Cholesky failed: the matrix is not positive definite or ill-conditioned.

David T amazing... at gmail.com
Mon Sep 5 16:27:02 CEST 2016


Dear all

I am trying to optimize a structure using cp2k v 3.0 svn:16458,
I had problems with the subject error so that I added Cholesky off and 
remove OT from the output.
However, despite this cp2k still crashed after 1 cycle complaining that the 
matrix is not positive or ill-conditioned.

I've just started using CP2K so I am not really comfortable in playing with 
parameters. For example 
I read in a previous post that one solution could be changing the basis set 
but I would rather avoid that if possible.

Probably more important I would like to understand why this happens despite 
activating the Cholesky off option 

Any suggestion? Is there any other way for fixing this problem?

Please find in attachment the input, output and structure I am trying to 
optimise and please apologise if I am doing something silly.

Cheers
Davide
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