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

[Paolo Giannozzi]

I don't think "sumpdos.x" has ever been adapted to read spin-orbit data. It
shouldn't be difficult, though: it's a simple code

Paolo

On Wed, Jun 3, 2020 at 8:24 PM Felix Frontini <
felix.frontini at mail.utoronto.ca> wrote:

> Hi All,
>
> I have calculated the projected density of states using projwfc.x with
> spin orbit coupling turned on and this had run perfectly but when I try to
> sum the projections of any of the atomic species, such as with the command
> sumpdos.x filpdos.pdos_atm#*\(As\)* > As.pdos.dat
> I get the following error:
> ***********************
> *from sumpdos : error # 1*
> *wrong fmf in the first line of filpdos.pdos_atm#1(As)_wfc#1(s_j0.5)*
> ************************
> And then the command subsequently aborts.
> I searched the user forum and have seen a couple similar question but none
> of which have answers. I would appreciate any help with figuring out what
> is going wrong here.
> Thanks,
>
> Felix Frontini
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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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