In data 20 gennaio 2011 alle ore 19:37:16, jia chen <jiachen at princeton.edu> ha scritto: > I also have a question about vc-relax. How do you know if your cutoff is > large enough to overcome Pulay stress, or you can do something else to > get > rid of it in you calculations. Thanks.
The vc-relax algorithm keeps number of plane waves constant (i.e. it changes ecutwfc as ~ V^3/2) in order to avoid Pulay stress. best regards -- Lorenzo Paulatto post-doc @ IMPMC/UPMC - Universit? Paris 6 phone: +33 (0)1 44 27 74 89 www: http://www-int.impmc.upmc.fr/~paulatto/ previously (take note of the change!): phd student @ SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 www: http://people.sissa.it/~paulatto/
