Initial magnetic moment

[Leny]

Dear Vasp users,

I am observing the potential energy surface PES for some ferromagnetic metals as Fe and Ni, how can I initialize the magnetic moment of them from the INCAR file, I havn't done that before and it is not my field even, any help will be appreciated.

Best regards,
Avan

[admin]

Initial magnetic moment is set using MAGMOM in INCAR.
Have a look at numerous discussions of the topic in the forum.

[Leny]

I took a look at the discussion but it didn't help me.

[szvasp]

First of all you have to allows to do spin polarized calculation by "ISPIN = 2" vs "ISPIN = 1" for non spin polarized. In addition, an initial magnetic moment must be defined for every atom by "MAGMOM" keyword, for example let's say you have 5 Fe atom, 1 Oxygen and 2 Hydrogen in your unit cell, then MAGMOM would be like below:
MAGMOM = 1*2 1*2 1*2 1*2 1*2 1*0 1*0 1*0
or in a compressed way like : MAGMOM = 5*2 3*0
Also Mixing parameters must be changed a bit for magnetic systems (AMIX, BMIX,AMIX_MAG, BMIX_MAG), please have a look at "http://cms.mpi.univie.ac.at/vasp/vasp/M ... RE_WC.html"

Cheers,
Salman

[Leny]

Do you mean by " do spin polarized calculation by "ISPIN = 2" making first run with ISPIN=2 and then make the second run with MGMOM and the other parameters? if so, how do you make the second run? what do you need to use from output files for the second calculation.

I now put the INCAR for 20 Fe atoms like that:
ISPIN = 2
MAGMOM = 20*2.2
LORBIT=11

Cheers,