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

Thomas Kühne tku... at gmail.com
Sun May 7 09:21:23 CEST 2017


Dear Sudhir, 

please register to the CP2K users list in case 
you haven’t already. 

Best, 
Thomas

> Am 07.05.2017 um 04:01 schrieb Sun Tao <taosun... at gmail.com>:
> 
> 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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