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

[Andrea Dal Corso]

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
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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