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

Marcella Iannuzzi marci.akira at gmail.com
Wed Jul 5 08:03:06 UTC 2023

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 


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>

More information about the CP2K-user mailing list