[QE-users] Re2: sumpdos.x error when summing projwfc.x output files with spin orbit coupling

[Paolo Giannozzi]

Thank you for reporting this. It will be soon fixed (I hope) in the
developer version

Paolo

On Thu, Jun 4, 2020 at 5:18 PM Lucas Nicolás Lodeiro Moraga <
lucas.lodeiro at ug.uchile.cl> wrote:

> Hi,
> It seems to be the same problem that I had to face months ago.
> I ran SOC-GGA calculations, and project without problem, but sumpdos
> crashed out. I was working with version 6.1. I read the .f90 files of
> projwfc and sumpdos programs, and I found a little I/O "error" in projwfc
> for SOC case. The first row printed in output files is: E (eV) ....
> But for SOC cases prints: E(eV) ...
> Without spacing between E and (eV), this was the format (fmf) reading
> error in the first line.
>
> You can change the I/O setup in projwfc.f90 and recompile, or use the
> terminal option, to fix the output data:
> sed -i -e 's/E(eV)/E (eV)/g' pdos.files
>
> With this fix, the sumpdos program works fine to me...  It is a litle-big headache,
> I spent 2 weeks trying to find a solution.
> I hope this solve your problem.
>
> Regards - Lucas Lodeiro
>
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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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