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

[David T]

Hi Matt
thanks for answering.
I was also worried about that so I tried optimising with any problems using 
plane-wave code (vasp and espresso) and it does work excluding geometrical 
issue.


However, your message "illuminate me" so that I removed the hexagonal 
symmetry, it does work now.



On Monday, 5 September 2016 20:56:10 UTC+2, Matt W wrote:
>
> Hi,
>
> 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?
>
> Matt
>
> 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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