<div>Hi Lucas,</div><div><br /></div><div>Thanks for your answer. I have tested to increase the SCF convergence thresholds as you mentioned it: one calculation with (EPS_DEFAULT=10-10 et EPS_SCF=10-5) and one calculation with (EPS_DEFAULT=10-12 et EPS_SCF=10-6). In the former calculation, I had the same problem (increase of the SCF cycles along the trajectory) while in the latter SCF did not converge. <br /></div><div><br /></div><div>I tried improving SCF convergence by using an outer SCF loop but it was unsuccessful. The trajectory does not look unphysical, I don't see weird structures.</div><div><br /></div><div>It seems that the increasing number of SCF cycles comes from the combination of DIIS method and FULL_KINETIC preconditioner (maybe due to a numerical effect?) but I am stuck to overcome this difficulty. Do you see other potential reasons of this behavior? <br /></div><div><br /></div><div>Thanks a lot.</div><div><br /></div><div>Best regards,</div><div><br /></div><div>Dune<br /></div><div><br /></div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Le lundi 5 juin 2023 à 22:22:38 UTC+2, Lucas Lodeiro a écrit :<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr">As a first glance, your EPS_DEFAULT is 10⁻⁷ which is too big, I usually use 10⁻¹⁰ at least, or 10⁻¹² for more precise AIMD. Also a good relation between EPS_DEFAULT and EPS_SCF is to set the last one as the square root of the former.<div>All this affects the quality of the forces which dominates the MD... maybe if you check the geometry of the long SCF frames you could find some weird bond lengths or unphysical structures which can explain the behaviour.</div><div><br></div><div>Regards - Lucas</div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El lun, 5 jun 2023 a las 14:09, Dune André (<<a href data-email-masked rel="nofollow">dune....@gmail.com</a>>) escribió:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">Dear all,<br></div><div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"><br></div><div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">I
am facing an issue while running AIMD simulations of a box of ~1000
atoms. The system is an amorphous MOF made of Fe linked by benzene
tricarboxylate (named Fe-BTC).</div><div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"><br></div><div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">I
use PBE functional with DZVP basis set and GTH pseudopotential ; DIIS
method and FULL_KINETIC preconditioner. I perform the calculation from a
restart file. The first steps of the MD are quite fast with ~10 SCF
steps per MD step. But along the AIMD run, the SCF cycles become longer
and longer (~100 SCF steps per MD step). <br></div><div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"><br></div><div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">I
tried to use other OT method such as CG or other preconditioner such as
FULL_SINGLE_INVERSE but in both cases the SCF cycles are taking too
much time and sometimes fail to converge. Besides, FULL_ALL
preconditioner is too computationally expensive in terms of memory.<br></div><div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"><br></div><div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">Do you have some ideas of the origin of this increase of the SCF cycles? I attached the restart file to the message. <br></div><div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"><br></div><div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">Thanks in advance for your help,</div><div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"><br></div><div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">Kind regards,</div><div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"><br></div><div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">Dune André<br></div>
<p></p></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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