Fitting problems of magnetic atoms using MAPS

Alloy Theoretic Automated Toolkit (ATAT)
1

Hi Axel,
I need to process magnetic crystals and this is my lat.in file and vasp.wrap file.
3.97215 3.97215 3.97215 60.00 60.00 60.00
1.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 1.00000000

0.00000000    0.00000000    0.00000000  Th
0.75000000    0.75000000    0.75000000   O
0.25000000    0.25000000    0.25000000   O,N

[INCAR]
PREC = Accurate
ISMEAR = 0
SIGMA = 0.1
NSW = 41
IBRION = 2
ISIF = 3
ENCUT = 600
ISPIN = 2
USEPOT = PAWPBE
EDIFFG = -2E-01
EDIFF = 1E-06
KPPRA = 1000
MAGMOM= 3 3 3
DOSTATIC

I must to add the MAGMOM parameter in the vasp.wrap file. However, with the operation of the maps module, the number of atoms in the searched structure is changing.The mismatch between the magnetic moment set by MAGMOM and the number of atoms in the POSCAR file will cause errors in the VASP run.How should I solve this problem?

2

In your vasp.wrap file, replace
MAGMOM= 3 3 3
by
MAGATOM =
SUBATOM = s/Th$/Th+3/g
you can do similar things for the other atoms O,N but I suspect only Th is magnetic.
This, and other features, are explained when typing

ezvasp -h
3

@Quantum Have you got the solution ? I am facing the same problem. Can you help ?

4

I replied to you under your topic.