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Dear Banhi,</div>
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this is the file you were looking for. However, I strongly suggest you to get a newer (ideally the latest) QE release, since there have been a lot of changes in the dft part since v6.7, including the management of the libxc external parameters which now should
be simpler (you can have a look at the libxc section in the user_guide).</div>
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<br>
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Cheers,</div>
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Fabrizio<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Banhi Chatterjee <Banhi.Chatterjee@ijs.si><br>
<b>Sent:</b> Monday, July 11, 2022 4:45 PM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] Convergence issue with the mbJ TB09 functional</font>
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<p>Dear uses and developers,</p>
<p>I am trying to run a calculation (with QE v 6.7 ) with the mbJ functional using the following input:</p>
<p>&SYSTEM<br>
degauss = 1.0049585400d-02<br>
ecutrho = 6.0000000000d+02<br>
ecutwfc = 6.0000000000d+01<br>
ibrav = 0<br>
nat = 16<br>
nosym = .false.<br>
ntyp = 3<br>
occupations = 'smearing'<br>
smearing = 'm-v'<br>
input_dft = 'tb09'<br>
/</p>
<p>However, I end up with the error:</p>
<p>Error in routine cdiaghg (121):<br>
eigenvectors failed to converge</p>
<p>The calculation converges with the vDW functional.</p>
<p>I have seen a discussion on a similar issue in the following post.</p>
<p><a href="https://lists.quantum-espresso.org/pipermail/users/2019-November/043591.html">https://lists.quantum-espresso.org/pipermail/users/2019-November/043591.html</a></p>
<p>However, the solution as suggested by Fabrizio: "</p>
<pre>I added some lines in the attached file 'Modules/xc_mgga_drivers.f90' so
that, by replacing it with the original one, you should be able to set the
c parameter in tb09."<br><br>I cannot find the attached file to proceed with this anymore. I would appreciate any help on this issue.<br><br>Regards<br>Banhi</pre>
<div>-- <br>
<div class="x_pre" style="margin:0; padding:0; font-family:monospace">Dr. Banhi Chatterjee<br>
Post-doctoral researcher<br>
Jozef stefan Institute, Ljubljana, Slovenia<br>
e-mail: <a href="mailto:Banhi.Chatterjee@ijs.si">Banhi.Chatterjee@ijs.si</a><br>
<a href="mailto:banhiphy@gmail.com">banhiphy@gmail.com</a></div>
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