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]>
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