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
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magal
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Spin polarized calculations
Last edited by magal on Thu Oct 16, 2008 7:33 am, edited 1 time in total.
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admin
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Spin polarized calculations
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.
Last edited by admin on Thu Oct 16, 2008 9:47 am, edited 1 time in total.
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magal
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Spin polarized calculations
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?
Last edited by magal on Wed Oct 22, 2008 11:08 am, edited 1 time in total.