[CP2K:8123] Re: Cholesky failed: the matrix is not positive definite or ill-conditioned.

[David T]

Thanks
that make sense.


On Tuesday, 6 September 2016 17:28:21 UTC+1, S Ling wrote:
>
> Hi
>
> The hexagonal symmetry in CP2K requires the gamma angle to be 60. In your 
> case, you had 120, and if you specify "SYMMETRY HEXAGONAL", the code will 
> overwrite your definition, and you ended up with a wrong geometry.
>
> SL
>
>
> On 6 September 2016 at 17:19, David T <amazi... at gmail.com <javascript:>> 
> wrote:
>
>> 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
>>>>
>>> -- 
>> You received this message because you are subscribed to the Google Groups 
>> "cp2k" group.
>> To unsubscribe from this group and stop receiving emails from it, send an 
>> email to cp2k+... at googlegroups.com <javascript:>.
>> To post to this group, send email to cp... at googlegroups.com <javascript:>
>> .
>> Visit this group at https://groups.google.com/group/cp2k.
>> For more options, visit https://groups.google.com/d/optout.
>>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160908/1f9462c0/attachment.htm>