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<p>Hi Kush,</p>
<p>Your eps values are probably not tight enough, try lowering them:<br>
</p>
<p> EPS_DEFAULT 1.0E-10 -> EPS_DEFAULT 1.0E-12<br>
EPS_PGF_ORB 1.0E-03 -> EPS_PGF_ORB 1.0E-06 or lower
(this probably even triggers a warning in your output!)<br>
</p>
<p> EPS_SCHWARZ 1.0E-6 -> EPS_SCHWARZ 1.0E-7 or lower<br>
</p>
<p>Also MAX_SCF for the inner scf loop should not be larger than 30:</p>
<p>MAX_SCF 300 -> MAX_SCF 30<br>
</p>
<p>Cheers,</p>
<p>Fabian<br>
</p>
<div class="moz-cite-prefix">On 30.11.2021 13:24, Kushagra Agrawal
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:771f2659-5377-4cfd-b3b4-34c0c51d504an@googlegroups.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div>Hi</div>
<div>I am trying to run a DFT calculation for the QM part of a
QM/MM region with hybrid functional PBE0.</div>
<div>When I run it, the energy of SCF gives random value for each
iteration instead of systematically going<img
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alt="" moz-do-not-send="true"> down as expected. Naturally,
the system also does not converge after long cycles. can someone
point to what could be wrong in my file. I am attaching my input
file here for reference.</div>
<div>Regards</div>
<div>Kush<img
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alt="" moz-do-not-send="true"></div>
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