Dear All,
I have a problem in my calculation.
This is the INCAR file for my case. Initially,I constrained the spin direction to c-axis. I already tried with LAMBDA=0 and LAMBDA=10. However, the result shows the spin is still moving.
However, if I didn't constrained the spin direction, the spin stayed at c-axis..not moving. I tried calculating again using my friend's compiler to verified the result and it is still the same. The problem only happened with my material, CeRu2AL10 which is a metal, f-electron system. For my friend, they are calculating organic system and they didn't have such problem.
What should I do or add to make sure the spin is fix to the c-axis?
ISTART = 0
ISIF = 2
IBRION = 2
NSW = 0
LNONCOLLINEAR = .TRUE.
MAGMOM = 144*0 0 0 1 0 0 -1 0 0 -1 0 0 1
I_CONSTRAINED_M = 1
M_CONSTR = 144*0 0 0 1 0 0 -1 0 0 -1 0 0 1
LAMBDA = 10
LREAL = Auto
LVTOT = .TRUE.
LVHAR = .TRUE.
LCHARG = .TRUE.
LORBIT = 11
EMIN = -10
EMAX = 10
NEDOS = 200
ISMEAR = 0
SIGMA = 0.2
NPAR = 4
Thank you.
Spin 'CONSTRAINED'
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aina2412
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support_vasp
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Re: Spin 'CONSTRAINED'
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