[Wien] 4f core emission spectra error

Francisco Garcia garcia.ff.000 at gmail.com
Mon Mar 31 22:35:41 CEST 2025


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20250331/8fdf78ce/attachment.htm>


More information about the Wien mailing list