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Spin polarized calculations

Posted: Thu Oct 16, 2008 7:33 am
by magal
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

Spin polarized calculations

Posted: Thu Oct 16, 2008 9:47 am
by admin
for SOC, non-collinear magnetism has to be used, due to the coupling to the orbital moments. Therefore the spins are not just up and down (ISPIN=2), but 4-component spinors are used instead. Please ignore the ISPIN=1 in this case, VASP correctly switches to the correct spinors automatically if LSORBIT is set.

Spin polarized calculations

Posted: Wed Oct 22, 2008 11:08 am
by magal
When I calculate the band structure for PbTe taking into account the spin-orbit interaction I observe an interchange of the symmetry character of the VBM and CBM at the L point. I was thinking about controlling so coupling to check how it's behave for its different values. Is there any possibility to change the value?