[Pw_forum] documentations or references of (UPF) PAW potentials

[Ryky Nelson]

Thanks, Andrea, I really appreciate it. Please do let me know, by any
chance, you know some other documentations related to this issue,
especially the UPF format for relativistic cases.

I've been trying to understand the role of the relativistic all-electron
partial waves (PP_AEWFC_REL) in the UPF file, but found no description
about it in a QE webpage: http://www.quantum-es
presso.org/pseudopotentials/unified-pseudopotential-format/

Best,
Ryky




--------------------------------------------
Ryky Nelson
Institut für Anorganische Chemie
RWTH Aachen University

On Mon, Oct 3, 2016 at 11:58 AM, Andrea Dal Corso <dalcorso at sissa.it> wrote:

> Relativistic PAW PPs are described here:
> Phys. Rev. B 82, 075116 (2010).
> Some examples are in:
> Phys. Rev. B 86, 085135 (2012)
>
> Relativistic US PPs are described here:
> Phys. Rev. B 71, 115106 (2005).
>
> Andrea
>
> On Mon, 2016-10-03 at 10:41 +0200, Ryky Nelson wrote:
> > Dear all,
> >
> > I was wondering if any of you could direct me to any (detailed)
> > documentations of or references to (UPF) PAW potentials used in Quantum
> > Espresso, especially for the relativistic (spin-orbit) cases.
> >
> > Thank you!
> >
> > Best,
> > Ryky
> >
> >
> >
> > --------------------------------------------
> > Ryky Nelson
> > Institut für Anorganische Chemie
> > RWTH Aachen University
> > _______________________________________________
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> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
> Andrea Dal Corso                    Tel. 0039-040-3787428
> SISSA, Via Bonomea 265              Fax. 0039-040-3787249
> I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it
>
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