<div dir="ltr"><div class="gmail_default" style="font-size:small">Hi Jurg,</div><div class="gmail_default" style="font-size:small"><br></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"><br></div><div class="gmail_default" style="font-size:small">Regards,</div><div class="gmail_default" style="font-size:small">Pierre</div></div><br><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:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi<br>
so there is some deeper problem that I cannot see without more information.<br>
<br>
There is another option of OT that isn't performing a Cholesky decomposition.<br>
&OT<br>
    ALGORITHM  IRAC<br>
<br>
It might just delay the problem, but it is worth a try.<br>
If this fails you need to send a test example.<br>
<br>
regards<br>
JH<br>
<br>
________________________________________<br>
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>><br>
Sent: Wednesday, May 29, 2024 4:22 PM<br>
To: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a><br>
Subject: Re: [CP2K:20252] OT convergence failure<br>
<br>
Hi Jürg,<br>
<br>
I tried with EPS_DEFAULT=1.e-12 but it still failed and I got the same error message.<br>
<br>
Regards,<br>
Pierre<br>
<br>
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:<br>
Hi<br>
could be a problem of numerical accuracy. Try to reduce EPS_DEFAULT.<br>
regards<br>
JH<br>
<br>
________________________________________<br>
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>>><br>
Sent: Wednesday, May 29, 2024 11:52 AM<br>
To: cp2k<br>
Subject: [CP2K:20250] OT convergence failure<br>
<br>
Dear CP2K users,<br>
<br>
Regularly, when straining crystal structures, I get convergence failure of the Orbital Transformation procedure.<br>
<br>
 *******************************************************************************<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>
<br>
<br>
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.<br>
<br>
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.<br>
<br>
Best regards,<br>
Pierre<br>
<br>
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