[CP2K:4452] Re: Error in charges increases every OUTER_SCF cycle.

John J. Low johnjl... at gmail.com
Fri May 17 19:40:29 UTC 2013


I still has this issue with a cutoff of 800 Rydbergs in a 4x4x4 box (which converges the energy to 1 mh).

I solved my problem by using a different preconditioner (FULL_S_INVERSE) and increasing the cutoff to 1600 Rydbergs (or 800 Hartrees, which might have been what you meant).  The error in the charge density does not increase every OUTER_SCF cycle after these changes.

It seems like the preconditioners based on diagonalization have this issue.  I am not sure if this should have been expected from the theory or is a implementation issue.

Thanks for your help.  Getting the OUTER_SCF working will be a big help to me.

John J. Low

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