Dear CP2K users,<div><br /></div><div>Regularly, when straining crystal structures, I get convergence failure of the Orbital Transformation procedure.</div><div><br /></div><div> *******************************************************************************<br /> *   ___                                                                       *<br /> *  /   \                                                                      *<br /> * [ABORT]                                                                     *<br /> *  \___/         Cholesky decomposition failed. Matrix ill conditioned ?      *<br /> *    |                                                                        *<br /> *  O/|                                                                        *<br /> * /| |                                                                        *<br /> * / \                                                 cp_dbcsr_cholesky.F:120 *<br /> *******************************************************************************<br /><br /><br /> ===== Routine Calling Stack =====<br /><br />           15 cp_dbcsr_cholesky_decompose<br />           14 qs_ot_get_derivative<br />           13 ot_mini<br />           12 ot_scf_mini<br />           11 qs_scf_loop_do_ot<br />           10 qs_scf_new_mos<br />            9 scf_env_do_scf_inner_loop<br />            8 scf_env_do_scf<br />            7 qs_energies<br />            6 qs_forces<br />            5 cp_eval_at<br />            4 cp_opt_gopt_step<br />            3 geoopt_lbfgs<br />            2 cp_geo_opt<br />            1 CP2K<br /></div><div><br /></div><div><br /></div><div>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.</div><div><br /></div><div>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.</div><div><br /></div><div>Best regards,</div><div>Pierre</div>

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