Optics Calculations

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hameed1987
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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,


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Hameed

ebousquet
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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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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
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Hameed

ebousquet
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Joined: Tue Apr 19, 2011 11:13 am
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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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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,


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Hameed

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