Thank you Dr. Mattioli, that clears things up for me! On Mon, Dec 3, 2018 at 6:47 AM Giuseppe Mattioli < [email protected]> 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) > HTH > Giuseppe > > Dan Gil <[email protected]> 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 > used: > > 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 > Via Salaria Km 29,300 - C.P. 10 > I-00015 - Monterotondo Scalo (RM) > Mob (*preferred*) +39 373 7305625 > Tel + 39 06 90672342 - Fax +39 06 90672316 > E-mail: <[email protected]> > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users >
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