[Pw_forum] Pw_forum Digest, Vol 5, Issue 58

[Somesh Kumar Bhattacharya]

hello Eduardo Menendez,

Thanks a lot for the PP ....................
I will try with this and will report soon incase of any problems
.......................
ciao

Somesh

On Dec 1, 2007 12:00 AM, Eduardo Ariel Menendez Proupin <eariel99 at gmail.com>
wrote:

> Hi,
> Find attached one pseudo for Te. It is not Vanderbilt, but norm conserving
> RRKJ. I had made it ultrasoft before, but there is little difference, as
> long as the 4d electrons are in the core. Exchange correlation is PBE.
> I use it for molecular dynamics setting ecutrho=30,ecutwfc=180, and
> tqr=-true.
>
> Eduardo Menendez
>
>
> 2007/11/30, pw_forum-request at pwscf.org <pw_forum-request at pwscf.org>:
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> >    1. Te pseudopotentials (Somesh Kumar Bhattacharya)
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> > ----------------------------------------------------------------------
> >
> > Message: 1
> > Date: Fri, 30 Nov 2007 11:03:03 +0530
> > From: "Somesh Kumar Bhattacharya" <somesh.kb at gmail.com>
> > Subject: [Pw_forum] Te pseudopotentials
> > To: pw_forum at pwscf.org
> > Message-ID:
> >         <e0e40e0d0711292133s6b27af60k245fd5a9c9210ea8 at mail.gmail.com >
> > Content-Type: text/plain; charset="iso-8859-1"
> >
> > Dear Users,
> >
> > I wish to do some calculations on CdTe clusters using PWSCF. For this I
> > need
> > Vanderbilt USPP  with PBE exchange correlation.
> > For Cd it exist and I can get from the net. But for Te its not there.
> > Can
> > anyone please provide me with the required PP????
> >
> >
> > Regards,
> >
> > Somesh
> >
> > SOMESH KR. BHATTACHARYA                   Ph.no.- (O)+91-
> > 020-25692678-426
> > JUNIOR RESEARCH FELLOW
> > (M)+919921680580
> > DEPT. OF PHYSICS
> > UNIV. OF PUNE
> > GANESHKHIND
> > PUNE-411007
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> > End of Pw_forum Digest, Vol 5, Issue 58
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>
>
>
> --
> Eduardo Menendez
>
>
> --
> Eduardo Menendez




-- 
Somesh Kr. Bhattacharya
Department of Physics,
University of Pune,
Ganeshkhind,
Pune - 411007
INDIA
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