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<p style="margin-top:0;margin-bottom:0">Dear Prof Tran</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">I created the file .dftd3par.localhost (localhost is my hostname) and placed it in my home directory. However, dftd3 stops with error after lapw0. You mentioned in your email that the name name has to be "<font size="2"><span style="font-size:11pt;">8.dftd3par.hostname</span></font>".
Is the number "8" is a typo or it has to be there?!.</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">I understand that the file is a free format and the parameters are to be in the following sequence (for BJ)</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">1 0.538 0 5.42 4</p>
<p style="margin-top:0;margin-bottom:0">where:<br>
</p>
<p style="margin-top:0;margin-bottom:0">s6=1<br>
</p>
<p style="margin-top:0;margin-bottom:0">a1= 0.538</p>
<p style="margin-top:0;margin-bottom:0">s8=05.42<br>
</p>
<p style="margin-top:0;margin-bottom:0">a2=version</p>
<p style="margin-top:0;margin-bottom:0">alpha is not used<br>
</p>
<p style="margin-top:0;margin-bottom:0">What is wrong with me?</p>
<p style="margin-top:0;margin-bottom:0">Osama<br>
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Sent from <a href="http://aka.ms/weboutlook" id="LPNoLP">Outlook</a></div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of tran@theochem.tuwien.ac.at <tran@theochem.tuwien.ac.at><br>
<b>Sent:</b> Tuesday, December 26, 2017 11:17:25 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] SCAN meta-GGA+ DFT-D</font>
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<div class="PlainText">Hi,<br>
<br>
SCAN and D3 were combined here<br>
<a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.94.115144">https://journals.aps.org/prb/abstract/10.1103/PhysRevB.94.115144</a><br>
<br>
To use this method, you need to specify parameters in a file<br>
8.dftd3par.hostname). More details are in Sec. 7.2 of the user's guide.<br>
<br>
FT<br>
<br>
<br>
On Tuesday 2017-12-26 17:57, Osama Yassin wrote:<br>
<br>
>Date: Tue, 26 Dec 2017 17:57:57<br>
>From: Osama Yassin <oayassin63@outlook.com><br>
>Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
>To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
>Subject: [Wien] SCAN meta-GGA+ DFT-D<br>
><br>
><br>
>Hello<br>
><br>
><br>
>Is the the SCAN and/or revTPSS meta-GGA functionals compatible with DFT-D?..<br>
><br>
><br>
>Sent from Outlook<br>
><br>
><br>
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