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

Pausali Nandi pausalinandi at gmail.com
Sat Mar 13 14:04:09 CET 2021


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
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