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

Felix Frontini felix.frontini at mail.utoronto.ca
Wed Jun 3 20:23:56 CEST 2020


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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