[Pw_forum] Potassium PBE pseudopotential

Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
Mon Sep 3 04:14:40 CEST 2007

On Sun, 2 Sep 2007, Nicola Marzari wrote:

hi nicola, dmitry,

it is usually not that easy. most of the -ca- (=LDA)
potentials use ifqopt=2, which is not allowed for
GGA functionals. as a consequence of changing that
one frequently has to change a few parameters more
and pay especially attention to negative densities
during pseudization. the potassium potential should
be ok with changing ifqopt to 3 only. it may help
transferability to generate the all-electron
calculation in slightly oxidazed config (+0.5).

cheers and good luck,

NM> Hi Dmitry,
NM> I do not have one (if you get one, do send it to the group, so
NM> we can update the page).
NM> If you do not get any, the simplest would be to generate
NM> one using David Vanderbilt's code.
NM> The input for LDA is on the web, so it's just a matter of
NM> switching the flag from LDA to PBE, and testing it
NM> http://www.physics.rutgers.edu/~dhv/uspp/uspp-cur/Work/019-K/019-K-ca-sp-vgrp/
NM> Let us know,
NM> 			nicola
NM> ---------------------------------------------------------------------
NM> Prof Nicola Marzari   Department of Materials Science and Engineering
NM> 13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
NM> tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu
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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
If you make something idiot-proof, the universe creates a better idiot.

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