatu <desalegnnigatu at gmail.com>,
> >         gpaw-users at listserv.fysik.dtu.dk
> > Cc: Thomas Bligaard <tbli at dtu.dk>
> > Subject: Re: [gpaw-users] PAW for Ce
> > Message-ID: <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
> > > _______________________________________________
> > > gpaw-users mailing list
> > > gpaw-users at listserv.fysik.dtu.dk
> > > https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
> >
> >
> >
> > ------------------------------
> >
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> >
> > End of gpaw-users Digest, Vol 175, Issue 6
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> >
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