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

[Paolo Giannozzi]

On Fri, Apr 23, 2021 at 10:41 AM Raj <rajmaddipati95 at gmail.com> wrote:

>
> Could you please confirm whether I am using correct blas lapack and
> scalapack libraries?
>

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

Paolo

Thank you
>
> Regards
>
> Raj Maddipati
>
>
>
> *From: *Lorenzo Paulatto <paulatz at gmail.com>
> *Sent: *23 April 2021 12:49
> *To: *Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> *Subject: *Re: [QE-users] QE 6.7 with libxc 5.1.3 showing error dft
> method scan is unrecognised.
>
>
>
> 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"
>
>
>
> Regards
>
>
>
> --
> Lorenzo Paulatto
>
>
>
> On Fri, 23 Apr 2021, 05:29 Raj, <rajmaddipati95 at gmail.com> wrote:
>
> 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 <ferrariruffino.fz at gmail.com>
> *Sent: *23 April 2021 01:46
> *To: *Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> *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 <rajmaddipati95 at 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
>
> Rajmaddipati95 at gmail.com
>
>
>
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>
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>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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