TZV2P basis set causes "Cholesky decompose failed", while DZVP could run

[Sun Tao]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170506/872646df/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: TZV2P.tar.gz
Type: application/octet-stream
Size: 397373 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170506/872646df/attachment.obj>