ABINIT Discussion Forums

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

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

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

Dear Eric

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

Regards