Dear Vasp user,
Now, I am attempting to calculate antiferromagnetic and ferrimagnetic of fcc Co with various coordination.
For example, in the case of three Co atoms in unit cell, I set MAGMON =1 1 -1.
However, the obtained result was converged to simple ferromagnetic.
Could you advise on the INCAR setting ?
antiferromagnetic and ferrimagnetic
Moderators: Global Moderator, Moderator
-
k-oikawa
- Newbie
- Posts: 1
- Joined: Fri Jan 29, 2010 12:17 am
antiferromagnetic and ferrimagnetic
Last edited by k-oikawa on Tue Apr 27, 2010 2:02 am, edited 1 time in total.
-
forsdan
- Sr. Member
- Posts: 339
- Joined: Mon Apr 24, 2006 9:07 am
- License Nr.: 173
- Location: Gothenburg, Sweden
antiferromagnetic and ferrimagnetic
You can't create an antiferromagnetic structure for an odd number of atoms if they are of the same atomic type and all are positioned in the same geometric environment. By definintion the the total magnetic moment must be zero, which can't be acheived in your case.
Please use a even number of atoms and set MAGMOM (not MAGMON) accordingly. Usually 1.2 or 1.5 times the expected converged value is an appropriate starting guess.
Cheers,
/Dan
Please use a even number of atoms and set MAGMOM (not MAGMON) accordingly. Usually 1.2 or 1.5 times the expected converged value is an appropriate starting guess.
Cheers,
/Dan
Last edited by forsdan on Sun May 02, 2010 5:29 pm, edited 1 time in total.