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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>
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<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="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of shamik chakrabarti <shamik15041981@gmail.com><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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<div dir="ltr" class="gmail_attr">On Thu, 23 Apr 2020 at 13:43, Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at">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_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>
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<div>with regards,<br clear="all">
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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 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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