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Dear VASP users,

I am trying to perform a constrained magnetization calculation of an organic molecule which has two Fe atoms in the DFT+U framework. I am being unable to converge the system to S = 2 state (high spin). It is always going to S = 1 state, even using constrained magnetization calculation. I just want to constrain the magnetization on Fe. My input file is as follows:

ISTART = 0; ICHARG = 2

SYSTEM = gas-phase-molecule
NCORE = 8
ENCUT = 600
EDIFF = 1e-6
EDIFFG = -0.05
ISIF = 2
IBRION = 1
POTIM = 0.5
NSW = 500
NELM = 600
LREAL = False
ALGO = Fast

ISMEAR = 2
SIGMA = 0.2
LORBIT = 11

ISPIN = 2
MAGMOM = 2*3.3 64*0.0 20*0.0 8*0.0 4*0.0
I_CONSTRAINED_M = 2
M_CONSTR = 0.0 0.0 3.3 0.0 0.0 3.3 64*0.0 64*0.0 64*0.0 20*0.0 20*0.0 20*0.0 8*0.0 8*0.0 8*0.0 4*0.0 4*0.0 4*0.0
RWIGS = 1.32 0.76 0.31 0.71 0.66 ## Covalent radius of the atoms taken from web
LAMBDA = 10

GGA = MK
PARAM1 = 0.1234
PARAM2 = 0.711357
AGGAC = 0.0
LUSE_VDW = .TRUE.
ZAB_VDW = -1.8867
LASPH = .TRUE.


LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = 2 -1 -1 -1 -1 -1
LDAUU = 5.00 0.00 0.00 0.00 0.00 0.00
LDAUJ = 1.00 0.00 0.00 0.00 0.00 0.00
LDAUPRINT = 2
LMAXMIX = 4


Can you tell me where I am going wrong? Or do I need to add something else? Any suggestion in this regard will be of much help.

Thanks, and best regards,
Ritam

Could you share your POSCAR, KPOINTS and OUTCAR file?

Dear Henrique,

Sorry for the late reply. Since I had deleted the files I had to re-run. Please find the attached zip file containing the INCAR, POSCAR, OUTCAR and KPOINTS file. I need to achieve high-spin (S = 2) state.

Thanks, and best regards,
Ritam