[Wien] Problem with dielectric function

[Peter Blaha]

Ok.
Next, you must look into the generated files.

case.output1up/dn      are there eigenvalues listed ?
case.scf2up/dn         Ef and band ranges listed ?
case.outputopup/dn     any errors, NaN, ...
$SCRATCH/case.symmaup/dn     non-zero matrix elements ?
case.jointup/dn        at energies above the gap some non-zero values 
should be listed
case.joint             as above

Regards

Am 22.03.2024 um 12:14 schrieb 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 
> <mailto: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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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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