A dictionary II: CP2K – English

This is an ongoing effort to collect error messages from CP2K which typically cannot be understood as long as one has a look into the source code. You have not found the error that is bugging you on this page? Try also part 1.

CP2K (2.7, rev 15790) says:

when it means:

During the outer SCF cycle, there has been a problem with the preconditioner. Have you tried another flavour from CP2K_INPUT / FORCE_EVAL / DFT / SCF / OT / PRECONDITIONER? Please select one without a Cholesky decomposition. They probably will be slower but they are likely to work.

CP2K (2.7, rev 15790) says:

when it means:

The initial density matrix that has been estimated for you is ill-conditioned, perhaps because you are forcing the system into an unfavourable spin state. In any case, CP2K was unable to use the Cholesky decomposition on this ill-conditioned density matrix. You may have better luck trying some different method for CP2K_INPUT / FORCE_EVAL / DFT / SCF / SCF_GUESS.

CP2K (2.7) says (thanks to Rasmus Jakobsen for this one):

when it means:

You are writing to an output file that in a non-existing path. Please check all file and path arguments to given upon invocation of CP2K and in the input file.

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