<div dir="ltr">Thank you so much Sir</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, 25 Jan 2022 at 15:40, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</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>
<p>Then you have to reduce spheres. Use reduce_rmt <br>
</p>
<div>Am 25.01.2022 um 10:49 schrieb shamik
chakrabarti:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear Prof. Blaha,
<div><br>
</div>
<div> I have encountered the mentioned
problem while running the volume optimization of FePO4 using
GGA+U approach. I have edited the optimize.job by entering
"runsp_lapw -orb -fc 1.0 -ec 0.0001 -min" and have encountered
it during volume optimization.</div>
<div><br>
</div>
<div>Any response in this regard is awaited.</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 15:07,
Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</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>
<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>Am 25.01.2022 um 09:48 schrieb shamik chakrabarti:<br>
</div>
<blockquote type="cite">
<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" target="_blank">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">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">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>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
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<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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<pre cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
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<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>
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<pre cols="72">--
-----------------------------------------------------------------------
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Phone: +43-158801165300
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</blockquote></div><br clear="all"><div><br></div>-- <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></div></div></div></div></div></div></div>