[CP2K-user] [CP2K:19063] Re: The scf can not be converged for magnetic FeP slab

'Janson Shi' via cp2k cp2k at googlegroups.com
Wed Jul 5 12:11:11 UTC 2023

Many thanks for your suggestion which helps me a lot. By the way, does your 
cp2k group welcome visiting student?

Best regards,
Zhangsheng Shi

在2023年7月5日星期三 UTC+8 16:03:06<Marcella Iannuzzi> 写道:

> 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

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