[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

-- 
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/3bea1f8f-d8b8-40fc-b797-1671d4608382n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230705/ea4eca73/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cell_opt_spin_slab.inp
Type: chemical/x-gamess-input
Size: 1854 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230705/ea4eca73/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: FeP-211-2x2x1.cif
Type: chemical/x-cif
Size: 25106 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230705/ea4eca73/attachment-0001.cif>


More information about the CP2K-user mailing list