[QE-users] Electron affinity calculation

[Abhijeet Jaysingrao Kale (P18PH001)]

 Dear QE developers and users,

I am Abhijeet Kale, from IIT Jodhpur (India), looking to calculate the
electron affinity using the QE-6.0 version.

I carried out *SCF* calculation and then successfully executed *pp.x* and
obtained *case.pp* file along with the output of *pp.x*. However, when I
executed *average.x *on the file with the following input:

1
case.pp
1.D0

3000
1
15

--EOF--

...the job (*average.x*) got terminated after a much long time (exceeded
wall time) with literally no output written in the output file. I suspect
missing any important input but failed to figure it out- Why does the*
average.x* job keep running but nothing gets written down in output
file?  (*USPP-PBE-Non
linear core correction-scalar relativistic* type pseudopotentials were
used.)

Replies / suggestions are highly appreciated. Thank you.

Sincerely,

*Abhijeet.*
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