I think the problem comes from using
exxdiv_treatment = 'gygi-baldereschi' ,
without setting an Hybrid functional, exxdiv_threatement is only useful
for Exact Exchange (EXX) calculations. Just remove that line and the
code will run.
kind regards
On 06/24/2014 03:47 PM, Khalid Ibne Masood Khalid wrote:
> Dear Quantum Espresso users,
> I am having trouble with Quantum Espresso v 5.1. regarding variable
> cell optimization. When I had used Quantum Espresso v 5.0.2 it created
> no problem but with the same input file QE v 5.1 terminates saying:
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine stop_exx (1):
> dft is not hybrid, wrong call
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> I have attached both input and output file.
>
> Please help me overcome this problem.
>
> Thanks in advance
>
>
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--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www-int.impmc.upmc.fr/~paulatto/
23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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