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<p>Hi,</p>
<p>Your procedure is correct and if no error message appeared, then the result should be ok. It could be that the hybrid functional leads to an indirect band gap.</p>
<p>How different are the band gaps in scf2hf and from spaghetti?</p>
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<p>F. Tran<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><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 4:36 PM<br>
<b>To:</b> wien-request@zeus.theochem.tuwien.ac.at; wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> [Wien] Error in Bandstructure with hf</font>
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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="margin-bottom:0cm; line-height:100%"><span style=""><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="margin-bottom:0cm; line-height:100%"><span style=""><font color="#222222"><font face="Arial, Helvetica, sans-serif"><font style="font-size:12pt">2) run_bandplothf_lapw
</font></font></font></span><span style=""><font color="#222222"><font face="Arial, Helvetica, sans-serif"><font style="font-size:12pt">-qtl -p</font></font></font></span></p>
<p style="margin-bottom:0cm; line-height:100%"><span style="font-size:12pt">3) x spaghetti -hf -p</span></p>
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<p style="margin-bottom:0cm; line-height:100%"><span style="font-size:12pt">Kindly help me to identify and resolve the error.</span></p>
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<p style="margin-bottom:0cm; line-height:100%"><span style="font-size:12pt">Thank you!</span></p>
<p style="margin-bottom:0cm; line-height:100%"><span style="font-size:12pt">Peeyush Kamlesh</span></p>
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