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

Matt W MattWa... at
Mon Sep 5 20:56:09 CEST 2016


given the basis sets you are using (MOLOPT), I would strongly suspect 
instead that the reason for the error is a bad geometry. Possibly in the 
cell definition?


On Monday, September 5, 2016 at 3:27:03 PM UTC+1, David T wrote:
> 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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