[Wien] Problem with dielectric function

[Peter Blaha]

You did not specify the steps for the optics.
Did you increase EMAX in case.in1 ???
Did you add spin-up and dn contributions after joint (see UG)

?

Am 22.03.2024 um 02:01 schrieb Hamza BFA:
> Hi,
> after an optical calculation of a narrow gap semiconductor with PBEsol 
> functional, I obtained a zero imaginary part and a constant real part 
> (equal to 1) of the dielectric function.
> More details :
> 23.2 version
> init -prec 2 -numk 1500 -nohdlo -sp -b
> runsp -p -ec 0.00001
> input files are in attachment
> Do you have a solution to this problem.?
> Sincerely
> #########################################YPdAs.epsilon
> #
> # Lorentzian broadening with gamma= 0.100000  [eV]
> # Im(epsilon) shifted by   0.0000   [eV]
> # No intraband contributions added
> #
> # Energy [eV] Re_eps_xx     Im_eps_xx     Re_eps_zz     Im_eps_zz
> #
>     0.013610  0.100000E+01  0.000000E+00  0.100000E+01  0.000000E+00
>     0.040820  0.100000E+01  0.000000E+00  0.100000E+01  0.000000E+00
>     0.068030  0.100000E+01  0.000000E+00  0.100000E+01  0.000000E+00
>     0.095240  0.100000E+01  0.000000E+00  0.100000E+01  0.000000E+00
>     0.122450  0.100000E+01  0.000000E+00  0.100000E+01  0.000000E+00
>     0.149660  0.100000E+01  0.000000E+00  0.100000E+01  0.000000E+00-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
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