augmented basis sets and cholesky issues

Noam Bernstein no... at
Tue Nov 13 18:20:43 UTC 2012

Hi - I'm trying to switch from a DZVP basis to the an augmented
version, specifically aug-DZVP-GTH from the GTH_BASIS_SETS
file in the cp2k/tests/QS directory.

1. Is there a better, or more standard, augmented double-zeta basis I could
2. When I do use this basis (instead of DZVP-GTH-BLYP), I get this error

 *** 12:13:15 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose processor
 *** 0  err=-300 condition FAILED at line 102

 ===== Routine Calling Stack =====

           11 cp_fm_cholesky_decompose
           10 make_full_all
            9 make_preconditioner
            8 prepare_preconditioner
            7 init_scf_loop
            6 scf_env_do_scf
            5 qs_energies_scf
            4 qs_forces
            3 velocity_verlet
            2 qs_mol_dyn_low
            1 CP2K
 CP2K| condition FAILED at line 102
 CP2K| Abnormal program termination, stopped by process number 0

What if anything can I do about this?  The positions come from an
MM calculation.  Do I have to switch to a different preconditioner?
Is this likely to be an issue with the (well equilibrated) MM initial

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