[QE-users] Pseudopotentials - Is this RRKJUS or TM?
dan.gil9973 at gmail.com
Tue Dec 4 18:27:45 CET 2018
Thank you Dr. Mattioli, that clears things up for me!
On Mon, Dec 3, 2018 at 6:47 AM Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:
> Dear Dan
> If I remember well, the rrkj ultrasoft pseudization is built on a
> preliminary norm-conserving pseudization, which can be rrkj (tm=false)
> or troullier-martins (tm=true). The pp type is enforced by
> pseudotype=2 (NC) or pseudotype=3 (US or PAW)
> Dan Gil <dan.gil9973 at gmail.com> ha scritto:
> > Dear QE Users,
> > I am using Si.pbe-n-rrkjus_psl.1.0.0.UPF pseudopotential available on the
> > QE website. The filename suggests that it used RRKJUS to generate the
> > pseudopotential, but the contents of the file (it says "Pseudization
> > troullier-martins") suggests that it used TM instead.
> > Sorry if I am missing something very basic and obvious, but from reading
> > some guides I was under the impression that RRKJUS and TM were mutually
> > exclusive. Where does this pseudopotential belong?
> > Best Regards,
> > Dan Gil
> > PhD Candidate
> > Department of Chemical and Biomolecular Engineering
> > Case Western Reserve University
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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> E-mail: <giuseppe.mattioli at ism.cnr.it>
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