[Pw_forum] Electron localization function (ELF) using PAWs

[Kai.Trepte at chemie.tu-dresden.de]

Hi,

I'm having a problem calculating the ELF for my system. The scf-run work
just fine, but when I use the following input-file:

&inputpp
    outdir='/scratch/trepte/linker_only_23_elf',
    prefix='linker_only_23_elf'
    filplot='elf_linker_only_23'
    plot_num=8
/

and run the job, it'll take some time until it produces the following output:

    Calling punch_plot, plot_num =   8
     Message from routine do_elf:
     elf + US not fully implemented

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine pack_group_sticks (2):

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine pack_group_sticks (2):
      inconsistent size
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...


I don't know how to deal with this error message.
Shouldn't the 'elf + US' only apply if I use ULTRASOFT PPs? (I'm using
PAWs). I'm using Quantum ESPRESSO version 5.0.3

Thanks for helping

Regards
Kai