[Wien] Problem with dielectric function

[Hamza BFA]

Dear Prof. P. Blaha,
emax =2.5 Ry was chosen
3000 Kpoints
here are the steps followed
emax =2.5 Ry was chosen
x lapw1 -up/dn -p
x lapw2 -fermi -up/dn -p
x optic -up/dn -p
x joint  -up/dn -p
adjoint-updan (YPdAs.joint has been created adding up+dn)
x kram
Sincerely

Le ven. 22 mars 2024 à 02:01, Hamza BFA <hamza.bfa at gmail.com> a écrit :

> 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
>    0.176870  0.100000E+01  0.000000E+00  0.100000E+01  0.000000E+00
>    0.204090  0.100000E+01  0.000000E+00  0.100000E+01  0.000000E+00
> .....
> .....
> 13.265560  0.100000E+01  0.000000E+00  0.100000E+01  0.000000E+00
>   13.292770  0.100000E+01  0.000000E+00  0.100000E+01  0.000000E+00
>   13.319980  0.100000E+01  0.000000E+00  0.100000E+01  0.000000E+00
>   13.347190  0.100000E+01  0.000000E+00  0.100000E+01  0.000000E+00
>   13.374400  0.100000E+01  0.000000E+00  0.100000E+01  0.000000E+00
>   13.401610  0.100000E+01  0.000000E+00  0.100000E+01  0.000000E+00
>   13.428820  0.100000E+01  0.000000E+00  0.100000E+01  0.000000E+00
>   13.456030  0.100000E+01  0.000000E+00  0.100000E+01  0.000000E+00
>   13.483250  0.100000E+01  0.000000E+00  0.100000E+01  0.000000E+00
>   13.510460  0.100000E+01  0.000000E+00  0.100000E+01  0.000000E+00
>   13.537670  0.100000E+01  0.000000E+00  0.100000E+01  0.000000E+00
>   13.564880  0.100000E+01  0.000000E+00  0.100000E+01  0.000000E+00
>
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