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

[Shoaib Muhammad]

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.

CRASH(6.4.1dev)
Description: Binary data

espresso(6.3).log.scf
Description: Binary data

espresso(6.4.1dev).log.scf
Description: Binary data

pp(6.3).x.log
Description: Binary data

espresso.scf.in
Description: Binary data

pp(6.4.1dev).x.log
Description: Binary data

pp.ppin
Description: Binary data

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