<div dir="ltr"><div class="gmail_default" style=""><font face="arial, sans-serif" style="">Hi J<span class="gmail-qu" role="gridcell" tabindex="-1" style="outline:none"><span name="Jürg Hutter" class="gmail-gD" style="display:inline;vertical-align:top;line-height:20px"><span style="vertical-align:top"><font color="#1f1f1f">ü</font></span></span></span></font><span style="font-family:arial,sans-serif">rg,</span></div><div class="gmail_default" style=""><span style="font-family:arial,sans-serif"><br></span></div><div class="gmail_default" style=""><span style="font-family:arial,sans-serif">I tried with </span>EPS_DEFAULT=1.e-12 but it still failed and I got the same error message.</div><div class="gmail_default" style=""><br></div><div class="gmail_default" style="">Regards,</div><div class="gmail_default" style="">Pierre</div><h3 class="gmail-iw" style="overflow:hidden;font-size:0.75rem;margin:inherit;text-overflow:ellipsis;font-family:"Google Sans",Roboto,RobotoDraft,Helvetica,Arial,sans-serif;color:rgb(95,99,104);line-height:20px"><span class="gmail-qu" role="gridcell" tabindex="-1" style="outline:none"><span name="Jürg Hutter" class="gmail-gD" style="color:rgb(31,31,31);font-size:0.875rem;display:inline;vertical-align:top;line-height:20px"><span style="vertical-align:top;font-weight:normal"><span class="gmail_default" style="font-size:small"></span></span></span></span></h3></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, May 29, 2024 at 10:58 AM 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>
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> <<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> <<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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