[Pw_forum] Reply: Subject: spin orbit coupling

simone marocchi simone.roz at gmail.com
Tue Jul 8 13:52:04 CEST 2014

Dear Samin, you can find the last full and scalar rel pseudo here
http://qe-forge.org/gf/project/pslibrary/ you have to compile it by your
own (check the svn version of QE that is required ). Spin orbit can not be
used with LSDA but the results are shown according to the total angular
momentum, read this
for further informations. I am working with the rare earths and I had the
same doubts, good luck to us !


> > Message: 4
> > Date: Mon, 7 Jul 2014 14:53:35 +0000
>  >From: "Samin, Adib J." <samin.2 at buckeyemail.osu.edu>
> Subject: [Pw_forum] spin orbit coupling
> To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
> Message-ID: <1404744814430.90768 at buckeyemail.osu.edu>
> Content-Type: text/plain; charset="iso-8859-1"
> Dear Quantum Espresso users,
> I would like to carry out a calculation where I include spin-orbit
> coupling for Neodymium to examine its magnetic properties. It is my
> understanding that fully relativistic pseudopotentials are needed for such
> a calculation.
> Unfortunately, I have not been able to find any relativistic
> pseudopotentials for the two atoms I am interested in (Nd, and Sm).
> I am uncertain how to proceed because I know that the RS coupling scheme
> is commonly used for these atoms and I would expect the orbital
> contribution to be important for the calculation.
> Finally, can spin-orbit coupling be used with LSDA? I ask this question
> because carrying out a spin-orbit calculation in Qunatum Espresso requires
> specifying noncolin=.true.
> I would greatly appreciate any clarifications on this issue.
> Thanks,
> Adib Samin
> Adib Samin
> Graduate Fellow
> The Department of Aerospace and Mechanical Engineering
> The Ohio State University

Simone Marocchi

S3 Center, Istituto Nanoscienze, CNR
via Campi 213/A, 41125, Modena, Italy
Tel: +39 *0592055585*;  Skype: jacobi84
URL: http://www.nano.cnr.it
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