Spin 'CONSTRAINED'
Moderators: Global Moderator, Moderator
-
- Newbie
- Posts: 8
- Joined: Mon Jul 06, 2015 10:13 am
- License Nr.: 5-2026
Spin 'CONSTRAINED'
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.
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.
-
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: Spin 'CONSTRAINED'
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP