[QE-users] Problems with Fe ONCV pseudopotential

[Paolo Giannozzi]

On Wed, Sep 30, 2020 at 2:30 PM mkondrin <mkondrin at hppi.troitsk.ru> wrote:

May be "ONCV potentials" link in the QE site
> (https://www.quantum-espresso.org/pseudopotentials) should be upgraded?
>

the previous link was selected because it provided PP files with
pseudo-atomic orbitals. The last point of the README of
https://github.com/pipidog/ONCVPSP contains this statement, that seems to
explain what happened and why:

* Use at your own risk! Although I used exactly the same input parameters
as in the original ABINIT and SG15 database to regenerate ONCVPSPs in UPF
format, the ONCVPSP code I used was v3.x where the original ABINIT and SG15
database were generate by v2.x. Therefore, the calculated results could be
different. You should always double check your results carefully.

Anyway, I have reverted the link to the original one (but won't answer
complaints that "projwfc.x doesn't work" and the like)

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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