<div dir="ltr">Dear Prof. Tran,<div><br></div><div>                  I mean I am using <span style="color:rgb(0,0,0);font-family:URWPalladioL-Roma;font-size:9.9626pt">SCAN+rVV10. With this potential I have achieved an accurate band gap of ~ 1.32 eV for MoSe2 while with HSE06 I have obtained band gap ~ 1.5 eV. Any comments on this?</span></div><div><span style="color:rgb(0,0,0);font-family:URWPalladioL-Roma;font-size:9.9626pt"> </span></div><div><span style="color:rgb(0,0,0);font-family:URWPalladioL-Roma;font-size:9.9626pt">with regards,</span></div><div><span style="color:rgb(0,0,0);font-family:URWPalladioL-Roma;font-size:9.9626pt"><br></span></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, 30 Jul 2023 at 14:23, <<a href="mailto:fabien.tran@vasp.at">fabien.tran@vasp.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">In general, both SCAN and HSE06 are not supposed to describe properly <br>
van der Waals interactions. You can probably find a certain number of <br>
DFT papers on chalcogenides providing more detailed answers.<br>
<br>
<br>
On 29.07.2023 10:31, shamik chakrabarti wrote:<br>
> Dear Wien2k users,<br>
> <br>
>                  We know XC_SCAN is a very useful potential for<br>
> calculating total energy / electronic structure for chalcogenides.<br>
> However, whether HSE06 would be equally useful?<br>
> If yes, then how? as we know that HSE06 considers exact exchange but<br>
> do not include the Vanderwall Interaction.<br>
> <br>
> Looking forward to your response.<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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</blockquote></div><br clear="all"><div><br></div><span class="gmail_signature_prefix">-- </span><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>