Re: [QE-users] QE 6.7 with libxc 5.1.3 showing error dft method scan is unrecognised.

[Raj]

Hello Fabrizio, 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. Thank you. Sincerely, Raj Maddipati   From: Fabrizio Ferrari Sent: 23 April 2021 01:46 To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] QE 6.7 with libxc 5.1.3 showing error dft method scan is unrecognised.   Hello, 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? Cheers,   Fabrizio CNR-IOM       On Thu, Apr 22, 2021 at 8:03 PM Raj <rajmaddipat...@gmail.com> wrote: Dear all, 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. Thanks in advance for any suggestions. Following is the error I am getting     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                                                                                                                                                                                                                                                                                       %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%                                                                                              Error in routine set_dft_from_name (1):                                                                                                                                 SCAN: unrecognized dft                                                                                                                                                     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%                                                                                                                                                                                                                                                                      stopping ...                                                                                                                                                       --------------------------------------------------------------------------       Sincerely, Raj Maddipati rajmaddipat...@gmail.com   _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Steps followed.docx
Description: MS-Word 2007 document

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