[CP2K-user] WARNINGS: The Kohn Sham matrix is not 100% occupied. & The cutoff radius is larger than half the minimal cell dimension

[Frederick Stein]

Dear Katarina,
The behaviour of the timing is normal because in principle CP2K calculates 
the Hamiltonian once and adds only corrections due to changes in the 
density matrices. The high costs for the first step should be caused by the 
basis sets. You are still using the standard MOLOPT basis sets, aren't you? 
For condensed phase calculations you should use the MOLOPT-SR basis sets 
instead. Its basis functions are not too long ranged what reduces the 
computational costs. (You have to sum integrals due to the interaction with 
all other unit cells in your crystal. That gets heavier with long range 
basis functions.)

Cheers,
Frederick
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