[CP2K-user] [CP2K:20250] OT convergence failure

[pierre.an...@gmail.com]

Dear CP2K users,

Regularly, when straining crystal structures, I get convergence failure of 
the Orbital Transformation procedure.

 *******************************************************************************
 *   ___                                                                   
    *
 *  /   \                                                                   
   *
 * [ABORT]                                                                 
    *
 *  \___/         Cholesky decomposition failed. Matrix ill conditioned ?   
   *
 *    |                                                                     
   *
 *  O/|                                                                     
   *
 * /| |                                                                     
   *
 * / \                                                 
cp_dbcsr_cholesky.F:120 *
 *******************************************************************************


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

           15 cp_dbcsr_cholesky_decompose
           14 qs_ot_get_derivative
           13 ot_mini
           12 ot_scf_mini
           11 qs_scf_loop_do_ot
           10 qs_scf_new_mos
            9 scf_env_do_scf_inner_loop
            8 scf_env_do_scf
            7 qs_energies
            6 qs_forces
            5 cp_eval_at
            4 cp_opt_gopt_step
            3 geoopt_lbfgs
            2 cp_geo_opt
            1 CP2K


What puzzles me is that this happens for very small longitudinal strain of 
the crystal (less than 1%), while larger strains on the same crystal 
converges perfectly fine.

Any insights about this issue and to overcome it. It has been plaguing my 
calculations for w a while now and it is impeding my research.

Best regards,
Pierre

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