<div><br></div>Hi Nick<div><br></div><div> Actually EPS_SCHWARZ 1e-7. is not very tight. Maybe too many integrals are screened out instead. </div><div>The ASPC extrapolation methods might help. </div><div>You could also try diagonalization+mixing+smearing with a high smearing temperature, but this is in general slower than OT. </div><div>Best</div><div>Marcella</div><div><br></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, November 18, 2021 at 7:03:05 PM UTC+1 nwi...@berkeley.edu 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;"><br>There are not many energy fluctuations. Looking at printed force_eval (below) it shows that it pretty consistently decreases, with only one CG step moving away from minimum. I have not tried biasing the magnetization. Convergence does not seem to be unstable, it is very consistent, it's just much slower than I would expect for a proper wfn extrapolation considering the energy is changing by a small amount and the spin moment/charge on the site is not changing dramatically between steps.<div><br></div><div>It is possible, and has been pointed out to me, that the issue is the combination of (a) longrange HF functional, (b) shallow state, and (c) a reasonably tight screening of EPS_SCHWARZ 1e-7. The very small integrals that this introduces may cause the condition number to go up, therefore making the calculation slower.</div><div><br><div><p> ENERGY| Total <b>FORCE_EVAL</b> ( QS ) energy [a.u.]: -6495.957685447298900</p>
<p> ENERGY| Total <b>FORCE_EVAL</b> ( QS ) energy [a.u.]: -6495.962799617469500</p>
<p> ENERGY| Total <b>FORCE_EVAL</b> ( QS ) energy [a.u.]: -6495.968174215491672</p>
<p> ENERGY| Total <b>FORCE_EVAL</b> ( QS ) energy [a.u.]: -6495.969982458291270</p>
<p> ENERGY| Total <b>FORCE_EVAL</b> ( QS ) energy [a.u.]: -6495.974875112599875</p>
<p> ENERGY| Total <b>FORCE_EVAL</b> ( QS ) energy [a.u.]: -6495.977152106254835</p>
<p> ENERGY| Total <b>FORCE_EVAL</b> ( QS ) energy [a.u.]: -6495.983613254400552</p>
<p> ENERGY| Total <b>FORCE_EVAL</b> ( QS ) energy [a.u.]: -6495.987573339468327</p>
<p> ENERGY| Total <b>FORCE_EVAL</b> ( QS ) energy [a.u.]: -6495.975501539662218</p>
<p> ENERGY| Total <b>FORCE_EVAL</b> ( QS ) energy [a.u.]: -6495.980535609151048</p>
<p> ENERGY| Total <b>FORCE_EVAL</b> ( QS ) energy [a.u.]: -6495.985348311781308</p>
<p> ENERGY| Total <b>FORCE_EVAL</b> ( QS ) energy [a.u.]: -6495.988025124417618</p></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, November 18, 2021 at 1:18:07 AM UTC-8 <a href data-email-masked rel="nofollow">7510...@qq.com</a> 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">你好，我已收到邮件~谢谢</blockquote></div></blockquote></div>
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