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

fa...@gmail.com fabia... at gmail.com
Mon Jan 18 17:03:26 UTC 2021

Dear Manuel,

I changed a couple of things in the input and it's converging now (attached 
below). The changes include:
To use the WAVELET poisson solver I rotated the slab such that B is the 
surface vector. 
I also decreased RELAX_MULTIPLICITY because large values hinder scf 
onvergence. Maybe you need to test various initial guesses (see here: 
to find the minimal energy configuration.
I increased the ELECTRONIC_TEMPERATURE in the &SEMEAR section. 300 K 
corresponds to just 0.02 eV in VASP which is very little.


On Monday, 18 January 2021 at 14:53:36 UTC+1 Manuel Corral wrote:

> 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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