<div dir="auto"><div>In addition to what Peter said:</div><div dir="auto"><br><div dir="auto">* Please read carefully</div><div dir="auto"> <a href="http://www.numis.northwestern.edu/Presentations/DFT_Mixing_For_Dummies.pdf" rel="noreferrer noreferrer" target="_blank">http://www.numis.northwestern.edu/Presentations/DFT_Mixing_For_Dummies.pdf</a></div><div dir="auto"><br></div><div dir="auto">* Why are you trying to converge ee to 0.00001? This may be too small to be useful.</div><div dir="auto"><br></div><div dir="auto">* The most common reason for convergence problems is a bad problem, for instance RMTs too small, confused au for Angstroms.</div><div dir="auto"><br></div><div dir="auto">* What version are you using? With a recent one did you uncomment "STIFF"?</div><div dir="auto"><br></div><div dir="auto">* Check-mixing is much more useful than what you provided.<br><br><div data-smartmail="gmail_signature" dir="auto">--<br>Professor Laurence Marks (Laurie)<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu" rel="noreferrer noreferrer" 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><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Tue, Apr 25, 2023, 04:23 Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">peter.blaha@tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<p>Please check the relevant quantity. For a mbj calculation this is
usually the gap.</p>
<p>grep :GAP case.scf</p>
<p>Is it converged and stable ?</p>
<p>Also monitor :DIS how it changes (smooth or with jumps or with
long-term slow oszillations?), which may give further hints.<br>
</p>
<p>mBJ calculations sometimes converge quite difficult, because the
kinetic energy density (tausum) is mixed separately using PRATT
and the density mixing (using MSR1) may be confused because it
does not know about the tausum. In addition there is a "3rd
mixing" in lapw0 (potential mixing, which depends on the "greed"
of the last cycle - which cannot be changed by an input) <br>
</p>
<p>Sometimes it helps to:</p>
<p>i) change the mixing factor in case.inm_tau ( even larger when
convergence is slow but smooth, smaller when oszillating !)</p>
<p>ii) change for a couple of iterations (maybe 20) to PRATT in
case.inm, then continue again with MSR1</p>
<p><br>
</p>
<div>Am 25.04.2023 um 11:01 schrieb Hülya
Gürçay:<br>
</div>
<blockquote type="cite">
<div dir="ltr"><span><font color="#000000"> Dear Prof. Dr. Blaha and WIEN2k users,</font></span>
<div><font color="#000000"><br>
</font>
<div><font color="#000000"><span lang="en">I've been using
Wien2k since 4 months. I </span>am a physics master's
student, calculating the magnetic and thermoelectric
properties of quaternary Heusler compounds. I have a
question,</font></div>
<span><font color="#000000">
<div><br>
</div>
<div>Energy and charge converged with PBEsol but not with
PBEsol-mbj potential .<br>
</div>
<div><br>
</div>
<div>Xc potential : PBEsol - mbj<br>
cc: 0.0001</div>
<div>ec: 0.00001</div>
</font></span>
<div><span><font color="#000000">kmesh:20,20,20<br>
<br>
Below I am sharing the results got after 100, 150 and
200 iterations.<br>
<br>
cycle 100 <>(Sat Apr 22 21:59:29 +03 2023)
>(1/99 to go)
<div>
<div>:ENERGY convergence: 0 0.00001 .0001018050000000<br>
:CHARGE convergence: 0 0.0001 .0079100<br>
> energy in SCF NOT CONVERGED<br>
> stop</div>
</div>
<div><br>
cycle 150 <>(Sat Apr 22 23:24:49 +03 2023)
>(1/49 to go)<br>
:ENERGY convergence: 1 0.00001 .0000068950000000<br>
:CHARGE convergence: 0 0.0001 .0032008<br>
> charge in SCF NOT CONVERGED<br>
> stop</div>
<div><br>
</div>
<div> cyle 200 <>(Sun Apr 23 00:47:57 +03 2023)
>(1/98 to go)<br>
:ENERGY convergence: 1 0.00001 .0000027900000000<br>
:CHARGE convergence: 0 0.0001 .0021041<br>
> charge in SCF NOT CONVERGED<br>
</div>
<div>> stop</div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt"><br>
</div>
</font></span>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt"><font color="#000000">What should I do to get convergence?
Please give your valuable suggestions<br>
</font></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt"><font color="#000000"><br>
</font></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt"><font color="#000000">BestRegards,</font></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt"><font color="#000000">Hülya</font></div>
</div>
</div>
</div>
<br>
<fieldset></fieldset>
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<pre cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a href="mailto:peter.blaha@tuwien.ac.at" rel="noreferrer noreferrer noreferrer" target="_blank">peter.blaha@tuwien.ac.at</a>
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