[CP2K-user] [CP2K:11721] Re: Cholesky decompose failed

[Nimali Rathnayake]

Thank you Travis.

Kind regards,

Nimali

On Tue, May 14, 2019 at 3:14 AM Travis <polla... at gmail.com> wrote:

> Large basis sets have overlap issues. Use a smaller basis set or adjust
> EPS_EIGVAL
> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html#list_EPS_EIGVAL>
> .
>
> On Saturday, May 11, 2019 at 9:17:25 AM UTC-3, Nimali Rathnayake wrote:
>>
>> Dear All,
>>
>> I am running a system with CP2K. When I was using QZV2P basis set and the
>> simulation crashed with the following error: I am running this geometry
>> optimization calculation for 1 layer graphene layer, which has the 3.35A
>> d-space.
>>
>> Cholesky decompose failed: the matrix is not positive definite or
>>                          ill-conditioned.
>>
>>
>>   fm/cp_fm_cholesky.F:94
>>
>> I am wondering what would be the reason for this error message.
>>
>> I am very thankful, if you can help me to solve this
>>
>> The input and output files are attached.
>> --
>> Thank you,
>>
>> Best Regards,
>>
>> Nimali
>>
>>
>> --
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-- 
Thank you,

Best Regards,

Nimali
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