<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><!--
/* Font Definitions */
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0cm;
font-size:11.0pt;
font-family:"Calibri",sans-serif;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
.MsoChpDefault
{mso-style-type:export-only;}
@page WordSection1
{size:612.0pt 792.0pt;
margin:72.0pt 72.0pt 72.0pt 72.0pt;}
div.WordSection1
{page:WordSection1;}
--></style></head><body lang=EN-IN link=blue vlink="#954F72" style='word-wrap:break-word'><div class=WordSection1><p class=MsoNormal>Hello Paulattoe,</p><p class=MsoNormal>Thank you for the reply. Could you please confirm whether I am using correct blas lapack and scalapack libraries? I am getting error in make libupf as I mentioned in the document.</p><p class=MsoNormal>Thank you </p><p class=MsoNormal>Regards</p><p class=MsoNormal>Raj Maddipati</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:paulatz@gmail.com">Lorenzo Paulatto</a><br><b>Sent: </b>23 April 2021 12:49<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><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><o:p> </o:p></p></div><div><p class=MsoNormal>Regards</p><div><p class=MsoNormal><o:p> </o:p></p><div><p class=MsoNormal>-- <br>Lorenzo Paulatto</p></div></div></div></div><p class=MsoNormal><o:p> </o:p></p><div><div><p class=MsoNormal>On Fri, 23 Apr 2021, 05:29 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-right:0cm'><div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Hello Fabrizio,</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>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 style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Thank you.</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Sincerely,</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Raj Maddipati</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p><div style='border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm'><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><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 style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p><div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Hello,</p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>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 style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Cheers,</p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Fabrizio</p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>CNR-IOM</p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p></div></div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p><div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>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='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;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 style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </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>