<div dir="ltr"><div>Hello,</div><div>the message simply means that the chosen functional depends on a number of parameters that can be 'manually' set by the user, otherwise their default value is kept. As far as I could see the external dependence on parameters in SCAN has been introduced in the last releases of libxc (v5.0.0 and 5.1.0). In the preceding versions they were fixed.<br></div><div>Below the output of a XC-info program that will be available in the next release of QE and that provides infos on the libxc functionals (you can try it in the develop version)<br></div><div>----------------------------------------------------------------------------------</div><div>SCAN = mgga_x_scan (263) + mgga_c_scan (267)<br></div><div><br></div><div>Functional with ID: 263</div>The functional 'SCAN exchange of Sun, Ruzsinszky, and Perdew' is <span class="">an Exchange</span> functional, it belongs to the 'MGGA' family and is defined in the reference(s): <br>[1] J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015)<br><br> Number of external parameters: 4<br> c1 parameter<br> Default value: 0.66700000000000004 <br> c2 parameter<br> Default value: 0.80000000000000004 <br> d parameter<br> Default value: 1.2400000000000000 <br> k1 parameter<br> Default value: 6.5000000000000002E-002<br> <br>Functional with ID: 267<br>The functional 'SCAN correlation of Sun, Ruzsinszky, and Perdew' is a Correlation functional, it belongs to the 'MGGA' family and is defined in the reference(s): <br>[1] J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015)<br><div> Number of external parameters: 0</div><div>---------------------------------------------------------------------------------------</div><div>In the next release of QE there will be two routines that can be called anywhere in the code to set libxc parameters or to recover their default values (file dft_mod.f90 in XClib). If you need to act on the source code to change some libxc parameters you can have a look there in the develop branch of QE.<br></div><div>Cheers,</div><div>Fabrizio<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Feb 9, 2021 at 9:28 PM Hien Vo <<a href="mailto:hvo@uchicago.edu">hvo@uchicago.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<p class="MsoNormal">Hello,</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">I recently tried to perform scan calculations on qe6.6 compiled with libxc-5.1 via including
</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Input_dft=’scan’</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">In the input. I got the following warning:</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"> WARNING: one or more of the chosen libxc functionals depend</p>
<p class="MsoNormal"> on external parameters: their correct operation is not guaranteed.</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">How do I fix this? The user manual for QE says that I might have to fix the source code by entering in the parameters but I don’t know what they are …
</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Best,<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><a href="https://galligroup.uchicago.edu/People/hvo.php" target="_blank">Hien Vo</a><u></u><u></u></p>
<p class="MsoNormal">PhD Candidate<u></u><u></u></p>
<p class="MsoNormal">Chemistry Department | The University of Chicago<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
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