<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Simone Ritarossi, <div class=""><br class=""></div><div class="">just 2 comments from my side. </div><div class="">(i) When using CELL_OPT/TYPE MD, a MD simulation is conducted to obtain the ensemble averaged stress tensor to conduct </div><div class="">your cell optimization. This is not only excessively expensive (in your case a 10000 step AIMD calculation is performed for each </div><div class="">cell optimization step!), but in my experience is also not effective due to the inherent fluctuations in the stress tensor, in particular </div><div class="">when using this in conjunction with a quasi-Newton optimizer such as BFGS that tolerates noise very poorly. </div><div class="">(ii) In the comment of your input file you write "Performs a geometry and cell optimization at the same time. The stress tensor is </div><div class="">computed at every step“. If this is what you want to do simply use TYPE DIRECT_CELL_OPT instead. </div><div class=""><br class=""></div><div class="">Greetings, </div><div class="">Thomas Kühne</div><div class=""><div><br class=""><blockquote type="cite" class=""><div class="">Am 11.12.2023 um 10:17 schrieb Simone Ritarossi <<a href="mailto:sim.ritarossi@gmail.com" class="">sim.ritarossi@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class="">Dear users,<br class=""><br class="">I have a problem with the use of CELL_OPT at temperatures other than 0K. Following CP2K's guide (I could not find any discussions on the subject on the web), I understood that I have to 1) set the RUN_TYPE CELL_OPT, 2) define TYPE MD in the CELL_OPT section and 3) define an MD section. In the guide it says " <em style="font-family: "Times New Roman"; font-size: inherit;" class=""> Two possible schemes are available: (1) Zero temperature optimization; (2) Finite temperature optimization</em> ". <br class="">However, I do not get the optimization. .<br class="">I attach here the input and output files. I cannot understand the error in the output (I cannot find anything similar on the web): the abort message is " CPASSERT failed - motion/gopt_f77_methods.F:307"<br class=""><br class=""><br class="">Thank you for your time!<br class=""><div class=""><br class="webkit-block-placeholder"></div>
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<span id="cid:0f809a0e-b0c3-4376-9e59-a36bb946591e"><PCH_GST_TiTe2_CELL_OPT_MD.out></span><span id="cid:6d94a4ef-1911-485d-8b2f-df90de33d263"><PCH_GST_TiTe2_CELL_OPT_MD-MD-1.out></span><span id="cid:9e801ca8-93fe-47b4-b576-1aca96756390"><PCH_GST_TiTe2_CELL_OPT_MD.inp></span><span id="cid:b84dc39a-5a9c-4889-b9ab-4c330bfaea25"><PCH_GST_TiTe2_CELL_OPT_MD-MD-0.out></span><span id="cid:c1bd6edc-456a-42ac-a8f1-bf44ea277a4b"><job.err></span></div></blockquote></div><br class=""></div></body></html>
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