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Non Collinear magnetism

Posted: Tue Nov 12, 2019 3:42 pm
by madhu_menon1
I am interested in using VASP to do a non collinear magnetic calculation. Specifically, for a 2D material to check the magnetization direction relative to the plane. How do I set up the VASP calculation?

Also, how about if I choose the following options:
LSORBIT=.TRUE.
ICHARG=1
LMAXMIX=4
SAXIS=0 0 1
GGA_COMPAT=.FALSE.
LREAL=AUTO

Your suggestions would be greatly appreciated. Thanks.

Re: Non Collinear magnetism

Posted: Fri Nov 15, 2019 8:47 am
by martin.schlipf
The following parameters are required/recommended
LSORBIT=.TRUE.
SAXIS=0 0 1
GGA_COMPAT=.FALSE.
in addition you should set an initial MAGMOM.

This one may help the convergence
LMAXMIX=4
and for this one it depends on the system
LREAL=AUTO

This one should be set only if you already a previous density
ICHARG=1

If that is you complete INCAR file, you may also want to add PREC and ENCUT and verify the convergence of your calculation with respect to them.