On Fri, 2012-11-02 at 17:07 -0500, Kyeong-hyun Park wrote: > I am looking for the way of finding a proper tr2_ph value. Is there any > convergence test for that? My simulation would run more than 50 hrs, so I > don't want to just give it a shot with randomly picked value.
unfortunately there is no clear criterion right now. 1.d-14 should be fine, but sometimes calculations using ultrasoft pseudpootential may need tighter thresholds P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
