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<p>Hi,<br>
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<p>Do first a geometry optimization with a functional that is appropriate for that (PBE, PBEsol, SCAN, ...).<br>
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<p>Then, do the mBJ calculation at the optimized geometry.<br>
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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 fatima DFT <fatimadft5@gmail.com><br>
<b>Sent:</b> Saturday, December 26, 2020 4:55 AM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] does dftd3 not work with mBJ</font>
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<div>Thank you Sir for a detailed explanation.
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<div dir="auto">First goal is to optimize the geometry and then band gap.</div>
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<div dir="auto">I got your point.</div>
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<div dir="auto">Thank you very much</div>
<div dir="auto">Fatima</div>
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<div dir="ltr" class="gmail_attr">On Sat, Dec 26, 2020, 00:56 Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at">fabien.tran@tuwien.ac.at</a>> wrote:<br>
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Hello,<br>
<br>
When mBJ is specified with XC_MBJ in case.in0, the total energy is calculated with LDA (grep for :POT in case.scf). There exist no dftd3 parameters for LDA. You have to specify another functional (e.g., PBE) for the energy in case.in0:<br>
EX_PBE EC_PBE VX_MBJ VC_LDA<br>
<br>
Besides, I see no interest in combining dftd3 and mBJ. mBJ is for the band gap, while dftd3 is for the geometry and cohesive energy.<br>
What is your goal?<br>
<br>
<br>
From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of fatima DFT <<a href="mailto:fatimadft5@gmail.com" target="_blank" rel="noreferrer">fatimadft5@gmail.com</a>><br>
Sent: Friday, December 25, 2020 1:11 PM<br>
To: A Mailing list for WIEN2k users<br>
Subject: [Wien] does dftd3 not work with mBJ<br>
<br>
Dear Wien2k Users<br>
Merry Christmas!<br>
<br>
Could someone please confirm that dftd3 does not support mBJ?<br>
I can run it with PBE but with mBJ it does not work.<br>
<br>
Thank you in advance<br>
<br>
Fatima <br>
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