<div dir="ltr">I have used 38 k-points for simulating 28 atom cell (LiNiMO4 type material). I have used GGA+U initially & then TB-mbj as a perturbation latter.<div><br></div><div>with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 23 Apr 2020 at 15:19, Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at">fabien.tran@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">
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<p>Either you k-mesh during SCF was very coarse or you made a mistake during in the procedure to make DOS.<br>
</p>
<p>You have to provide more details: w<span style="font-size:12pt">hich functional did</span><span style="font-size:12pt"> you use (PBE , PBE+U, ...</span><span style="font-size:12pt">), which system, which k-meshes, etc.</span></p>
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<div id="gmail-m_1788064920129552579divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>><br>
<b>Sent:</b> Thursday, April 23, 2020 11:35 AM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] Why the GAP appeared in DOS plot is lower than the GAP obtained during "Analysis"</font>
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<div dir="ltr">Dear Dr. Tran,<br>
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<div> The gap appeared is 4.606 eV in the "Analysis" while the plot shows 3.62 eV.</div>
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<div>with regards </div>
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<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Thu, 23 Apr 2020 at 13:43, Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a>> wrote:<br>
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<p>The gap shown in Analysis is :GAP in case.scf. If a different k-mesh (than the one used during the SCF calculation) is used for generating the DOS, then there may be a difference. Typically, one should increase the k-mesh for DOS.<br>
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<p>What is the difference between the gaps in Analysis and DOS in your case?<br>
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<div id="gmail-m_1788064920129552579gmail-m_2314461506203581011divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>>
on behalf of shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>><br>
<b>Sent:</b> Thursday, April 23, 2020 10:01 AM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> [Wien] Why the GAP appeared in DOS plot is lower than the GAP obtained during "Analysis"</font>
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<div dir="ltr">Dear Wien2k users,
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<div> We have seen that the GAP appeared in DOS plot is lower than the GAP obtained during "Analysis". Why it is so? what is the meaning of GAP appeared during "Analysis"</div>
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<div>Looking forward to your reply in this regard.</div>
<div><br>
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<div>with regards,<br clear="all">
<div><br>
</div>
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<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>
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<div dir="ltr">
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<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>
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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>