MAGATOM in vasp.wrap and MAGMOM

Alloy Theoretic Automated Toolkit (ATAT)
1

I want to calculate magnetic crystal. This is my lat.in and vasp.wrap

3.19 3.19 20 90 90 120
1 0 0
0 1 0
0 0 1
0.67 0.33 0.50 Mo,V
0.33 0.67 0.39 S
0.33 0.67 0.60 S

[INCAR]
NCORE = 4
KPAR = 4
PREC = Accurate
ENCUT = 500
ISMEAR = 0
SIGMA = 0.1
NSW=100
IBRION = 2
ISIF = 3
ISPIN =2
LORBIT =11
KPPRA = 1000
USEPOT = PAWPBE
MAGATOM =
SUBATOM = s/V$/V +2/g
DOSTATIC

When VS2 is running, no MAGMOM is there in INCAR file, it should write MAGMOM = 2 0 0. How should I solve this problem?

2

hi，you just set
MAGATOM =
SUBATOM = s/V$/V+2/g in your vasp.wrap.
Be careful not to have a space between V and +.

4

@Quantum Thank you for the reply.