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<p>I hope you know that forces with hybrid-DFT are not supported.</p>
<p>So if you use MSR1a (optimizing Positions) and -hf I can well
imagine that you get overlapping spheres.</p>
<p>Go back to your original struct file. You can optimize Positions
ONLY in PBE (or DFT+U or EECE).</p>
<p>You MUST NOT use -hf -min switches at the same time.</p>
<p><br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">Am 25.01.2022 um 09:48 schrieb shamik
chakrabarti:<br>
</div>
<blockquote type="cite"
cite="mid:CAA+63+rvQZshPe0KU_WeiCxf1pFOW2bQRbu3ihfPDKNfvCePkw@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">Dear Prof. Marks,
<div><br>
</div>
<div> I think there is a huge
misunderstanding. I am patient enough to see the simulation
converging. However, using MSR1a I am getting "error in mixer,
check RMT & model". Is it due to that the RMT's are too
close during the optimization of both density & atomic
coordinates?.. Should I eradicate the error by reducing the
RMT more, say by 8%?</div>
<div><br>
</div>
<div>Looking forward to hear you soon.</div>
<div><br>
</div>
<div>with regards, </div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Tue, 25 Jan 2022 at 13:19,
Laurence Marks <<a href="mailto:laurence.marks@gmail.com"
moz-do-not-send="true" class="moz-txt-link-freetext">laurence.marks@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="auto">1. Most of your questions have already been
answered.
<div dir="auto"><br>
<div dir="auto">2. I doubt that any of your calculations
are converged. You are being very impatient. Run more
iterations.</div>
<div dir="auto"><br>
</div>
<div dir="auto">3. Some of your questions such as
comparing hybrid fractions of 0.05 & 0.25 are
equivalent to comparing skiing and eating samosa.</div>
<div dir="auto"><br>
</div>
<div dir="auto">4. Stop fiddling in the hope that your
calculations will match expt. What is the point?</div>
<div dir="auto"><br>
</div>
<div dir="auto">Do not use Pratt</div>
<div dir="auto">DO NOT use Pratt</div>
<div dir="auto">DO NOT USE PRATT<br>
<br>
<div dir="auto">--<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering,
Northwestern University<br>
<a href="http://www.numis.northwestern.edu"
target="_blank" moz-do-not-send="true">www.numis.northwestern.edu</a><br>
"Research is to see what everybody else has seen, and
to think what nobody else has thought" Albert
Szent-Györgyi</div>
</div>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Tue, Jan 25, 2022,
12:12 AM shamik chakrabarti <<a
href="mailto:shamik15041981@gmail.com" target="_blank"
moz-do-not-send="true" class="moz-txt-link-freetext">shamik15041981@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
<div dir="ltr">Dear Wien2k users,
<div> In some
calculations, I have noticed that while MSR1 is
failing to achieve convergence we are getting fine
convergence by using PRATT. However, I am reaching the
final convergence by using MSR1. Is this process
correct?</div>
<div><br>
</div>
<div>I have another query, to change the scheme from
MSR1 to PRATT or PRATT to MSR1 should I need to stop
the calculation & edit case.inm or we can change
it during the running of SCF cycle.</div>
<div><br>
</div>
<div>Looking forward to hearing from you.</div>
<div><br>
</div>
<div>with regards,</div>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div style="font-size:small">Dr. Shamik
Chakrabarti</div>
<div style="font-size:small">Research
Fellow </div>
<div style="font-size:small">Department of
Physics</div>
<div style="font-size:small">Indian
Institute of Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar, India</div>
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-- <br>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div style="font-size:small">Dr. Shamik Chakrabarti</div>
<div style="font-size:small">Research Fellow </div>
<div style="font-size:small">Department of Physics</div>
<div style="font-size:small">Indian Institute of
Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar, India</div>
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