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.
MAGMOM and NUPDOWN
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merzuk.kaltak
- Administrator
- Posts: 284
- Joined: Mon Sep 24, 2018 9:39 am
Re: MAGMOM and NUPDOWN
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.
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.
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neha_kapila
- Newbie
- Posts: 11
- Joined: Thu Feb 18, 2021 3:08 pm
Re: MAGMOM and NUPDOWN
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
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