Fully magnetic relaxation using noncollinear approximation

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FDANESH · #1 Post by **FDANESH** » Mon Jun 21, 2010 3:02 pm

Hello All:

Is this possible to do a self-consistent calculation in VASP, defining no direction for magnetic moments of the individual atoms, so that they are determined (directions) by VASP using noncollinear approximation? If the answer is yes, How?

Thanks in advance for your help.

forsdan · #2 Post by **forsdan** » Mon Jun 21, 2010 3:30 pm

Have you followed the instructions in the manual?

http://cms.mpi.univie.ac.at/vasp/vasp/L ... R_tag.html

Please also notice that if your vasp-binary have been compiled with -DNGZhalf, you will have to recompile vasp without it in order to be able to run non-collinear calculations.

Cheers,
/Dan

FDANESH · #3 Post by **FDANESH** » Wed Jun 23, 2010 8:13 am

Thanks for your reply. But doing this necessarily does not
give the favorable directions of the magnetic moments. What I meant was, is VASP able to obtain the global minimum in this case or not?

Thanks in advance for your help.