Dear Sushil Auluck
* Thanks for your advice.*
* Your refered to ' dE ' , how can you set ' dE ' ? What I only know
setting 'dE' is by setting ' BrodenEnergy '.*
*You know, 0.05 eV equals about 12 THz which is much larger than GHz
frequency band. If I want to calculate *
*GHz band and set dE=0.00001eV(equal about 2.4 GHz)which is not small
comparing with GHz band. Then I only *
*calculate the energy from 0 eV to 1 eV, it will produce 10,000 points!
Siesta can't do it. *
In my last mail, I intercept the low frequencies points as a new
e2.dat, is it reasonable?
Gonefar
2010/11/8 Sushil Auluck <[email protected]>
> hi,
> you can always reduce the grid points...that is for 0 - 20 eV if choose
> dE=0.05 eV...this will give you 20/0.05 +1 = 401 energy points......this
> will make the EPSIMG file small....
> s.auluck
>
>
> > Dear Juzar Thingna,
> > * Thanks !*
> > * Actually, I have ever tried to calculate the frequency band in
> > GHz
> > with the energy ranging from 0 eV to 5 eV. *
> > *To get the GHz band data, I have to set a smaller BrodenEnergy. The
> > result
> > is that I have to accept a larger output *
> > *file--filename.EPSIMG. Then I input the filename.EPSIMG, I get a larger
> > e2.dat. Siesta warns that "Too many *
> > *frequency points". As the high frequencies points are not what I need, I
> > intercept the low frequencies points as a new e2.dat.*
> > *With the new e2.dat, I use optical to calculate it and get the results.I
> > am
> > not sure the results are right. Is my behavior reasonable ? *
> > *With so many frequencies points, Siesta completely can't calculate. In
> > another word, how can we deal with this problem?*
> > * *
> > *Best Wishes!*
> > * *
> > *Gonerfar
> > *
> > 2010/11/8 Juzar Thingna <[email protected]>
> >
> >> Hi Gonefar,
> >>
> >> The sum rule (its the integral of the dipole strength=total number of
> >> electrons) is generally a check.
> >>
> >> >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 ?
> >>
> >> Yes this is correct.
> >>
> >> > If I want to calculate much lower frequency band such as GHz or MHz,
> >> Siesta can't work ?
> >>
> >> If your calculation is correct you will get the response of the system
> >> from
> >> 0 to 2 eV correctly, which means all frequencies upto 482 THz.
> >>
> >> Regards,
> >>
> >> Juzar Thingna
> >> Department of Physics,
> >> Center for Computation Science and Engineering,
> >> National University of Singapore.
> >>
> >>
> >>
> >>
> >> On Mon, Nov 8, 2010 at 7:15 PM, gonefar Yu <[email protected]>
> >> wrote:
> >>
> >>> 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
> >>>> >
> >>>>
> >>>>
> >>>>
> .......................................................................
> >>>> Prof. Sushil Auluck Phone:+91-512-6797092/6148
> >>>> Department of Physics +91-512-6798177(Home)
> >>>> Indian Institute of Technology Cell :+91-9305548667
> >>>> Kanpur 208016 (UP) Fax :+91-512-6790914
> >>>> India
> >>>> E-mail:[email protected] <e-mail%[email protected]><
> e-mail%[email protected] <e-mail%[email protected]>>
> >>>> ...............................................:[email protected]
> >>>> http://www.iitk.ac.in/phy/People/phy_facvis.html
> >>>> http://www.iitk.ac.in/phy/New01/profile_SA.html
> >>>>
> .......................................................................
> >>>> ~
> >>>>
> >>>
> >>>
> >>
> >
>
>
> .......................................................................
> Prof. Sushil Auluck Phone:+91-512-6797092/6148
> Department of Physics +91-512-6798177(Home)
> Indian Institute of Technology Cell :+91-9305548667
> Kanpur 208016 (UP) Fax :+91-512-6790914
> India
> E-mail:[email protected]<e-mail%[email protected]>
> ...............................................:[email protected]
> http://www.iitk.ac.in/phy/People/phy_facvis.html
> http://www.iitk.ac.in/phy/New01/profile_SA.html
> .......................................................................
> ~
>
