g the QE PP
> code, and
> could make it available (no guarantees, of course!).
>
> -Paul
>
>
>
> --
> From: "Stefano de Gironcoli"
> Sent: Thursday, August 26, 2010 12:21 AM
> To: "PWSCF Forum"
> Cc: "Stefano Fabris&quo
Hi Stefano,
Thank you very much for sharing your data. After searching the literature, I
also see DFT+U is a solution for the elements having f-electrons. One other
solution that I think it might also work is to use hybrid functional.
Best,
Trinh
On 8/31/10 6:09 AM, "Stefano Fabris" wrote:
gt;
>
>
> --
> From: "Stefano de Gironcoli"
> Sent: Thursday, August 26, 2010 12:21 AM
> To: "PWSCF Forum"
> Cc: "Stefano Fabris"
> Subject: Re: [Pw_forum] Praseodymium Pseudopotential(s)
>
&g
On Thu, Aug 26, 2010 at 06:11:26PM -0700, w2agz wrote:
> You mentioned "...posting pseudos on the web"...is it possible for QE users
> to submit PPs they've found handy to the QE Wiki? I constructed a PP
> favoring the Cu 3d9 4s2 configuration which I found very useful for
> calculating ground
Dear Paul,
I inquired Paolo Giannozzi and he said that, in view of the very few
contributions we add so far, there isn't a working web procedure where
to upload pseudopotentials automatically.
If you send me the Cu pseudo you have generated (including any info
that you think can be useful
able (no guarantees, of course!).
-Paul
--
From: "Stefano de Gironcoli"
Sent: Thursday, August 26, 2010 12:21 AM
To: "PWSCF Forum"
Cc: "Stefano Fabris"
Subject: Re: [Pw_forum] Praseodymium Pseudopotential(s)
> Dear
Thanks, Derek,
I'll download your Abinit PPs and let you know the results. It will be a
while, though.
I also hope Paolo will "wave his wand" as well!
Regards, -Paul
From: Derek Stewart
Sent: Wednesday, August 25, 2010 7:06 PM
To: PWSCF Forum
Subject: Re: [Pw_foru
Dear Paul,
I have no experience with Praseodymium but have been involved in some
calculations with Cerium that shares with it the mixed valence nature.
Stefano Fabris (here in cc) generated a couple of pseudopotentials
that were successfully used in a number of studies. He can send you
mo
Hi Paul,
I know of two Abinit pseudopotentials for Pr (one Troullier-Martins and
another Hartwigsen-Godecker-Hutter one). I have included them in the
database of pseudopotentials I am constructing at Cornell. You can find
them here:
http://charter.cnf.cornell.edu/psplist.php?element=Pr
Wi
Ciao Tutti (especially Paolo, Mateo etc.),
OK, I've been away for a while, busy with energy issues and trying to
understand why Alex Mueller may have been on the right track wrt to explaining
why high temperature superconductivity manifests in the copper oxide
perovskites. PW_FORUM is not t
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