<div dir="ltr"><div><span style="font-size:11pt;line-height:107%;font-family:Calibri,sans-serif">Dear Prof. Dr. Blaha and Prof. Dr. Marks,</span></div><div><span style="font-size:11pt;line-height:107%;font-family:Calibri,sans-serif"><br></span></div><div><span style="font-size:11pt;line-height:107%;font-family:Calibri,sans-serif">Thank you for your valuable solutions,</span></div><div><span style="font-size:11pt;line-height:107%;font-family:Calibri,sans-serif">I'm using WIEN2k 21 version,<br></span></div><div><span style="font-size:11pt;line-height:107%;font-family:Calibri,sans-serif"><br></span></div><span style="font-size:11pt;line-height:107%;font-family:Calibri,sans-serif"><div>In 200 iterations, <span style="font-size:11pt">Grep
:GAP case.scf, it is all 0 value. </span></div><div><span style="font-size:11pt">in inm_tau file; </span></div><div><span style="font-family:Arial,Helvetica,sans-serif;font-size:small">0.40 mixing FACTOR for BROYD/PRATT scheme</span></div><div><span style="font-family:Arial,Helvetica,sans-serif;font-size:small">grep :DIS values are oscillating as you can see below it's graph.</span></div></span><div><span style="font-size:11pt;line-height:107%;font-family:Calibri,sans-serif"><img src="cid:ii_lh65ynrv0" alt="image.png" width="476" height="401" style="margin-right: 0px;"><br></span></div><div><span style="font-size:11pt;line-height:107%;font-family:Calibri,sans-serif"><br></span></div><div><span style="font-size:11pt;line-height:107%;font-family:Calibri,sans-serif"><br></span></div><div><span style="font-size:11pt;line-height:107%;font-family:Calibri,sans-serif">I tried </span>0.20 and 0.10 for mixing FACTOR for BROYD/PRATT scheme</div><div><span style="font-size:11pt;line-height:107%;font-family:Calibri,sans-serif"><p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:11pt"><br></p><div><span style="font-size:11pt;line-height:107%"><p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:11pt">With 0.20;</p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:11pt"> cycle 200 (Tue Apr 25 23:32:15 +03 2023) (1/98 to go)</p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:11pt">:ENERGY convergence:
1 0.00001 .0000022000000000</p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:11pt">:CHARGE convergence:
0 0.0001 .0017906</p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:11pt">> charge in SCF
NOT CONVERGED</p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:11pt">> stop</p></span></div><img src="cid:ii_lh6682zt2" alt="image.png" width="483" height="418"><br></span></div><div><span style="font-size:11pt;line-height:107%;font-family:Calibri,sans-serif"><br></span></div><div><span style="font-size:11pt;line-height:107%;font-family:Calibri,sans-serif"><br></span></div><div><span style="font-size:11pt;line-height:107%;font-family:Calibri,sans-serif"><br></span></div><div><span style="font-size:11pt;line-height:107%;font-family:Calibri,sans-serif"><p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:11pt">With 0.1;</p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:11pt">cycle 200 (Tue Apr
25 23:26:47 +03 2023) (1/98 to go)</p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:11pt">:ENERGY convergence:
1 0.00001 .0000034700000000</p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:11pt">:CHARGE convergence:
0 0.0001 .0042401</p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:11pt">> charge in SCF
NOT CONVERGED</p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:11pt">> stop</p><p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:11pt"><br></p><img src="cid:ii_lh668kq83" alt="image.png" width="454" height="390"><p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:11pt"><br></p></span></div><div><font face="Calibri, sans-serif"><span style="font-size:14.6667px"><br></span></font></div><div><font face="Calibri, sans-serif"><span style="font-size:14.6667px"><br></span></font></div><div><br></div><div>You can find below my mBJ calculation steps that i've done , is there any mistakes in my calculation steps?</div><div><br></div><div>1. I've made scf calculations with exchange correlation pot. PBEsol and it converged for ec:0.00001 and cc:0.0001 parameters</div><div>2. I have created a new directory called scf_mbj and copied the directory where the scf files located this directory.</div><div>3. I used these commands respectively ;</div><div>4. init_mbj </div><div>5. runsp_lapw -i 1 -NI</div><div>6. save_lapw PBEsol</div><div>7. init_mbj_lapw</div><div>8. I choose 1, mBJ (for bulk solids)</div><div>9. I choose 0, original mBJ</div><div>10. runsp_lapw -i 200 -cc 0.0001 -ec 0.00001</div><div><br></div><div><br></div><div>Your suggestions are valuable for me ,</div><div>Thanks in advance</div><div><br></div><div><br></div><div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Laurence Marks <<a href="mailto:laurence.marks@gmail.com">laurence.marks@gmail.com</a>>, 25 Nis 2023 Sal, 12:39 tarihinde şunu yazdı:<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"><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 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:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);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">--
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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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