<div>Hi</div><div><br></div><div>Your initial guess seems to be pretty bad: The structure at step 0 has a pressure of 5'546'592 bar and the first BFGS iteration reduces the energy by more than 50 Hartree, which is enormous. The volume of your cell increases by a factor of 2 over the 30 BFGS iterations. Maybe you could try to improve the initial configuration. This would certainly help the convergence of the SCF and BFGS.</div><div><br></div><div>Cheers Fabian<br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, 28 June 2021 at 20:50:52 UTC+2 tkuehne wrote:<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 style="word-wrap:break-word;line-break:after-white-space">Dear Tahere, <div><br></div><div>your geometry optimization is far from being converged. Instead of limiting the number </div><div>of optimization steps to 30, better simply rely on the convergence criteria. </div><div>SCF convergence, however, is much better when OT switches into the SD fallback mode </div><div>is always bad news. Try to reduce the OT stepsize …</div><div><br></div><div>Best, </div><div>Thomas<br><div><br><blockquote type="cite"></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>Am 28.06.2021 um 17:39 schrieb Tahere Kheshti <<a href data-email-masked rel="nofollow">tah...@gmail.com</a>>:</div><br></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div><div dir="ltr"><div>Hello everyone</div><div>I am attaching the input and output files. As you see
none of the criteria for optimized geometry
has been reached.
<span lang="en"><span><span>Do I need to increase the number of optimization steps?</span></span></span> how many is enough? (my structure has 114 atoms)</div><div><span lang="en"><span><span>Are the number of inner and outer SCF steps appropriate?</span></span></span></div><div><span lang="en"><span><span><br></span></span></span></div><div><span lang="en"><span><span>
<span lang="en"><span><span>Can you please tell me your suggestions?</span></span></span></span></span></span></div><div><span lang="en"><span><span><span lang="en"><span><span>Thanks<br></span></span></span>
</span></span></span></div><div><span lang="en"><span><span> <br></span></span></span>
</div></div><div><br></div></div></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>
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