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
use?
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
positions?
thanks,
Noam
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