[CP2K-user] Cholesky failed: the matrix is not positive definite or ill-conditioned.

[shixun sun]

hi David, Could you tell me how to remove the hexagonal symmetry, I have 
the same problem now. Appreciate for your help.
在 2016年9月7日星期三 UTC+8上午12:19:28，David T写道： 
>
> 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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