[Pw_forum] question about input files in pseudopotential library
jiachenchem at gmail.com
Thu Nov 17 23:15:52 CET 2011
I see, really appreciate it.
On Thu, Nov 17, 2011 at 5:05 PM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:
> In data 17 novembre 2011 alle ore 22:21:01, Jia Chen
> <jiachenchem at gmail.com> ha scritto:
> > As far as I know, tm=.true. means the pseudopotential is in
> > *Troullier-Martins form.
> > But I guess the intention of this input file is to make USPP in RRKJ
> > form, and I havn't seen many USPP in **Troullier-Martins form. I wonder
> > it is my misunderstanding or a small mistake in the input file. Thank
> > you very much.*
> Ultra-soft pesudopotentials are build on top of a very hard
> norm-conserving pseupotential; this is not the original formulation by
> Vanderbilt, but as far as I know, widely used and accepted nowadays.
> In this specific case, the norm-conserving pseudo uses the
> Troullier-Martins formulation.
> best regards
> Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Université Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www: http://www.impmc.upmc.fr/~paulatto/
> mail: 23-24/4é14 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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Dept of Chemistry
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