spin specification by FERWE and FERDO
Posted: Mon Jul 10, 2006 6:33 pm
I was trying to use FERWE and FERDO to get a Sulfur atom to converge to the correct electronic ground state. What is the exact notation for FERWE and FERDO.
Say, for Sulfur I have 8 bands: first two bands fully occupied(2s and 2px); then two more singly occupied(2py and 2pz) and 4 more empty bands. Is this the right format?
FERWE = 1 1 0.5 0.5 0 0 0 0
FERDO = 1 1 0.5 0.5 0 0 0 0
Or is this one the correct one:
FERWE = 1 1 1 1 0 0 0 0
FERDO = 1 1 0 0 0 0 0 0
It seems a matter of notation and it isn't clear to me what VASP expects. ( I'm using all the other recomendations like ISPIN=2, NUPDOWN=2, MAGMON=2 and also a ISMEAR=-2 calc., small sigma and gaussian smearing!)
Say, for Sulfur I have 8 bands: first two bands fully occupied(2s and 2px); then two more singly occupied(2py and 2pz) and 4 more empty bands. Is this the right format?
FERWE = 1 1 0.5 0.5 0 0 0 0
FERDO = 1 1 0.5 0.5 0 0 0 0
Or is this one the correct one:
FERWE = 1 1 1 1 0 0 0 0
FERDO = 1 1 0 0 0 0 0 0
It seems a matter of notation and it isn't clear to me what VASP expects. ( I'm using all the other recomendations like ISPIN=2, NUPDOWN=2, MAGMON=2 and also a ISMEAR=-2 calc., small sigma and gaussian smearing!)