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

[Shoaib Muhammad]

Thank you very much, problem is solved after using this patched version.

Shoaib Muhammad (Ph.D)
Department of Energy Science
Sungkyunkwan University
South Korea

From: Paolo Giannozzi
Sent: Thursday, May 9, 2019 4:26 AM
To: Quantum Espresso users Forum
Subject: Re: [QE-users] Problem in "all-electron valence charge density" mapsin QE6.4.1

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.


_______________________________________________
Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users


-- 
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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190510/37b6b83f/attachment.html>