OR eigensolver+BFGS geo_optimizer error

eft rsd rashe... at gmail.com
Tue Feb 2 13:01:24 CET 2016


Hi all,

I've been using the OT[CP2K(2.4)] eigensolver successfully for calculating 
energies for quite large systems (60-70 atoms) and now I need to find the 
optimized geometry using BFGS with OT (attached 3.inp). But I get the 
following error message:


  
 *************************************************************************
 *** 20:24:42 ERRORL2 in cp_dbcsr_cholesky:cp_dbcsr_cholesky_decompose ***
 *** processor 0  :: err=-300 condition FAILED at line 123             ***
 *************************************************************************


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

           13 cp_dbcsr_cholesky_decompose
           12 qs_ot_get_derivative
           11 ot_mini
           10 ot_scf_mini
            9 qs_scf_loop_do_ot
            8 scf_env_do_scf_inner_loop
            7 scf_env_do_scf
            6 qs_energies_scf
            5 qs_forces
            4 cp_eval_at
            3 geoopt_bfgs
            2 cp_geo_opt
            1 CP2K


However, when I constrain all atoms in the large system I do not get this 
error and the calculations go OK.  Changing the solver to Digonalization 
proceeds on successfully (attached 1.inp), but I would like to use OT 
throughout for its fast performance. I tested the combination OT+BFGS for 
the small system of H2O (attached 2.inp), with and without pinning the 
atoms, and that worked fine: so why doesn't work for the large system? 
Please help me figure out where the problem lies. 

Thanks,
ER

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