After calculating the dielectric function(ε) executing the commands:
1- pw.x < espresso.scf.in > espresso.scf.out
2- epsilon.x < espresso.eps.in > espresso.eps.out
using quantum espresso package, I want to calculate (or plot) the absorption spectrum using the real and imaginary parts of the dielectric function using the quantum espresso. But, I can not make out how to do it.
Any suggestion in this regard would be appreciated.
Tanmoy Kalita
The "epsilon.x" provides very basic optical results from DFT.
1) You can add simple 4-5 lines code about absorption coefficient relation with the relation of the real and imaginary parts of the dielectric function into epsilon.f90 code and next compiled all codes in the QE package.
2) The simple one: You can write a "bash" script to calculate absorption spectrum by using the real and imaginary parts of the dielectric function.
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