<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"><head><meta http-equiv=Content-Type content="text/html; charset=utf-8"><meta name=Generator content="Microsoft Word 15 (filtered medium)"><style><!--
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--></style></head><body lang=EN-IN link=blue vlink="#954F72" style='word-wrap:break-word'><div class=WordSection1><p class=MsoNormal>Hello Fabrizio,<o:p></o:p></p><p class=MsoNormal>Thank you for the reply. Here I am including the word document in which I have clearly explained all the steps I followed. I am getting one error with make pw command which says make libupf is failed. I guess the reason would be wrong scalapack library? I took BLAS SCALAPACK LAPACK and FFT LIBS directory link from intel advisor website. Please let me knoe if this is the reason scan is unrecognized and how to proceed further.<o:p></o:p></p><p class=MsoNormal>Thank you.<o:p></o:p></p><p class=MsoNormal>Sincerely,<o:p></o:p></p><p class=MsoNormal>Raj Maddipati<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><div style='mso-element:para-border-div;border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm'><p class=MsoNormal style='border:none;padding:0cm'><b>From: </b><a href="mailto:ferrariruffino.fz@gmail.com">Fabrizio Ferrari</a><br><b>Sent: </b>23 April 2021 01:46<br><b>To: </b><a href="mailto:users@lists.quantum-espresso.org">Quantum ESPRESSO users Forum</a><br><b>Subject: </b>Re: [QE-users] QE 6.7 with libxc 5.1.3 showing error dft method scan is unrecognised.</p></div><p class=MsoNormal><o:p> </o:p></p><div><div><p class=MsoNormal>Hello,</p></div><div><p class=MsoNormal>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?</p></div><div><p class=MsoNormal>Cheers,</p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>Fabrizio</p></div><div><p class=MsoNormal>CNR-IOM</p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div></div><p class=MsoNormal><o:p> </o:p></p><div><div><p class=MsoNormal>On Thu, Apr 22, 2021 at 8:03 PM Raj <<a href="mailto:rajmaddipati95@gmail.com">rajmaddipati95@gmail.com</a>> wrote:</p></div><blockquote style='border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt'><div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt'>Dear all,</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt'>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. </p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt'>Thanks in advance for any suggestions.</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt'>Following is the error I am getting</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt'> </p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt'> </p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt'><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 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% </span></i></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt'><i><span style='color:red'> Error in routine set_dft_from_name (1): SCAN: unrecognized dft %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... </span></i>-------------------------------------------------------------------------- </p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt'>Sincerely,</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt'>Raj Maddipati</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt'><a href="mailto:Rajmaddipati95@gmail.com">Rajmaddipati95@gmail.com</a></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt'> </p></div></div></blockquote></div><p class=MsoNormal style='margin-left:4.8pt'>_______________________________________________<br>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu">www.max-centre.eu</a>)<br>users mailing list <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br><a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></p><p class=MsoNormal><o:p> </o:p></p></div></body></html>