[QE-users] Electron affinity (average.x)

[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 *avg.in <http://avg.in>* file with the following
input:







*1case.pp1.D03000115*

--*end of avg.in <http://avg.in> file*--

...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 on running but nothing gets written down in output
file?  (*USPP-PBE-Non linear core correction-scalar relativistic* type
pseudopotentials were used.)

Replies and suggestions are highly appreciated. Thank you.


Sincerely,
*Abhijeet Jaysingrao Kale (अभिजीत जयसिंगराव काळे)*
DST-INSPIRE Ph.D. fellow,
Department of Physics,
IIT-Jodhpur, India.
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