[QE-users] Electron affinity calculation

[Paolo Giannozzi]

Maybe the code is just waiting for input data?

On Mon, Jun 15, 2020 at 5:38 PM Abhijeet Jaysingrao Kale (P18PH001) <
kale.2 at iitj.ac.in> wrote:

> 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.*
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200615/51b41229/attachment.html>