Dear Lorenzo !
Can you give me a direction for my question about
MnSe. I am really struck in it...
On Fri, Jan 21, 2011 at 12:40 PM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:
> 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/
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--
Regards,
MOHNISH,
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Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
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