Spin polarized calculations
Posted: Thu Oct 16, 2008 7:33 am
Hi
I've started calculations of system with heavy ions. So I have to take into account spin - orbit coupling (LSORBIT = T, LNONCOLLINEAR = T, ISYM = 0, SAXIS = 0 0 1, ISPIN =2). Have anybody knows why in that case vasp read ISPIN = 1? I see that in my OUTCAR. Is it all right? Because I'm not sure if that results are good.
Thanks in advance
I've started calculations of system with heavy ions. So I have to take into account spin - orbit coupling (LSORBIT = T, LNONCOLLINEAR = T, ISYM = 0, SAXIS = 0 0 1, ISPIN =2). Have anybody knows why in that case vasp read ISPIN = 1? I see that in my OUTCAR. Is it all right? Because I'm not sure if that results are good.
Thanks in advance