<div dir="ltr"><div dir="ltr">On Fri, Apr 23, 2021 at 10:41 AM Raj <<a href="mailto:rajmaddipati95@gmail.com">rajmaddipati95@gmail.com</a>> wrote:<br></div><div class="gmail_quote"><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_-3448820998982511594WordSection1"><p class="MsoNormal"><br></p><p class="MsoNormal">Could you please confirm whether I am using correct blas lapack and scalapack libraries? </p></div></div></blockquote><div><br></div><div>of course you aren't, and that's why you get an error. Once again: use what configure suggests. As a first step, don't use scalapack. You need to set -D__SCALAPACK in order to actually use it, so you are linking something you are not using anyway</div><div><br></div><div>Paolo<br></div><div> <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_-3448820998982511594WordSection1"><p class="MsoNormal">Thank you </p><p class="MsoNormal">Regards</p><p class="MsoNormal">Raj Maddipati</p><p class="MsoNormal"><u></u> <u></u></p><div style="border-color:rgb(225,225,225) currentcolor currentcolor;border-style:solid none none;border-width:1pt medium medium;padding:3pt 0cm 0cm"><p class="MsoNormal" style="border:medium none;padding:0cm"><b>From: </b><a href="mailto:paulatz@gmail.com" target="_blank">Lorenzo Paulatto</a><br><b>Sent: </b>23 April 2021 12:49<br><b>To: </b><a href="mailto:users@lists.quantum-espresso.org" target="_blank">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"><u></u> <u></u></p><div><p class="MsoNormal">If "make pw" fails, you have not compiled pw.x, i.e. the pw.x you are using is not the one you think you are compiling. Find out which it is with the command "which pw.x"</p><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal">Regards</p><div><p class="MsoNormal"><u></u> <u></u></p><div><p class="MsoNormal">-- <br>Lorenzo Paulatto</p></div></div></div></div><p class="MsoNormal"><u></u> <u></u></p><div><div><p class="MsoNormal">On Fri, 23 Apr 2021, 05:29 Raj, <<a href="mailto:rajmaddipati95@gmail.com" target="_blank">rajmaddipati95@gmail.com</a>> wrote:</p></div><blockquote style="border-color:currentcolor currentcolor currentcolor rgb(204,204,204);border-style:none none none solid;border-width:medium medium medium 1pt;padding:0cm 0cm 0cm 6pt;margin-left:4.8pt;margin-right:0cm"><div><div><p class="MsoNormal">Hello Fabrizio,</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.</p><p class="MsoNormal">Thank you.</p><p class="MsoNormal">Sincerely,</p><p class="MsoNormal">Raj Maddipati</p><p class="MsoNormal"> </p><div style="border-color:rgb(225,225,225) currentcolor currentcolor;border-style:solid none none;border-width:1pt medium medium;padding:3pt 0cm 0cm"><p class="MsoNormal"><b>From: </b><a href="mailto:ferrariruffino.fz@gmail.com" target="_blank">Fabrizio Ferrari</a><br><b>Sent: </b>23 April 2021 01:46<br><b>To: </b><a href="mailto:users@lists.quantum-espresso.org" target="_blank">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"> </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"> </p></div><div><p class="MsoNormal">Fabrizio</p></div><div><p class="MsoNormal">CNR-IOM</p></div><div><p class="MsoNormal"> </p></div><div><p class="MsoNormal"> </p></div></div><p class="MsoNormal"> </p><div><div><p class="MsoNormal">On Thu, Apr 22, 2021 at 8:03 PM Raj <<a href="mailto:rajmaddipati95@gmail.com" target="_blank">rajmaddipati95@gmail.com</a>> wrote:</p></div><blockquote style="border-color:currentcolor currentcolor currentcolor rgb(204,204,204);border-style:none none none solid;border-width:medium medium medium 1pt;padding:0cm 0cm 0cm 6pt;margin:5pt 0cm 5pt 4.8pt"><div><div><p class="MsoNormal" style="margin-left:4.8pt">Dear all,</p><p class="MsoNormal" style="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="margin-left:4.8pt">Thanks in advance for any suggestions.</p><p class="MsoNormal" style="margin-left:4.8pt">Following is the error I am getting</p><p class="MsoNormal" style="margin-left:4.8pt"> </p><p class="MsoNormal" style="margin-left:4.8pt"> </p><p class="MsoNormal" style="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="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="margin-left:4.8pt">Sincerely,</p><p class="MsoNormal" style="margin-left:4.8pt">Raj Maddipati</p><p class="MsoNormal" style="margin-left:4.8pt"><a href="mailto:Rajmaddipati95@gmail.com" target="_blank">Rajmaddipati95@gmail.com</a></p><p class="MsoNormal" style="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" target="_blank">www.max-centre.eu</a>)<br>users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></p><p class="MsoNormal"> </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" target="_blank">www.max-centre.eu</a>)<br>users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></p><p class="MsoNormal"><u></u> <u></u></p></div></div>
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