Dear all,
I have done an optical calculation for a rectangular MoS2 supercell in
the x-y plane in SIESTA and I would be really grateful if someone
could take a look at my results presented below and comment on their
validity. I have included all the bands in my optical calculation.
Also, I should
I also should note that the minimum eigenvalue in my system is about
-18 eV, the maximum eigenvalue is about 62 eV, the Fermi energy level
is at -3.5 eV and the bandgap equals 1.7 eV. Given these data, do I
have to change the minimum and maximum energy for optical calculation
in my input .fdf
