And in fact time taken using PAW is more than the US. For instance, the time taken by the US for a particular calculation was around 15-20 seconds which is around 1 minute for PAW. Is this normal? Or am I wrong anywhere?
On Thu, Dec 24, 2020 at 12:38 PM Pooja Vyas <poojavyas...@gmail.com> wrote: > 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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