[QE-users] GIPAW PP generation via ld1.x

[Marcelo Albuquerque]

Dear Hooman Asl,

You can find a lot of information on the QE website.
But I'll give some hints to you that I have seen so far...

The documentation for PP generation can be find here:
https://www.quantum-espresso.org/Doc/pseudo-gen.pdf

which can be find here:
https://www.quantum-espresso.org/resources/users-manual/specific-documentation
It is a very good guide by Paolo Giannozzi on this subject.

Also, there is the PSlibrary, a library of inputs for ld1.x well tested and
maintained by Andrea dal Corso, where you can find all sort of input files
for generation of PP. You can manipulate them by verifying how the input
variables change (please, google it... you'll find a lot of on this). Note
that many of those variables are already converged.
This is the web page on PP for QE packages:
https://www.quantum-espresso.org/pseudopotentials/about

Concerning the GIPAW approach for calculations of NMR, you may want to read
this paper (if you do not know it yet):
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.63.245101
"All-electron magnetic response with pseudopotentials: NMR chemical
shifts", by Chris J. Pickard and Francesco Mauri.

I hope it helps you.

Best of luck.

Marcelo Albuquerque

Ph.D. Candidate

Physics Institute

Fluminense Federal University
Niterói/RJ - Brazil



On Fri, May 7, 2021 at 7:01 AM Hooman Asl wrote:

> Greetings,
> I was spending a few days reading guides and manuals for the generation of
> norm-conserving PPs for the calculation of the g-tensor and hyperfine
> splitting of EPR spectra using GIPAW module. I realized that the generation
> of gauge-including PPs has not been discussed at length and all the
> information is limited to the input guide of the ld1.x code. As I'm not an
> expert in PP generation, I appreciate it greatly if someone with relevant
> experience in making GIPAW PPs can provide an input as an example,
> preferably with scalar relativistic or fully relativistic forms.
>
> Thank you very much
> Hooman Asl
> Research Associate, University of Texas at Austin, Austin USA
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