<div dir="ltr">Dear Dr. Blaha,<div><br></div><div>1. Case: I get 4.85 eV for LDA and then MBJ without SO (4.77 eV with SO)</div><div><br></div><div>2. Case: I get 4.74 eV for PBE and then MBJ without SO (4.79 eV with SO)<br></div><div><br></div><div>In the 1. case band gap decreases with SO, but in the 2. case band gap increases. </div><div><br></div><div>I use Emax=5 eV for both calculations. </div><div><br></div><div>As far as I know, for SO calculation Emax should be chosen carefully. I did another calculation with Emax = 6eV.</div><div><br></div><div>This time, in both cases, the band gap increases with SO. </div><div><br></div><div>In literature, band gap decrease is expected with SO, but I get band gap increase in my calculations. <br></div><div><br></div><div>My question is if there is something else should I check. Or how one can explain the band gap increase?</div><div><br></div><div>Best regards.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, May 11, 2024 at 7:14 PM Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at">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"><u></u>
<div>
<p>Do you get identical gaps for:</p>
<p>LDA and then MBJ (no SO)</p>
<p>PBE and then MBJ (no SO) ???</p>
<p>If you did everything right, there is no reason why adding SO at
the end should give a different result.</p>
<p>Probably some other mistake ... ?</p>
<p><br>
</p>
<div>Am 11.05.2024 um 17:32 schrieb Yakup
Boran:<br>
</div>
<blockquote type="cite">
<div dir="auto">
<div dir="auto">Dear Dr Blaha,</div>
<div dir="auto"><br>
</div>
<div dir="auto">I think I did not write clear enough. </div>
<div dir="auto"><br>
</div>
<div dir="auto">The calculation was done by following:</div>
<div dir="auto"><br>
</div>
<div dir="auto">1. I did regular scf calculation with LDA </div>
<div dir="auto">2. I added mBJ on it. </div>
<div dir="auto">3. Then I added SOC. </div>
<div dir="auto"><br>
</div>
<div dir="auto">I repeated the same calculation with PBE. </div>
<div dir="auto"><br>
</div>
<div dir="auto"><br>
</div>
Thank you</div>
<div><br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">11 May 2024 Cmt, saat 17:08
tarihinde Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>>
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>
<p>No.</p>
<p>These 2 calculations should be exactly the same.</p>
<p>What matters is only: XC_MBJ</p>
<p>Everything in parenthesis is only a comment to give you
a few common options.</p>
</div>
<div>
<p><br>
</p>
<div>Am 11.05.2024 um 16:00 schrieb Yakup Boran:<br>
</div>
<blockquote type="cite">
<div dir="auto">
<div dir="auto">Dear Dr Blaha,</div>
<div dir="auto"><br>
</div>
<div dir="auto">Thank you for your response. </div>
<div dir="auto"><br>
</div>
<div dir="auto">———————————</div>
<div dir="auto">case.in0 for LDA is</div>
<div dir="auto"><br>
</div>
<div dir="auto">
<div>TOT XC_MBJ (
(XC_PBE,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN) </div>
<div dir="auto"><br>
</div>
<div dir="auto"> R2V IFFT (R2V) </div>
<div dir="auto"><br>
</div>
<div dir="auto"> 30 30 48 2.00 1 NCON 9 # min
IFFT-parameters, enhancement factor, iprint, NCON
n</div>
<br>
</div>
——————————-</div>
<div dir="auto">
<div dir="auto">Case.in0 for PBE</div>
<div dir="auto"><br>
</div>
<div>TOT XC_MBJ (
(XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN) </div>
<div dir="auto"> </div>
<div dir="auto">R2V IFFT (R2V) </div>
<div dir="auto"><br>
</div>
<div dir="auto">30 30 48 2.00 1 NCON 9 # min
IFFT-parameters, enhancement factor, iprint, NCON n</div>
<br>
</div>
<div dir="auto">———————-</div>
<div dir="auto"><br>
</div>
<div dir="auto">Best regards</div>
<div dir="auto"><br>
<div class="gmail_quote" dir="auto">
<div dir="ltr" class="gmail_attr">11 May 2024 Cmt,
saat 16:03 tarihinde Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>>
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">I'm
not quite sure I understand what you did.<br>
<br>
You are always using mBJ (for VX), but how do
you mix in LDA or PBE ?<br>
<br>
By default we use LDA for VC, (and anything for EX
and EC, since this is <br>
not important).<br>
<br>
Usually, the choice of VC has only a small effect
(as compared to VX).<br>
<br>
Please show the 2 lines in case.in0<br>
<br>
<br>
Am 10.05.2024 um 15:56 schrieb Yakup Boran:<br>
> Dear Wien2K users,<br>
> I am running a calculation for a
Bi-containing compound with a <br>
> tetragonal structure type. I used LDA with
mBJ, and then, due to the <br>
> heavy Bi atom, I did the SOC calculation. The
calculated band gap <br>
> energy with SOC is smaller than without SOC.
I checked the literature, <br>
> and the band gap decrease is common for SOC
calculation. However, if I <br>
> use PBE-GGA with mBJ (instead of LDA with
mBJ), the band gap energy <br>
> with SOC is greater than without SOC, which
is contrary to the <br>
> literature.<br>
><br>
> Is it possible that I get a band gap
decrease with LDA while I get a <br>
> band gap increase with PBE-GGA when the SOC
effect is taken into <br>
> consideration?<br>
><br>
> Any response will be appreciated. <br>
><br>
> Best Regards<br>
><br>
> Yakup Bran<br>
><br>
>
_______________________________________________<br>
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-- <br>
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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" style="font-family:monospace" target="_blank">peter.blaha@tuwien.ac.at</a>
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
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