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.
Non Collinear magnetism
Moderators: Global Moderator, Moderator
-
martin.schlipf
- Global Moderator
- Posts: 542
- Joined: Fri Nov 08, 2019 7:18 am
Re: Non Collinear magnetism
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.
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.
Martin Schlipf
VASP developer