On Wed, Sep 30, 2020 at 2:30 PM mkondrin <mkond...@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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