[QE-users] Convergence issue in relaxation calculation

[sogenyi at student.eaifr.org]

Dear Kakati,

I think you need to apply same condition for ecut and ecutrho when  
using ultrasoft potential to PAW pseudopotential i.e ecutrho = 8 or 10  
times ecut.

Sunday.


Quoting Bhargab Kakati <bhrgabkakati at iasst.res.in>:

> Dear experts,
>
> I am trying to relax my alloy system but it is not converging even  
> after running for a very long time. I hava attached here the input  
> and outputs of the run. Any help in resloving the issue would be  
> highly appreciated.
>
> Regards,
> Bhargab Kakati