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

[Jürg Hutter]

Hi
could be a problem of numerical accuracy. Try to reduce EPS_DEFAULT.
regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of pierre.an... at gmail.com <pierre.andre.cazade at gmail.com>
Sent: Wednesday, May 29, 2024 11:52 AM
To: cp2k
Subject: [CP2K:20250] OT convergence failure

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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