[Wien] 4f core emission spectra error

[Francisco Garcia]

Dear Prof. Blaha,

Thank you very much for your kind response to my 4f core spectra inquiry.

FG

PS: I do not know how to directly reply to previous replies.

On Mon, Mar 31, 2025 at 2:35 PM Francisco Garcia <garcia.ff.000 at gmail.com>
wrote:

> Dear users,
>
> I would like to compute the 4f core emission spectra for U. I set n=4 and
> l=3 in  case.insx (see below) and got the following error:
>
> 'INIT_X' -l=    4 not found in QTL-File!
>
> It is stated in the userguide that: case.m1 (matrix element for the
> selection rule L+1) and case.m2 (matrix element for the selection rule L-1)
> will be generated. So it appears that L+1=4 will be problematic. How may I
> fix this problem?
>
> Thank you.
>
> FG
>
>
> Title: Atom 1 L3 absorption spectrum
> 1               (atom)
> 4               (n core)
> 3               (l core)
> 0,0.5,0.5       (split, Int1, Int2)
> -2,0.02,15      (EMIN,DE,EMAX in eV)
> EMIS            (type of spectrum)
> 1.00            (S)
> 2.0             (gamma0)
> 1.50            (W only for EMIS)
> AUTO            (AUTO or MANually select Energy ranges for broadening)
> -6.93
> -10.16
> -13.9
>
>
> 4F energy levels (in Ry) from case.outputst
>
> 4F*    -27.675400    -27.675400  3.00  3.00    1.0000  T
> 4F     -26.866033    -26.866033  4.00  4.00    1.0000  T
>
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