Dear Sushil Auluck,
Thank you very much!
Does it mean Siesta can't calculate the energy ranging from 0 eV to
2 eV? And if I want to get the material's electromagnetic character ranging
from 0 eV to 2 eV, I have to calculate the energy ranging from 0 eV to 20 eV
or much higher .Then I select the data what I need such as 0 eV ~ 2 eV. Is
it right ?
Suddenly, another question comes to me. As we know 1 eV equals about
241 THz. If I want to calculate much lower frequency band such as GHz or
MHz, Siesta can't work ?
Best Wishes!
Gonefar
2010/11/8 Sushil Auluck <[email protected]>
> hi,
> increase the max energy to 20 eV or even higher...as you go higher the
> sum rule will approach 100%....
> s.auluck
>
> > Dear All,
> > Recently, I was using optical part to calculate the
> > graphene's electromagnetic character. I set Optical.EnergyMinimum 0 eV
> and
> > Optical.EnergyMaximum 2 eV.However, in the output file it appears "Fsum
> > rule
> > is not fulfilled by more than a 20% The dielectric function will be
> > extended
> > to higher energies by enforcing the Fsum rule This will increase the
> > quality
> > of the quantities calculated via the Kramers-Kroning relation." Then the
> > result such as reflectance.out, the energy is extended to 0 eV ~ 200 eV
> > while it should be 0 eV ~ 2 eV. As a new user, I am very confused about
> > that.
> > I am eager to know how can I avoid the warning and get the energy
> > range what I need such as 0 eV ~ 2 eV.
> > Thanks.
> >
> > Yours
> > Gonefar
> >
>
>
> .......................................................................
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