spin-orbit couplings including in calculation

[sdwang]

Dear all,
I have to consider the spin-orbit couplings in some metal included systems, however, the pseudpotentials with LDA and norm-conserving pp. including full-relativistic effect are seldom in QE web site. How could one solve the
pseudo issue including full-relativistic effect with LDA and norm-conserving pp.?

Thanks!

Shudong

[Vahid]

You can download rel-pz.0.3.1.tgz from the following website: http://theossrv1.epfl.ch/Main/Pseudopotentials. The file includes norm-conserving LDA full-relativistic pseudopotentials. Also available are the PBE counterparts.

Alternatively, you can use sg15_oncv_upf_2015-10-07.tar.gz from the following website: http://www.quantum-simulation.org/potentials/sg15_oncv/. The PSPs are not full-relativistic. However, you can use the code ONCVPSP from http://www.mat-simresearch.com to convert them to full-relativistic. These PSPs are PBE.

Cheers,

Vahid

[sdwang]

Thank you Vahid,
Could the PBE functional be used in the EPW since I noticed most of the calculations are performed under LDA.

Thanks!

Shudong

[Vahid]

Dear Shudong,

I have used PBE functional with EPW. So, yes it can be used. The important thing is to be able to get correct electron/phonon band structures from EPW. And to get structural parameters that are more consistent with the experiment.

Cheers,

Vahid