<div dir="ltr"><div>Hello,</div><div>compatibility with the recent libxc version 5.1.3 still hasn't been fully checked in QE, however, I managed to run a few tests with QE6.7 with no problems, both with libxc 5.1.2 and 5.1.3 (in QE6.7 there should be no need to change xc_f90 to xc_f03 anywhere). Has your QE code been modified with respect to the original form? Can you provide some more details on your input file and pseudo files?</div><div>Cheers,</div><div><br></div><div>Fabrizio</div><div>CNR-IOM<br></div><div><br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Apr 22, 2021 at 8:03 PM Raj <<a href="mailto:rajmaddipati95@gmail.com">rajmaddipati95@gmail.com</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"><div style="overflow-wrap: break-word;" lang="EN-IN"><div class="gmail-m_8234041004185592394WordSection1"><p class="MsoNormal">Dear all,<u></u><u></u></p><p class="MsoNormal">I have compiled qE 6.7 with libxc library successfully. I have downloaded SCAN pp files from QE website. I have tried commands with input_dft=’scan’ and ‘mgga_x_scan mgga_c_scan’. IT is showing error like dft method scan is unrecognized. I am sure that libxc library is successfully linked to qE. I have even changed flag from xc_f90 to xc_f03 in certain subroutines and in the make file mentioned in the documentation. Still it is showing the same error. I am trying to calculate the ground state energy of isolated oxygen atom using scan pseudo potential. <u></u><u></u></p><p class="MsoNormal">Thanks in advance for any suggestions.<u></u><u></u></p><p class="MsoNormal">Following is the error I am getting<u></u><u></u></p><p class="MsoNormal"><u></u> <u></u></p><p class="MsoNormal"><u></u> <u></u></p><p class="MsoNormal"><i><span style="color:red">Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% <u></u><u></u></span></i></p><p class="MsoNormal"><i><span style="color:red"> Error in routine set_dft_from_name (1): SCAN: unrecognized dft %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... </span></i>-------------------------------------------------------------------------- <u></u><u></u></p><p class="MsoNormal">Sincerely,<u></u><u></u></p><p class="MsoNormal">Raj Maddipati<u></u><u></u></p><p class="MsoNormal"><a href="mailto:Rajmaddipati95@gmail.com" target="_blank">Rajmaddipati95@gmail.com</a><u></u><u></u></p><p class="MsoNormal"><u></u> <u></u></p></div></div>_______________________________________________<br>
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