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

Sun Tao taosun... at gmail.com
Sun May 7 04:01:04 CEST 2017


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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