[Pw_forum] Carbon Pseudo-potential
akohlmey at cmm.chem.upenn.edu
Wed Apr 29 03:21:22 CEST 2009
On Tue, 2009-04-28 at 17:28 -0700, antonio aliano wrote:
> Dear Pwscf users,
> I'm looking for a PBE Norm-conserving Pseudopotential for Carbon; On
> the quantum espresso web page i found a lot of pseudopotentials for
> carbon but I didn't find any PBE-norm-conserving.
just do one yourself. carbon is rather uncritical, and use
a cutoff of either 1.0 a.u. for a "hard" or 1.4 a.u. for a
"soft" NC potential. or something in between. if you are
willing to do some checks, i can send you an archive of similarly
created files with a precursor of the atomic code that is
in Q-E. they are converted to UPF, though, but i cannot
guarantee they work and i don't have time to test them
properly. just let me know.
> It sound strange to me, but i could not find it. So i wonder if anyone
> knows if there is aparticular reason for that or if anyone know other
> repository or database where it is possible to find a PBE Carbon
> pseudopotential (.UPF).
> Sorry for the trivial question,
> Have a good day,
> Pw_forum mailing list
> Pw_forum at pwscf.org
Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu
Center for Molecular Modeling -- University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
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