<div dir="ltr"><div dir="ltr">Sir,<br></div><div>I want to confirm one thing that is it possible that if we use same crystal structure for different potential functionals in Wien2k, then we can get change in the nature of band gap (Direct B.G. change into Indirect B.G.).</div><div>Thanks</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Dec 17, 2019 at 2:19 AM Peeyush kumar kamlesh <<a href="mailto:peeyush.physik.rku@gmail.com">peeyush.physik.rku@gmail.com</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 dir="auto">Thank you so much sir.</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 16 Dec 2019, 11:37 pm Peeyush kumar kamlesh, <<a href="mailto:peeyush.physik.rku@gmail.com" target="_blank">peeyush.physik.rku@gmail.com</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 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></div><div dir="auto"><br></div><div dir="auto">Regards</div><div dir="auto">Peeyush Kamlesh</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 16 Dec 2019, 9:06 pm Peeyush kumar kamlesh, <<a href="mailto:peeyush.physik.rku@gmail.com" rel="noreferrer" target="_blank">peeyush.physik.rku@gmail.com</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 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><div>
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<span style="font-variant-numeric:normal;font-variant-east-asian:normal"><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-variant-numeric:normal;font-variant-east-asian:normal"><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-variant-numeric:normal;font-variant-east-asian:normal"><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><p style="margin-bottom:0cm;line-height:100%"><span style="font-size:12pt"><br></span></p><p style="margin-bottom:0cm;line-height:100%"><span style="font-size:12pt">Kindly help me to identify and resolve the error.</span></p><p style="margin-bottom:0cm;line-height:100%"><span style="font-size:12pt"><br></span></p><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></div></div>
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