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

Manuel Corral m.corr... at gmail.com
Mon Jan 18 13:53:36 UTC 2021

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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210118/deb95668/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Surf.inp
Type: chemical/x-gamess-input
Size: 2718 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210118/deb95668/attachment.inp>

More information about the CP2K-user mailing list