[Pw_forum] vc -relax vs single point

[shruba at gmail.com]

Thanks Paolo.
             shruba


On 6/21/07, Paolo Giannozzi <giannozz at nest.sns.it> wrote:
>
>
> On Jun 21, 2007, at 9:45 , shruba at gmail.com wrote:
>
> > Still in vc -relax calculation I am facing some issues, the optimum
> > lattice parameter shows a 0.1 Angstrom difference in the
> > calculation, though I
> > used same K points and cut off and other parameter
>
> the usage of the modified kinetic functional may make a sizable
> difference
>
> P.
> ---
> Paolo Giannozzi, Democritos and University of Udine, Italy
>
>
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-- 
shruba gangopadhyay
graduate student
department of chemistry
university of central florida
orlando, FL-32826
'friendship doubles joys and reduces sorrows by half' (Francis Bacon).
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