On Tue, 2013-04-16 at 16:57 +0100, Abdeslam HOUARI wrote: > Dear Ricardo; > > Sorry to reply late... I think that according to the excellent paper > of A. Dal Corso that you mentioned, it depends on the PP that you use. > If you use for example a Fully Relativistic PP, so its OK for > spin-orbit and other terms ! > > The implementation concerns rather the ld.x code (to generate PP). > > Cheers; > > Abdeslam > > > > 2013/4/9 Ricardo Mendes Ribeiro <ricardo at fisica.uminho.pt> > Hello > > I would like to confirm if the noncolinear calculations that > are implemented in > Quantum Espresso are the ones described by Andrea Dal Corso in > PRB 82, > 075116 (2010), > section II on Relativistic Spin-Density Functional Theory. > > In particular, whether only the nonrelativistic limit is > implemented > (Pauli equations), > or the spin-orbit , Darwin and mass-velocity terms are also > included.
Eqs. 51-53, Pauli type KS equations described in Sec V of PRB 82 075116 are implemented. Eqs. 39-41 are not. Eqs. 51-53 include Darwin, spin-orbit and mass velocity inside the PAW spheres but not outside. These equations correspond to fully relativistic PPs while scalar relativistic PPs use the equations of Sec. III. Andrea > Thank you very much. > > -- > ----------------------------------- > Ricardo Mendes Ribeiro > http://hawk.fisica.uminho.pt > Universidade do Minho, Portugal > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > ============================================== > Abdesalem HOUARI > ------------------------------------------------------------------------------------------- > Department of physics, Theoretical Physics Laboratory > University of Bejaia-06000. Algeria. > E-mail: abdeslam.houari at univ-bejaia.dz & habdeslam at gmail.com > https://sites.google.com/site/houariabdeslam/homepage > =============================================== > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- 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
