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]> >> ...............................................:[email protected] >> http://www.iitk.ac.in/phy/People/phy_facvis.html >> http://www.iitk.ac.in/phy/New01/profile_SA.html >> ....................................................................... >> ~ >> > >
