you can easily calculate the absorption coefficient via the code wien2k. and here are the steps.

We use a denser mesh;

- We perform SCF calculations to achieve the convergence of the potential;

- We calculate the eignen states and the eignen energies using the subprogram "LAPW1;

- We select the task "OPTIC" from the "TASKS" menu, which contains the following operations:

Calculate the Fermi potential with the sub-program " x lapw2 -fermi -c;

Calculate the matrix elements of the dipole moment with ' x optic -c;

Edit the file case.injoint

Calculate ε2 components with "x joint";

Edit the file case.inkram;

Calculate ε1 and other optical components with "x kram"

Thanks Mohammad,

and how can I get its data? by gnuplot? like plot "case.epsilon"? or if there is othre way to do this?

You could use the graphical mode for ploting theses quantities. Plot optic

Dear Fatemeh,

After optical calculation that Mr. Ziane explained them, you have below files in your directory

case.absorp

case.epsilon

case.eloss

case.reflectivity

case.refraction

case.sigmak

you can plot optical absorption spectrum using case.absorption output file.

Best Regards

Jaafar Jalilian

Thanks so much

Your are welcome

After simulation process, how can I get its data to plot it out of wien2k?

case.absorp plus other. You plot it with OriginLab.

Hello everyone,

I'm trying to calculate optical properties for a metal. For that i had to add intra-band contribution and inter the plasma energy (wp) in case.kram, but i have a tetragonal system so i found tow values of this energy (wp xx and wp zz) and i don't know if i shoud take an average value or mention them both. I welcome any suggestions or advices about the calculation procedure cause this is my first time doing this.

Thanks in advance.