[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.
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