[QE-users] SCF convergence not achieved after 100 steps

Pausali Nandi pausalinandi at gmail.com
Sat Mar 13 18:13:36 CET 2021


Requesting Users to kindly help me out with this

On Sat, Mar 13, 2021 at 6:34 PM Pausali Nandi <pausalinandi at gmail.com>
wrote:

> Dear Users,
> I am trying to relax the ions and cell parameters of WSe0.94Nb0.06 sample,
> but I am unable to get SCF convergence for the system. Kindly help me with
> this. I am attaching the input file along with this email.
>
> Thanks and Regards,
>
> --
>  Pausali Nandi
>  M.Tech Functional Materials and Devices
>  Department of Physics
>  Indian Institute of Technology, Kharagpur
>  Kharagpur, West Bengal
>


-- 
 Pausali Nandi
 M.Tech Functional Materials and Devices
 Department of Physics
 Indian Institute of Technology, Kharagpur
 Kharagpur, West Bengal
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