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<p style="margin-top:0;margin-bottom:0">Dear Tran and Gavin</p>
<p style="margin-top:0;margin-bottom:0">I followed your recommendations as follows</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">1- File name: .dftd3.par.localhost</p>
<p style="margin-top:0;margin-bottom:0">2- File location: /home/osama</p>
<p style="margin-top:0;margin-bottom:0">3- File content: <span>1.0 0.538 0.0 5.42 0.0 4</span></p>
<p style="margin-top:0;margin-bottom:0">4- case.indftd3:</p>
<p style="margin-top:0;margin-bottom:0"></p>
<div>method bj<br>
func none<br>
grad yes<br>
pbc yes<br>
abc yes<br>
cutoff 95<br>
cnthr 40<br>
num no<br>
</div>
<p></p>
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</p>
<p style="margin-top:0;margin-bottom:0">The run gives:</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0"></p>
<pre><span style="font-size: 10pt;">> stop error
> dftd3 (16:48:34)
> struct2poscar (16:48:34)
-------- .machine0 : 3 processors
> lapw0 -dftd3 -p (16:48:31) starting parallel lapw0 at Wed Dec 27 16:48:31 +03 2017
cycle 1 (Wed Dec 27 16:48:31 +03 2017) (40/99 to go)
start (Wed Dec 27 16:48:31 +03 2017) with lapw0 (40/99 to go)
using WIEN2k_17.1 (Release 30/6/2017) in /home/osama/Wien2k171
on localhost.localdomain with PID 24331</span></pre>
Please comment about this<br>
<p></p>
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</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
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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> Wednesday, December 27, 2017 3:42:22 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] SCAN meta-GGA+ DFT-D</font>
<div> </div>
</div>
<div class="BodyFragment"><font size="2"><span style="font-size:11pt;">
<div class="PlainText">8 was a typo. Explanations about the name of the file are here:<br>
<a href="https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/man.pdf">https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/man.pdf</a><br>
For SCAN, the file contains<br>
1.0 0.538 0.0 5.42 0.0 4<br>
<br>
and in the 2nd line of case.indftd3, "default" has to be replaced<br>
by "none".<br>
<br>
<br>
On Wednesday 2017-12-27 06:36, Osama Yassin wrote:<br>
<br>
>Date: Wed, 27 Dec 2017 06:36:14<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: Re: [Wien] SCAN meta-GGA+ DFT-D<br>
><br>
><br>
>Dear Prof Tran<br>
><br>
><br>
>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<br>
>in your email that the name name has to be "8.dftd3par.hostname". Is the number "8" is a typo or it has to be there?!.<br>
><br>
><br>
>I understand that the file is a free format and the parameters are to be in the following sequence (for BJ)<br>
><br>
><br>
>1 0.538 0 5.42 4<br>
><br>
>where:<br>
><br>
>s6=1<br>
><br>
>a1= 0.538<br>
><br>
>s8=05.42<br>
><br>
>a2=version<br>
><br>
>alpha is not used<br>
><br>
>What is wrong with me?<br>
><br>
>Osama<br>
><br>
><br>
>Sent from Outlook<br>
><br>
>________________________________________________________________________________________________________________________________________________________________<br>
>From: Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of tran@theochem.tuwien.ac.at <tran@theochem.tuwien.ac.at><br>
>Sent: Tuesday, December 26, 2017 11:17:25 PM<br>
>To: A Mailing list for WIEN2k users<br>
>Subject: Re: [Wien] SCAN meta-GGA+ DFT-D <br>
>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>
>_______________________________________________<br>
>Wien mailing list<br>
>Wien@zeus.theochem.tuwien.ac.at<br>
><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
><br>
></div>
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