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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="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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