MAGMOM and NUPDOWN

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neha_kapila
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MAGMOM and NUPDOWN

#1 Post by neha_kapila » Tue Mar 16, 2021 10:11 am

I am trying to do magnetic calculations for Mn(2 atoms) doped MoS2 sheet. I got magnetic moment=2 with ISPIN on for doping of two Mn atoms. then I give MAGMOM=5 5 and MAGMOM=5 -5 to check the Ferromagnetic and antiferromagnetic combination. In both the cases the magnetic moment is zero.
I want to know how can we fix the magnetic moment on particular atom if we want to check the energy of FM or AFM alignment.

merzuk.kaltak
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Re: MAGMOM and NUPDOWN

#2 Post by merzuk.kaltak » Tue Mar 16, 2021 11:32 am

Hello,

setting MAGMOM only helps VASP to find a specific magnetic solution of the system.
You cannot "fix" the magnetic moment per se.
Please provide some input files, so that we might be able to figure out what your problem is.

neha_kapila
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Re: MAGMOM and NUPDOWN

#3 Post by neha_kapila » Mon Mar 22, 2021 5:47 am

Thank you for your response.Please check my input
SYSTEM = Mo-NN
ISTART = 0
ISPIN = 2
MAGMOM = 23*0 1*4 1*4 125*0
ICHARG = 2
ISMEAR = -5 ! Tetrahedron
ENCUT = 400
PREC = Accurate
IVDW = 1
IBRION = -1
NSW = 0
EDIFF = 0.0001
EDIFFG = -0.0001
LCHARG = .TRUE.
LREAL = AUTO
LORBIT = 11

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