[CP2K-user] convergence issue with diagonalisation

[Fabian Ducry]

Hi

You have to remove WAVEFUNCTIONS REAL from the DFT%KPOINTS section. You can 
also delete SYMMETRY TRUE because this is disabled by FULL_GRID .TRUE.
I would also recommend you to reduce DFT%SCF%MIXING%ALPHA to 0.15

I doubt that you can perform these calculations with cp2k 5.1, you should 
download a newer version (https://www.cp2k.org/download).

Fabian
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