[CP2K-user] [CP2K:19055] The scf can not be converged for magnetic FeP slab

'Janson Shi' via cp2k cp2k at googlegroups.com
Wed Jul 5 07:27:25 UTC 2023

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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