<!DOCTYPE html>
<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body>
<p>Dear K.AK,</p>
<p>I see here at least a few reasons which could impair your
calculation.</p>
<p>1. Hybrid functional - do you really need it? Geometries even of
3d complexes are quite good with GGA, which is tremendously faster
in periodic calculations. Wouldn't PBE (with dispersion
correction) fit?<br>
</p>
<p>2. GAPW+6-31G? Any specific reason? I would take typical GPW
together with MOLOPT bases.</p>
<p>3. Your cell size is >30x30x30 A quite loaded with atoms.
Surely it will be slow and memory-consuming.</p>
<p>4. Convergence issues are quite common with metal complexes, some
efforts could be necessary to overcome.</p>
<p>Yours,</p>
<p>Anton<br>
</p>
<div class="moz-cite-prefix">Am 23.11.2023 um 10:10 schrieb K.AK:<br>
</div>
<blockquote type="cite"
cite="mid:ac837fd8-7833-4871-a8b1-acf6099ccee5n@googlegroups.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
Dear experts,<br>
<div><br>
</div>
<div>
<div>I try to optimize MOF structure by performing periodic DFT
calculations. </div>
<div><br>
</div>
<div>I have performed the calculations under the periodic
conditions of the attached input file.</div>
<div><br>
</div>
<div>But, the computation time is very long and the convergence
is not good.</div>
<div><br>
</div>
<div>Please advise about the cp2k simulation method and input
file.</div>
<div><br>
</div>
<div>
<div>The input files have been attached below.</div>
<div><br>
</div>
</div>
<div><br>
</div>
<div>Many thanks,<br>
</div>
<div>K.AK</div>
</div>
-- <br>
You received this message because you are subscribed to the Google
Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it,
send an email to <a
href="mailto:cp2k+unsubscribe@googlegroups.com"
moz-do-not-send="true" class="moz-txt-link-freetext">cp2k+unsubscribe@googlegroups.com</a>.<br>
To view this discussion on the web visit <a
href="https://groups.google.com/d/msgid/cp2k/ac837fd8-7833-4871-a8b1-acf6099ccee5n%40googlegroups.com?utm_medium=email&utm_source=footer"
moz-do-not-send="true">https://groups.google.com/d/msgid/cp2k/ac837fd8-7833-4871-a8b1-acf6099ccee5n%40googlegroups.com</a>.<br>
</blockquote>
</body>
</html>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/b8c118e7-b817-43d6-8dd2-b557f6affdf3%40gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/b8c118e7-b817-43d6-8dd2-b557f6affdf3%40gmail.com</a>.<br />