Thanks a lot Grabiele. My Trinh
> > > vtmtrinh at caltech.edu wrote: >> Thanks a lot for your help. >> >> Also, I have another question. How is the spin-orbit implemented in QE, >> i.e. is there any approximation. In other words, could you give me the >> ref that QE is based on (if any). I am looking for the part of the code >> that ralted to the spin-orbit, but so far, I still could not locate it. >> I >> appreciate if you could let me know. > > The SO coupling is dealt with through the use of special pseudopotentials > (called > "fully-relativistic"), hence only contributions in the core regions are > retained (since > they are by far the most important). > The way these PPs are built is described in > Phys. Rev. B 71, 115106 (2005) > > If you want deeper details about all the theory beyond noncollinear and SO > in QE, I can > point you to Andrea Dal Corso's webpage > http://people.sissa.it/~dalcorso/ > who is the main developer of that part of the code. You'll find detailed > lecture notes and > a list of references therein. > > Regards, > > GS > >> >> Best, >> > > -- > > > o ------------------------------------------------ o > | Gabriele Sclauzero, PhD Student | > | c/o: SISSA & CNR-INFM Democritos, | > | via Beirut 2-4, 34014 Trieste (Italy) | > | email: sclauzer at sissa.it | > | phone: +39 040 3787 511 | > | skype: gurlonotturno | > o ------------------------------------------------ o > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
