[QE-users] Problem in "all-electron valence charge density" maps in QE6.4.1

[Paolo Giannozzi]

Please try the following patch - Paolo

diff --git a/PP/src/punch_plot.f90 b/PP/src/punch_plot.f90
index 2800ec329..0cbe56855 100644
--- a/PP/src/punch_plot.f90
+++ b/PP/src/punch_plot.f90
@@ -241,8 +239,6 @@ SUBROUTINE punch_plot (filplot, plot_num, sample_bias,
z, dz, &
            raux(:) = ( raux(:) + rho%of_r(:,nspin) )/2.0_dp
         ELSE IF ( spin_component==2 ) THEN
            raux(:) = ( raux(:) - rho%of_r(:,nspin) )/2.0_dp
-        ELSE
-           CALL errore('punch_plot','spin_component not allowed',3)
         ENDIF
      END IF
      !

On Wed, May 8, 2019 at 9:00 PM Shoaib Muhammad <mshoaibce at gmail.com> wrote:

>
> Dear Users and Developers,
>
> I am trying to calculate "all-electron valence charge density" maps in
> QE6.4.1 but it fails. I have performed a spin-polarized SCF calculation and
> then I run PP.x to generate plot number 17 but PP.x calculation stops.
> Interestingly, the same input files (SCF + PP) work fine in QE6.3 and
> "all-electron valence charge density" maps are successfully generated. In
> QE6.4.1 "all-electron valence charge density" maps are generated in non
> spin-polarized case, but in case of spin-polarized scf calculation PP.x
> crashes with the following error:
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         0
>      from punch_plot : error #         3
>      spin_component not allowed
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> I have attached sample SCF and PP input files and log files from QE6.3 and
> QE6.4.1 in the following dropbox foder:
> https://www.dropbox.com/sh/ysytw7l3hp4x1vq/AACZLpeuEUfJ1yBkDzKFQXxCa?dl=0
>
>
> Thanks,
>
> Shoaib Muhammad (Ph.D)
>
> Department of Energy Science
>
> Sungkyunkwan University
>
> South Korea.
>
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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