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<p>The differences between the band gaps are very small. Probably the calculations were done properly. It can happen that the nature of the band gap depends on the potential.</p>
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<div id="divRplyFwdMsg" dir="ltr"><font color="#000000" face="Calibri, sans-serif" style="font-size: 11pt;"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Peeyush kumar kamlesh <peeyush.physik.rku@gmail.com><br>
<b>Sent:</b> Monday, December 16, 2019 7:07 PM<br>
<b>To:</b> wien-request@zeus.theochem.tuwien.ac.at; wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> Re: [Wien] Error in Bandstructure with hf</font>
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<div dir="auto">Hi F. Tran sir,
<div dir="auto">Band gap in scf2hf is 1.51eV while that is 1.47eV (Indirect) and 1.54eV (direct) from spaghetti.</div>
<div dir="auto">I did not get any error message. Still I am not satisfied with the calculations. Also I don't have any reference that changing potential functionals causes change in the nature of band gap.<br>
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<div dir="auto">Regards</div>
<div dir="auto">Peeyush Kamlesh</div>
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<div class="gmail_attr" dir="ltr">On Mon, 16 Dec 2019, 9:06 pm Peeyush kumar kamlesh, <<a href="mailto:peeyush.physik.rku@gmail.com">peeyush.physik.rku@gmail.com</a>> wrote:<br>
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<div dir="ltr">Dear Wien2k users,
<div>When I run Scf calculations by using pbe potential i got direct bandgap, while when i run the same using hybrid functional then I got indirect band gap. Also value of band gap in scf2hf file and bandgap obtained by bandstructure are not same. The command
which i used are as follows:</div>
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<p style="line-height: 100%; margin-bottom: 0cm;"><span><font color="#222222"><font face="Arial, Helvetica, sans-serif"><font style="font-size: 12pt;">1) create case.klist_band as usual</font></font></font></span></p>
<p style="line-height: 100%; margin-bottom: 0cm;"><span><font color="#222222"><font face="Arial, Helvetica, sans-serif"><font style="font-size: 12pt;">2) run_bandplothf_lapw
</font></font></font></span><span><font color="#222222"><font face="Arial, Helvetica, sans-serif"><font style="font-size: 12pt;">-qtl -p</font></font></font></span></p>
<p style="line-height: 100%; margin-bottom: 0cm;"><span style="font-size: 12pt;">3) x spaghetti -hf -p</span></p>
<p style="line-height: 100%; margin-bottom: 0cm;"><span style="font-size: 12pt;"><br>
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<p style="line-height: 100%; margin-bottom: 0cm;"><span style="font-size: 12pt;">Kindly help me to identify and resolve the error.</span></p>
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<p style="line-height: 100%; margin-bottom: 0cm;"><span style="font-size: 12pt;">Thank you!</span></p>
<p style="line-height: 100%; margin-bottom: 0cm;"><span style="font-size: 12pt;">Peeyush Kamlesh</span></p>
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