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<span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; line-height: normal;">Dear Fabrizio </span></div>
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<span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; line-height: normal;">Thank you for your assistance, and sorry for the late reply. I tried to change the input_dft field to </span><span style="caret-color: rgb(32, 31, 30); color: rgb(32, 31, 30); font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; background-color: rgb(255, 255, 255); display: inline !important; line-height: normal;">MGGA_X_TB09,
as you suggested. Even though the code runs a bit longer than it does with the TB09 string, it eventually crashes exactly in the same way.</span></div>
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<span style="caret-color: rgb(32, 31, 30); color: rgb(32, 31, 30); font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; background-color: rgb(255, 255, 255); display: inline !important; line-height: normal;">It seems that this functional is a bit tricky
to use.</span></div>
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<span style="caret-color: rgb(32, 31, 30); color: rgb(32, 31, 30); font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important"><br>
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<span style="caret-color: rgb(32, 31, 30); color: rgb(32, 31, 30); font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; background-color: rgb(255, 255, 255); display: inline !important; line-height: normal;">Thank you for the advice</span></div>
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<span style="caret-color: rgb(32, 31, 30); color: rgb(32, 31, 30); font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; background-color: rgb(255, 255, 255); display: inline !important; line-height: normal;">Fábio Costa</span></div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>De:</b> users <users-bounces@lists.quantum-espresso.org> em nome de Fabrizio Ferrari <ferrariruffino.fz@gmail.com><br>
<b>Enviado:</b> segunda-feira, 14 de outubro de 2019 15:06<br>
<b>Para:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Assunto:</b> Re: [QE-users] On the use of the modified Becke-Johnson (TB09) functional</font>
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<div>Dear Fabio,</div>
<div>there has been quite recently a 'more consistent' incorporation of libxc functionals into the QE code (look at 'develop' branch in GitLab).</div>
<div>In order to use them, as you already did, you have to put their names into the input_dft string, but it is necessary to write their complete name, so, for example, in your case it is MGGA_X_TB09, not just TB09 ( a complete list of the names is shown at:
<a href="https://www.tddft.org/programs/libxc/functionals/">https://www.tddft.org/programs/libxc/functionals/</a> ).</div>
<div>However, that functional belongs to a subset of functionals that need additional information with respect to most of the other cases in order to be properly used so, at the moment, there are no guarantees on their correct operation.</div>
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<div>Best regards,</div>
<div>Fabrizio<br>
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<div dir="ltr" class="x_gmail_attr">On Mon, Oct 14, 2019 at 3:11 PM Fabio Costa <<a href="mailto:fabiocosta4@hotmail.com">fabiocosta4@hotmail.com</a>> wrote:<br>
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Dear all</div>
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I'm having some difficulties to work with the TB09 functional. After some reading, I found in some old posts that this can be done by compiling QE with Libxc, and by adding the line 'input_dft='tb09'' in the pw.x input.</div>
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When I try to use this functional, the scf calculation always ends like this:</div>
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total energy = NaN Ry Harris-Foulkes estimate = -11.24358313 Ry estimated scf accuracy < 0.01858366 Ry iteration # 18 ecut= 120.00 Ry beta= 0.10 Davidson diagonalization with overlap %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiaghg (7): eigenvectors failed to converge %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
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<span style="color:rgb(0,0,0); font-family:Calibri,Helvetica,sans-serif; font-size:12pt">What draws my attention is that always in the last cycle before the error the total energy is printed as NaN. The parameters to the calculation seem to be fine, as it ends
smoothly without the input_dft line.</span><br>
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<div><font size="3" face="Calibri, Helvetica, sans-serif" color="#000000">By searching in the QE user guide, there is a reference to the work of E. Germaneau, which lead me to his paper
<font face="Calibri, Helvetica, sans-serif" color="#000000"><font size="3"><span style="font-size:12pt; line-height:normal">(</span></font></font><span style="margin:0px; font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(136,136,136); text-align:left; display:inline; line-height:normal">DOI:</span><span style="margin:0px; font-family:Roboto,Arial,sans-serif; font-size:12px; color:rgb(136,136,136); text-align:left; display:inline"><span style="margin:0px; font-family:Calibri,Helvetica,sans-serif; font-size:12pt; line-height:normal"> </span></span><span style="margin:0px; font-family:Calibri,Helvetica,sans-serif; font-size:12px; outline:medium none currentcolor; background-image:none; text-align:left; display:inline"><a href="http://dx.doi.org/10.1016/j.cpc.2013.02.020" rel="noopener" target="_blank" style="margin:0px; font-family:Roboto,Arial,sans-serif; outline:medium none currentcolor; background-image:none; display:inline"><span style="font-size:12pt; line-height:normal">10.1016/j.cpc.2013.02.020</span></a></span><span style="margin:0px; font-family:Calibri,Helvetica,sans-serif; font-size:12pt; outline:medium none currentcolor; background-image:none; text-align:left; display:inline; line-height:normal">)</span>,
where the results of his implementation are presented. Even </font><font face="Calibri, Helvetica, sans-serif" color="#000000"><span>though, it is unclear to me how to use the functional </span></font><font face="Calibri, Helvetica, sans-serif" color="#000000">correctly.<font size="3"> </font></font></div>
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<div><font size="3" face="Calibri, Helvetica, sans-serif" color="#000000"><span>Thanks for any assistance</span></font></div>
<div><font size="3" face="Calibri, Helvetica, sans-serif" color="#000000"><span>Fábio Costa</span></font></div>
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