[Wien] Problem with dielectric function

[Hamza BFA]

Dear Prof. P. Blaha,
Thank you for your reply
I followed your recommendation and found casefile with a column of zero
values with commas instead of points for numbers.
the problem is with ddjoint-updn and more precisely the command:
awk '{printf("%18.8E\n",$1)}'
which can be replaced by ;
awk -F' ' '{print $1} # 18.8E'
the latter has already been tested and the problem has been resolved
Sincerely
H. Bouafia

Le ven. 22 mars 2024 à 12:14, Hamza BFA <hamza.bfa at gmail.com> a écrit :

> 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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