<div dir="ltr"><div class="gmail_default" style="font-size:small">Hi Jurg,</div><div class="gmail_default" style="font-size:small"> </div><div class="gmail_default" style="font-size:small">Using algorithm = IRAC worked. Should I redo all my other calculations with this algorithm for consistency's sake or it doesn't matter?</div><div class="gmail_default" style="font-size:small"> </div><div class="gmail_default" style="font-size:small">Regards,</div><div class="gmail_default" style="font-size:small">Pierre</div></div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, May 29, 2024 at 3:48 PM Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>> wrote: </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi so there is some deeper problem that I cannot see without more information. There is another option of OT that isn't performing a Cholesky decomposition. &OT ALGORITHM IRAC It might just delay the problem, but it is worth a try. If this fails you need to send a test example. regards JH ________________________________________ From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Pierre-André Cazade <<a href="mailto:pierre.andre.cazade@gmail.com" target="_blank">pierre.andre.cazade@gmail.com</a>> Sent: Wednesday, May 29, 2024 4:22 PM To: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> Subject: Re: [CP2K:20252] OT convergence failure Hi Jürg, I tried with EPS_DEFAULT=1.e-12 but it still failed and I got the same error message. Regards, Pierre On Wed, May 29, 2024 at 10:58 AM Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch" target="_blank">hutter@chem.uzh.ch</a><mailto:<a href="mailto:hutter@chem.uzh.ch" target="_blank">hutter@chem.uzh.ch</a>>> wrote: Hi could be a problem of numerical accuracy. Try to reduce EPS_DEFAULT. regards JH ________________________________________ From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a><mailto:<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a><mailto:<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>>> on behalf of <a href="mailto:pierre.an...@gmail.com" target="_blank">pierre.an...@gmail.com</a><mailto:<a href="mailto:pierre.an...@gmail.com" target="_blank">pierre.an...@gmail.com</a>> <<a href="mailto:pierre.andre.cazade@gmail.com" target="_blank">pierre.andre.cazade@gmail.com</a><mailto:<a href="mailto:pierre.andre.cazade@gmail.com" target="_blank">pierre.andre.cazade@gmail.com</a>>> 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 -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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