[Pw_forum] Error in phonon calculation

Paolo Giannozzi giannozz at democritos.it
Thu Nov 18 15:50:59 CET 2010


Eyvaz Isaev wrote:

> 10^{-18} looks VERY strong (and time consumable) criteria for 
> phonon convergence threshold. The default value thr2_ph=10^{-12}. 

for ultrasoft pseudopotentials, it's a safe criterion. The default
is usually too large for US PP

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy



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