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<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 class="moz-cite-prefix">Am 25.04.2023 um 11:01 schrieb Hülya
Gürçay:<br>
</div>
<blockquote type="cite"
cite="mid:CAJu6zMncTXRK5mE_J-Prrr2Q47GcZqqG8YkmOH=08SXeOAF+XQ@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr"><span class="gmail-im" style=""><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 class="gmail-im" style=""><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 class="gmail-im" style=""><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 class="moz-mime-attachment-header"></fieldset>
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</blockquote>
<pre class="moz-signature" cols="72">--
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
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