[CP2K-user] SCF using kpoints and GAPW does not converge

[Lucas Bandeira]

Dear cp2k community,

I am testing kpoint grids on metal bulks using the GAPW method. I am doing
it using cp2k interfaced with ASE. The metals I have test were: Au and Ni.
For Au, the SCF calculations have converged for the grids that I tested.
However, for Ni the energy diverges instead. When I swapped the method from
GAPW to GPW the results for Ni converged. Could somebody help me with this
problem? Attached follows the .py files that I have written, and the input
and outputs generated from ASE for Ni using the GAPW method.

Yours faithfully,

Lucas Bandeira
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