[CP2K-user] [CP2K:19056] Re: The scf can not be converged for magnetic FeP slab

[Marcella Iannuzzi]

Dear Janson 

As usual, guessing what is going wrong is hard with little information.
Magnetic systems are always difficult to deal with. 
Anyway, I would suggest some changes in the input:
- Remove RELAX_MULTIPLICITY 0.1  it is not effective with smearing
- Use full XYZ periodicity. If the slab is not symmetric in z, use the 
surface dipole correction. The latter is meaningless with XY periodicity
- Increase the number of MAX_SCF and remove the OUTER_SCF. The latter is 
useless with diagonalization. 
- Reduce the ALPHA of MIXING. Higher smearing temperature and more 
ADDED_MOS could also help. 
- Use broken symmetry or the magnetisation keyword in KIND to prepare a 
better initial guess 

 Regards
Marcella

On Wednesday, July 5, 2023 at 9:27:25 AM UTC+2 Janson Shi wrote:

> Dear sir,
>
> I have recently studied the morphology of Ag cluster on FeP 211 surface. I 
> have succeeded to optimize the FeP primitive cell with magnetic setting. 
> However, when I tried to optimize the FeP 211 slab, the SCF can not be 
> converged. The relevant files are attached, and hope you guys provide some 
> ideas to solve the issues. 
>
> Since I will do the AIMD calculations for the Ag cluster on the FeP 211 
> surface, the convergence of FeP slab is necessary.
>
> Many thanks for your help.
>
> Best regards,
> Janson Shi
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/853235a1-98bd-4684-a7ad-bcb40e6d533en%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230705/5f271475/attachment.htm>