[QE-users] Pseudopotentials for magnetized computations

[MARRAZZO ANTIMO]

Dear Miles,

Perhaps you could start by giving a look at the extensive tests (equation of states, phonons, cohesive energy, pressure, electronic bands) that we performed when we built the SSSP library and protocol https://www.materialscloud.org/discover/sssp/table/efficiency. In particular, according to our SSSP protocol, the GBRV v1.2 and v1.4 libraries indeed seem to be the best pseudopotentials for Ni https://www.materialscloud.org/discover/sssp/plot/efficiency/Ni , among the libraries we tested at least, especially in terms of how the equation of state matches all-electron reference data (the “delta” factor”).

All the libraries tested in the SSSP are scalar relativistic, but several of those and other libraries have also a fully relativistic version, including the pslibrary (PAW/US https://dalcorso.github.io/pslibrary/), the SG15 (norm conserving, http://www.quantum-simulation.org/potentials/sg15_oncv/) and the PseudoDojo (norm conserving, http://www.pseudo-dojo.org).

HTH.

Antimo


Antimo Marrazzo
Physics Department
University of Trieste
Strada costiera 11
34151 Trieste (Italy)

Il giorno 1 nov 2022, alle ore 05:55, Johnson, Miles R. <mjohnso7 at caltech.edu<mailto:mjohnso7 at caltech.edu>> ha scritto:

Hi all,

I'm doing various computations for NiPS3, which is antiferromagnetic so the bulk of my computations are spin polarized. I was reading through the paper on GBRV pseudopotentials by David Vanderbilt's group, and they "recommend significant testing before using any pseudopotential in detailed magnetic calculations" while noting that their pseudopotentials did not perform super well for NiO at least partially due to complications with computing the magnetic properties of Ni. They also say the pseudopotentials were made without spin-orbit interactions, which I think may be important in my case (one paper suggests it as a cause for magnetic anisotropy).

Does anyone have suggestions for how to choose and test pseudopotentials when trying to do detailed magnetic computations? I would think a fully relativistic potential is best, but at first glance looking at the qe webpage (https://www.quantum-espresso.org/other-resources/), Don Hamann's code seems to be the only choice for those. Could other pseudopotentials potentially be better for my spin-polarized computations? How do I test their viability?

Any advice is welcome.

Thanks!
-Miles

---
Miles Johnson
Applied Physics PhD candidate
California Institute of Technology
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