[CP2K-user] Problems converging k-point grid

[Lucas Bandeira]

Dear cp2k community,

I am having some problems converging the structures of a Cu(111) and
Ni(111) slab. I know that, in these types of calculations, I have to use a
k-point grid. My question is: how do I choose it? I have tested many
k-point grids in energy and force calculations in the bulk structures. My
idea was that the energy and forces would converge only for the right
k-point grid. However, the energy converges, but the force on each atom is
always too high. Is there a way that I can change the convergence criteria
for forces on each atom in an energy_force calculation? Or the only way to
do it is by decreasing the SCF convergence criteria?  Actually, is there a
better way to find the k-point grid?

Yours faithfully,

Lucas Bandeira
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