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
