[Pw_forum] a question about MnSe

[Lorenzo Paulatto]

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 - Université 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/