<div dir="ltr">Dear Prof. Blaha,<div><br></div><div> I have reached convergence using PRATT smoothly with a convergence parameter 0.20. Although, I have switched back to MSR1 for some cases, for some cases I have got error in mixer again after getting back to MSR1?</div><div> Sir, whether a well converged solution with PRATT ( using convergence parameter 0.20.) is reliable?</div><div><br></div><div>with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 20 Jan 2022 at 22:28, 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>MSR1a also optimizes positions. A possible mixer error is that
spheres start to overlap during this optimization. Read the error
messages in detail.</p>
<p>PRATT does NOT change atomic positions, but attempts only to
converge the electrons. Be aware: PRATT can with a small mixing
give the impression of convergence (although it is not), or with a
larger mixing diverge. Final convergence with PRATT is not easy to
reach. You should use it only in rare cases where MSR1 has
problems and only for some time, then coming back to MSR1.</p>
<p>Notice the difference between MSR1 and MSR1a !!!<br>
</p>
<div>Am 20.01.2022 um 10:51 schrieb shamik
chakrabarti:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear Wien2k users & experts,
<div><br>
</div>
<div> In the case of structural
optimization (volume or c/a etc) of some structures, I have
encountered an error viz., "error in mixer". However, if I
switched the scheme MSR1a in case.inm to PRATT, it converges
smoothly. Now my queries are;</div>
<div><br>
</div>
<div>(1) Is it proper to get a converged solution with PRATT
i.e. it is not leading to a local minimum?</div>
<div>(2) Should I always need to obtain the converged solution
with MSR1a instead of PRATT?..</div>
<div><br>
</div>
<div>Looking forward to your advice in this regard.</div>
<div><br>
</div>
<div>with regards, <br clear="all">
<div><br>
</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>
</div>
</div>
<br>
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<pre cols="72">--
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
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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>