I have introduced soc in VASP and I am getting these changes in the bandstructure when I change the SAXIS from 110 (0 deg) to 010(45 deg), also my magmom is in z direction . You can see, near the fermi energy (0 eV). Moreover, it is a calculation of thin film with a substrate MgO. The bands get kindoff splitted. What is actually happening in this?
P.S.- need articles for spin orbit coupling in solids
Hi Mohit Verma
If your crystal structure is cubic, then ideally SAXIS = 0 0 1 or 0 1 0 or 1 0 0 shouldn't make any difference. But, be careful with the MAGMOM flag.
Suppose if you are taking the default value of SAXIS say 001, then you should set MAGMOM in xyz direction, and take ISYM = 0.
I have tried this test for many systems that for particular SAXIS, changing the MAGMOM in different directions also leads to a little different ground state energies, where for SAXIS= 001, MAGMOM = 1 1 1 is found to be the most stable, at least for my systems.
You can also test it for your system. Keep SAXIS fixed and change MAGMOM directions, then you can analyze the most stable one. And experimentalists also do such things, so it is a good exercise I believe.
Hope this helps!
Best regards,
Payal
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