[CP2K:338] Re: Geometry Optimization fails without proper messages

Fawzi Mohamed fa... at gmx.ch
Mon Oct 15 14:59:32 CEST 2007


> ********************************************************************** 
> *******
>  *** 08:40:49 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose
> processor ***
>  ***      0  err=-300  condition FAILED at line
> 116                        ***
>
> ********************************************************************** 
> *******
>
>  ===== Routine Calling Stack =====
>
>             9 cp_fm_cholesky_decompose
>             8 init_scf_run
>             7 qs_energies
>             6 qs_forces
>             5 cp_eval_at
>             4 cp_cg_main
>             3 geoopt_cg
>             2 qs_geo_opt
>             1 CP2K
>

mmmhh,
cholesky decompose...
did it ever do a geometry optimization step?
  Normally this problem (non positive defined S matrix) comes up with  
very unphysical geometries or very diffuse functions in condensed phase.
Are you sure that your geometry and cell are sensible?

Fawzi



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