[Pw_forum] Pw_forum Digest, Vol 5, Issue 58

[Axel Kohlmeyer]

hi!

just a quick remark before you are wondering about the results.

a) it looks like it should be ecutwfc=30
b) for norm-conserving pseudopotentials there is no reason to
    use a density cutoff higher than 4x the wavefunction cutoff.
  => thus ecutrho=120 should sufficient. if not, you'll have to increast both
    ecutwfc and ecutrho.

...and of course the "hardest" pseudopotential and whether you do have
an USPP for another element determines the ultimate choice.

best regards,
     axel.

On Dec 1, 2007 12:21 AM, Somesh Kumar Bhattacharya <somesh.kb at gmail.com> wrote:
> 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)
> > >
> > >
> > > ----------------------------------------------------------------------
> > >
> > > 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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>



-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
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