[Pw_forum] spin splitting

[Gabriele Sclauzero]

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