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
