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

[Ryky Nelson]

Ah, I see! It does help. :) Thank you very much!

Best,
Ryky




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

On Mon, Oct 3, 2016 at 3:35 PM, Andrea Dal Corso <dalcorso at sissa.it> wrote:

> It is the small component of the radial atomic wavefunction Q(r).
> It is explained in appendix A of PRB 82, 075116 2010.
>
> HTH,
>
> Andrea
>
>
> On Mon, 2016-10-03 at 15:18 +0200, Ryky Nelson wrote:
> > 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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> > >
> > > --
> > > 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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> --
> 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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