[CP2K-user] Co(111) Geometry optimization with kpoints

Manuel Corral m.corr... at gmail.com
Tue Jan 19 09:41:37 UTC 2021

Dear Fabian,

Thank you very much for your help. I'll read about the changes you made, 
try the new input file and keep you informed.

Best regards,

Le lundi 18 janvier 2021 à 14:53:36 UTC+1, Manuel Corral a écrit :

> Dear Colleagues,
> I have been trying to run a geometry optimization for with a Co(111) 
> 4-layer slab model without success. 
> I set up my initial input file according my previous experience with 
> another software (VASP) and then changed different calculation settings: 
> number of additional MOS (10, 30, 100), electronic temperature of the 
> smearing (300 K, 500 K), decreasing the cell in the vacuum direction, 
> changing the number of kpoints (gamma point with an increased cell), the 
> Poisson solver (analytical vs non analytical), the diagonalization 
> algorithm, settings in the mixing algorithm ... nothing worked. The SCF 
> cycle never converges.
> I would very much appreciate if you could give some advice or feedback on 
> my input files (enclosed).
> Thank you in advance for your help.
> Kind regards,
> Manuel Corral
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