[Pw_forum] 回复： Re: [Pw_forum] The calcualtion of static dielectric constant using espresso!

[Adrain Zhou]

Dear Paolo, 

I just read the definition of dielectric constant from
http://www.quantum-espresso.org/wiki/index.php/Dielectric_constant
. I am not sure whether the contribution to dielectric
constant from clamped-ion polarization conrresponds to
static response. That is why espresso is unable to
deal with dynamics response.

As for the study of temperature effect on the static
dielectric constant, I am not sure whether what you
mean is to run MD at fix temperature first and then
calculate dielectric constant by sampling different
configurations. Could you please give me more details?

Many thanks!

Regards,
Adrian




--- Paolo Giannozzi <giannozz at nest.sns.it> witten:

> 
> On Jun 18, 2007, at 6:10 , Adrain Zhou wrote:
> >
> > Here I just want to know whether the static
> dielectric constant
> > can be obtained using linear response method.
> Could anybody
> > please give me more details on how to calculate
> it?
> 
> use option 'epsil' of code ph.x (or cgph.x)
> 
> > Another question: is it possible to study the
> effect
> > of temperature on the static dielectric constant?
> 
> if the main effect of the temperature is via the
> change of volume,
> it can be easily calculated; other effects may be
> much less obvious
> 
> Paolo
> ---
> Paolo Giannozzi, Democritos and University of Udine,
> Italy
> 
> 
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