<div dir="ltr"><div dir="ltr">Dear Prof. Blaha,<br></div><div dir="ltr"><br></div><div> Answering your question as follows;</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, 27 Nov 2021 at 19:55, 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">No. You have to "understand" your results.<br>
Once you understand them, you can decide if you neglect something or not.<br>
<br>
Is this a calculation with just one k-point ?<br></blockquote><div>Yes. It is a calculation with one k point </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<br>
look into case.outputt<br></blockquote><div><br></div><div>Near Fermi Energy: </div><div>case.outputtup: 0.00086 664.55 40.0000 0.37 0.0208</div><div>case.outputtdn: 0.00886 851.95 46.0000 0.28 0.0244<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<br>
These are data without broadening and you should see how many electrons <br>
(integral of DOS, 3rd column) are up to EF.<br>
<br>
In addition, check out the :BAND ranges in scf2<br>
You should see a correspondence of those with the DOS (in Ry).<br><br></blockquote><div> There are 217 bands</div><div><br></div><div> Looking forward to your response.</div><div><br></div><div>with regards, </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<br>
Am 27.11.2021 um 14:08 schrieb shamik chakrabarti:<br>
> Yes, the gap 2.875 eV is the value found from SCF. I have tried with <br>
> broadening 0.001 & also with 0.000...however, it shows no improvement. <br>
> Is it due to numerical noise & can be neglected?<br>
> <br>
> On Sat, 27 Nov 2021 at 18:30, Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a> <br>
> <mailto:<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a>>> wrote:<br>
> <br>
> Is 2.875 eV the value of :GAP in case.scf? If yes, it looks like if<br>
> the Fermi energy<br>
> is not placed correctly on the DOS, because the gap between the<br>
> valence and<br>
> conduction band seems to be close to 2.875 eV.<br>
> Could it be due to the broadening in <a href="http://case.int" rel="noreferrer" target="_blank">case.int</a> <<a href="http://case.int" rel="noreferrer" target="_blank">http://case.int</a>>? Try<br>
> to execute tetra with a reduced (or no) broadening.<br>
> <br>
> ________________________________________<br>
> From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>>> on behalf of<br>
> shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a><br>
> <mailto:<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>>><br>
> Sent: Saturday, November 27, 2021 7:54 AM<br>
> To: A Mailing list for WIEN2k users<br>
> Subject: [Wien] Confusion about DOS<br>
> <br>
> Dear Wien2k users,<br>
> <br>
> I have plotted DOS for material with converged<br>
> SCF using HSE06. I got a bandgap of 2,875 eV. However, in the<br>
> plotted DOS it can be seen that a small amount of DOS from the<br>
> valence band is crossing the Fermi energy. I have attached the plot<br>
> to this mail.<br>
> <br>
> Is this crossing can be neglected or I should have to change some<br>
> other parameters like broadening etc.<br>
> <br>
> with regards,<br>
> <br>
> --<br>
> Dr. Shamik Chakrabarti<br>
> Research Fellow<br>
> Department of Physics<br>
> Indian Institute of Technology Patna<br>
> Bihta-801103<br>
> Patna<br>
> Bihar, India<br>
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> <br>
> <br>
> <br>
> -- <br>
> Dr. Shamik Chakrabarti<br>
> Research Fellow<br>
> Department of Physics<br>
> Indian Institute of Technology Patna<br>
> Bihta-801103<br>
> Patna<br>
> Bihar, India<br>
> <br>
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> <br>
<br>
-- <br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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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></div>