[QE-users] Number of iteration for PAW pseudopotential
Pooja Vyas
poojavyas595 at gmail.com
Thu Dec 24 08:08:45 CET 2020
So far till now I have been using ultrasoft pseudopotential for my
calculations and recently for the first time I switched to PAW
pseudopotential. Energy convergence with US pp used to take place within
10-20 iterations while PAW is taking around 60-65 iterations for the same
structure. Can I know why PAW takes more number of iterations?
Thanks. Regards.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20201224/1d93bf48/attachment.html>
More information about the users
mailing list