Cholesky failed: the matrix is not positive definite or ill-conditioned.
David T
amazing... at gmail.com
Mon Sep 5 14:27:02 UTC 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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