Optics Calculations

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hameed1987
Posts: 40
Joined: Sat Jun 22, 2019 12:45 pm
Location: The UK

Optics Calculations

Post by hameed1987 » Sat Aug 15, 2020 7:42 pm

Sirs
Please help me if any one of you have an idea about below error which I have in the calculations of optical properties

--- !ERROR
src_file: occeig.F90
src_line: 117
mpi_rank: 9
message: |
In a non-metallic case (occopt<3), for a RF calculation,
if the eigenvalues are degenerate, the occupation numbers must also be degenerate.
However, the following pair of states gave :
k -state, band number 13, occ= 2.000000E+00eigenvalue= -3.150137E-02,
kq-state, band number 14, occ= 0.000000E+00, eigenvalue= -3.149552E-02.
Action : change occopt, consistently, in GS and RF calculations.
Regards
Hameed
Dear All,


WR
Hameed

ebousquet
Posts: 434
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Optics Calculations

Post by ebousquet » Mon Aug 17, 2020 8:27 am

Dear Hameed,
Why you don't just do what is proposed in the error message: change the occopt value?
Best wishes,
Eric

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hameed1987
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Location: The UK

Re: Optics Calculations

Post by hameed1987 » Sun Aug 30, 2020 1:21 pm

Dear Eric
When there was no occopt in the input file, it gave me this error. I used occopt in the file and agian it gives me the same error

It means with or without occopt, it gives the error.

Thanks
Hameed
Dear All,


WR
Hameed

ebousquet
Posts: 434
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Optics Calculations

Post by ebousquet » Tue Sep 01, 2020 6:03 pm

OK, strange, which value of occopt did you use?
Eric

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hameed1987
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Location: The UK

Re: Optics Calculations

Post by hameed1987 » Sun Sep 13, 2020 1:07 pm

Dear Eric

I use occopt == 1 and/or 2, but igves the same error

Regards
Dear All,


WR
Hameed

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