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Hi,

I am trying to perform some slab calculations using METAGGA=MBJ. For convergence, I have tried quite a few settings, including ALGO=ALL, ALGO=D with small TIME step, ALGO=N with a small linear mixing factor, etc. So far, the only setting working is ALGO=ALL and LDIAG=.TRUE., however, the eigenvalues in this case are not properly orderd.

Apparently, I am not the only person having this problem. I have found similar questions on this forum and elsewhere, but no solution. I apprecite it if Admin or anyone else can explain how to fix this.

Thanks,
Saeed

Did anyone get a solution to this issue?
I am also facing a similar problem with heterostructure mbj calculations that has vacuum. The band structure has noise but the overall characteristics are proper

First a disclaimer: the MBJ functional is not very good at describing systems with a vacuum because of the definition of the functional itself.
There is recent work to address this issue: https://doi.org/10.1021/acs.jctc.9b01147
This new functional, however, is still not implemented in VASP.

For the particular issue you are observing, could you share your INCAR, POSCAR, POTCAR and KPOINTS files?

Hello Henrique,
Thanks for your reply. As the same consists of my ongoing work, can I send this to you over email?

If you don't want to share the POSCAR you are working on maybe you find the same issue with a different POSCAR?