[Pw_forum] question about input files in pseudopotential library
jiachenchem at gmail.com
Thu Nov 17 23:01:57 CET 2011
Thank you very much for your answer. For me, the
file_pseudopw='Br.$fct-rrkjus.UPF' is still a little bit confusing, what do
On Thu, Nov 17, 2011 at 4:49 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:
> On Nov 17, 2011, at 22:21 , Jia Chen wrote:
> > tm=.true.
> > [...] As far as I know, tm=.true. means the pseudopotential
> > is in Troullier-Martins form.
> no, it means that the Troullier-Martins pseudization is used
> (instead of the Rabe-Rappe-Kaxiras-Joannopoulos pseudization)
> but not that the pseudopotential is generatedin the semi-local
> form (pseudotype=1)
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> Pw_forum mailing list
> Pw_forum at pwscf.org
Dept of Chemistry
Princeton, NJ 08544
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