subject:"\[Wien\] Problem with dielectric function"

Re: [Wien] Problem with dielectric function

2024-03-22 Thread 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  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  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 0.1
>> input files are in attachment
>> Do you have a solution to this problem.?
>> Sincerely
>> #YPdAs.epsilon
>> #
>>
>> # Lorentzian broadening with gamma= 0.10  [eV]
>> # Im(epsilon) shifted by   0.   [eV]
>> # No intraband contributions added
>> #
>> # Energy [eV] Re_eps_xx Im_eps_xx Re_eps_zz Im_eps_zz
>> #
>>0.013610  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>0.040820  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>0.068030  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>0.095240  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>0.122450  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>0.149660  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>0.176870  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>0.204090  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>> .
>> .
>> 13.265560  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>   13.292770  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>   13.319980  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>   13.347190  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>   13.374400  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>   13.401610  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>   13.428820  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>   13.456030  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>   13.483250  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>   13.510460  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>   13.537670  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>   13.564880  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>
>
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Re: [Wien] Problem with dielectric function

2024-03-22 Thread 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/dnat 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 > 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 0.1
input files are in attachment
Do you have a solution to this problem.?
Sincerely
#YPdAs.epsilon
#
# Lorentzian broadening with gamma= 0.10  [eV]
# Im(epsilon) shifted by   0.   [eV]
# No intraband contributions added
#
# Energy [eV] Re_eps_xx     Im_eps_xx     Re_eps_zz     Im_eps_zz
#
    0.013610  0.10E+01  0.00E+00  0.10E+01  0.00E+00
    0.040820  0.10E+01  0.00E+00  0.10E+01  0.00E+00
    0.068030  0.10E+01  0.00E+00  0.10E+01  0.00E+00
    0.095240  0.10E+01  0.00E+00  0.10E+01  0.00E+00
    0.122450  0.10E+01  0.00E+00  0.10E+01  0.00E+00
    0.149660  0.10E+01  0.00E+00  0.10E+01  0.00E+00
    0.176870  0.10E+01  0.00E+00  0.10E+01  0.00E+00
    0.204090  0.10E+01  0.00E+00  0.10E+01  0.00E+00
.
.
13.265560  0.10E+01  0.00E+00  0.10E+01  0.00E+00
   13.292770  0.10E+01  0.00E+00  0.10E+01  0.00E+00
   13.319980  0.10E+01  0.00E+00  0.10E+01  0.00E+00
   13.347190  0.10E+01  0.00E+00  0.10E+01  0.00E+00
   13.374400  0.10E+01  0.00E+00  0.10E+01  0.00E+00
   13.401610  0.10E+01  0.00E+00  0.10E+01  0.00E+00
   13.428820  0.10E+01  0.00E+00  0.10E+01  0.00E+00
   13.456030  0.10E+01  0.00E+00  0.10E+01  0.00E+00
   13.483250  0.10E+01  0.00E+00  0.10E+01  0.00E+00
   13.510460  0.10E+01  0.00E+00  0.10E+01  0.00E+00
   13.537670  0.10E+01  0.00E+00  0.10E+01  0.00E+00
   13.564880  0.10E+01  0.00E+00  0.10E+01  0.00E+00


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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-
___
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Re: [Wien] Problem with dielectric function

2024-03-22 Thread 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  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 0.1
> input files are in attachment
> Do you have a solution to this problem.?
> Sincerely
> #YPdAs.epsilon
> #
>
> # Lorentzian broadening with gamma= 0.10  [eV]
> # Im(epsilon) shifted by   0.   [eV]
> # No intraband contributions added
> #
> # Energy [eV] Re_eps_xx Im_eps_xx Re_eps_zz Im_eps_zz
> #
>0.013610  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>0.040820  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>0.068030  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>0.095240  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>0.122450  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>0.149660  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>0.176870  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>0.204090  0.10E+01  0.00E+00  0.10E+01  0.00E+00
> .
> .
> 13.265560  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>   13.292770  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>   13.319980  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>   13.347190  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>   13.374400  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>   13.401610  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>   13.428820  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>   13.456030  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>   13.483250  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>   13.510460  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>   13.537670  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>   13.564880  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>
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Re: [Wien] Problem with dielectric function

2024-03-22 Thread 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 0.1
input files are in attachment
Do you have a solution to this problem.?
Sincerely
#YPdAs.epsilon
#
# Lorentzian broadening with gamma= 0.10  [eV]
# Im(epsilon) shifted by   0.   [eV]
# No intraband contributions added
#
# Energy [eV] Re_eps_xx     Im_eps_xx     Re_eps_zz     Im_eps_zz
#
    0.013610  0.10E+01  0.00E+00  0.10E+01  0.00E+00
    0.040820  0.10E+01  0.00E+00  0.10E+01  0.00E+00
    0.068030  0.10E+01  0.00E+00  0.10E+01  0.00E+00
    0.095240  0.10E+01  0.00E+00  0.10E+01  0.00E+00
    0.122450  0.10E+01  0.00E+00  0.10E+01  0.00E+00
    0.149660  0.10E+01  0.00E+00  0.10E+01  0.00E+00-- 

--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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[Wien] Problem with dielectric function

2024-03-21 Thread 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 0.1
input files are in attachment
Do you have a solution to this problem.?
Sincerely
#YPdAs.epsilon
#

# Lorentzian broadening with gamma= 0.10  [eV]
# Im(epsilon) shifted by   0.   [eV]
# No intraband contributions added
#
# Energy [eV] Re_eps_xx Im_eps_xx Re_eps_zz Im_eps_zz
#
   0.013610  0.10E+01  0.00E+00  0.10E+01  0.00E+00
   0.040820  0.10E+01  0.00E+00  0.10E+01  0.00E+00
   0.068030  0.10E+01  0.00E+00  0.10E+01  0.00E+00
   0.095240  0.10E+01  0.00E+00  0.10E+01  0.00E+00
   0.122450  0.10E+01  0.00E+00  0.10E+01  0.00E+00
   0.149660  0.10E+01  0.00E+00  0.10E+01  0.00E+00
   0.176870  0.10E+01  0.00E+00  0.10E+01  0.00E+00
   0.204090  0.10E+01  0.00E+00  0.10E+01  0.00E+00
.
.
13.265560  0.10E+01  0.00E+00  0.10E+01  0.00E+00
  13.292770  0.10E+01  0.00E+00  0.10E+01  0.00E+00
  13.319980  0.10E+01  0.00E+00  0.10E+01  0.00E+00
  13.347190  0.10E+01  0.00E+00  0.10E+01  0.00E+00
  13.374400  0.10E+01  0.00E+00  0.10E+01  0.00E+00
  13.401610  0.10E+01  0.00E+00  0.10E+01  0.00E+00
  13.428820  0.10E+01  0.00E+00  0.10E+01  0.00E+00
  13.456030  0.10E+01  0.00E+00  0.10E+01  0.00E+00
  13.483250  0.10E+01  0.00E+00  0.10E+01  0.00E+00
  13.510460  0.10E+01  0.00E+00  0.10E+01  0.00E+00
  13.537670  0.10E+01  0.00E+00  0.10E+01  0.00E+00
  13.564880  0.10E+01  0.00E+00  0.10E+01  0.00E+00


YPdAs.inop
Description: Binary data


YPdAs.injoint
Description: Binary data


YPdAs.inkram
Description: Binary data
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Re: [Wien] Problem with dielectric function

Re: [Wien] Problem with dielectric function

Re: [Wien] Problem with dielectric function

Re: [Wien] Problem with dielectric function

[Wien] Problem with dielectric function

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