[Pw_forum] Convergence test w.r.t 'tr2_ph'

Paolo Giannozzi giannozz at democritos.it
Mon Nov 5 10:18:30 CET 2012


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





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