penalty energy in constrained noncollinear magnetic calculations
Moderators: Global Moderator, Moderator
penalty energy in constrained noncollinear magnetic calculations
Dear all,
I have followed the VASP handsonIV file (http://cms.mpi.univie.ac.at/vasp-worksh ... dsonIV.pdf) to do noncollinear calculations for a Fe dimer. I want to understand the penalty energy E_p in OSZICAR.
If I set MAGMOM = 0 0 3 0 0 3, I can get FM configuration. If I set MAGMOM = 0 0 3 0 2 2, and want to maintain such configuration during relaxation, I have to set
I_CONSTRAINED_M = 1
RWIGS = 1.0
LAMBDA = 10
M_CONSTR = 0 0 1 0 1 1
Then I get "E_p = 0.35424E-02" in OSZICAR. I understand E_p contributes to the total energy.
Is E_p for each Fe atom or both atoms? If I deduct E_p from the total energy, can I get the energy for the Fe dimer with magnetic configuration (0 0 3, 0 2 2).
If I do not use the constraint, the relaxation will always give me the FM configuration. I want to know the system's total energies for other magnetic configurations such as (0 0 3, 0 2 2). Can I get there by just subtracting the E_p from the total energy?
Thanks.
Leo
I have followed the VASP handsonIV file (http://cms.mpi.univie.ac.at/vasp-worksh ... dsonIV.pdf) to do noncollinear calculations for a Fe dimer. I want to understand the penalty energy E_p in OSZICAR.
If I set MAGMOM = 0 0 3 0 0 3, I can get FM configuration. If I set MAGMOM = 0 0 3 0 2 2, and want to maintain such configuration during relaxation, I have to set
I_CONSTRAINED_M = 1
RWIGS = 1.0
LAMBDA = 10
M_CONSTR = 0 0 1 0 1 1
Then I get "E_p = 0.35424E-02" in OSZICAR. I understand E_p contributes to the total energy.
Is E_p for each Fe atom or both atoms? If I deduct E_p from the total energy, can I get the energy for the Fe dimer with magnetic configuration (0 0 3, 0 2 2).
If I do not use the constraint, the relaxation will always give me the FM configuration. I want to know the system's total energies for other magnetic configurations such as (0 0 3, 0 2 2). Can I get there by just subtracting the E_p from the total energy?
Thanks.
Leo
Last edited by Leo Liang on Fri Sep 09, 2011 7:34 pm, edited 1 time in total.
-
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: penalty energy in constrained noncollinear magnetic calculations
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