[Pw_forum] question about spinors

[Paolo Giannozzi]

On Aug 21, 2012, at 23:55 , Alexey Akimov wrote:

> I try to understand the format of the wavefunction in case of spin- 
> polarization
> (nspin=4, spinorb=.true. (or something similar))

KS orbitals  for the spin-orbit case have coefficient on a basis of  
NPW plane
waves with spin up, NPW plane waves with spin down. The dimension of the
orbitals is 2*NPWX >= 2*NPW, so there can be empty coefficients in the
middle.

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222