FYI: [CP2K:8990] TZV2P basis set causes "Cholesky decompose failed", while DZVP could run

Thomas Kühne tku... at
Sun May 7 07:21:23 UTC 2017

Dear Sudhir, 

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> Am 07.05.2017 um 04:01 schrieb Sun Tao <taosun... at>:
> Dear experts:
> I am running a system in ab inito MD with CP2K. When I was using TZV2P basis set the simulation crashed with the following error:
> Cholesky decompose failed: the matrix is not positive definite or 
>                          ill-conditioned.
>                                                                       fm/cp_fm_cholesky.F:94
> When I changed into DZVP basis set, the simulation could go through and no error was reported.
> I am wondering does the size of basis set causing the ill-conditioned hamiltonian matrix?
> The input and output files are attached.
> Thanks ~
> Tao
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> <TZV2P.tar.gz>

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