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---------------- top of file: nbc.inxs --------------------
NbC: C K (Title)
2 (number of inequivalent atom)
1 (n core)
0 (l core)
0,0.5,0.5 (split, int1, int2)
-2,0.1,30 (EMIN,DE,EMAX in eV)
ABS (type of spectrum)
1.0 (S)
------------------- bottom of file ------------------------
Interpretive comments on these files are as follows.
- line 1:
- free format
TITLE Title
- line 2:
- free format
NATO Number of the selected atom (in case.struct file)
- line 3:
- free format
NC principle quantum number of the core state
- line 4:
- free format
LC azimuthal quantum number of the core state
-
- The table below lists the most commonly used
spectra:
Table 8.1:
Quantum numbers of the core state involved in the x-ray spectra
Spectrum |
n |
l |
K |
1 |
0 |
LII, III |
2 |
1 |
MV |
3 |
2 |
|
- line 5
- free format
SPLIT, INT1, INT2 split in eV between e.g. LII and
LIII spectrum (compare with the respective core eigenvalues),
INT1 and INT2 specifies the relative
intensity between these spectra. Values of 0, 0.5, 0.5
give unshifted spectra.
- line 6:
- free format
EMIN, DE, EMAX minimum energy, energy interval for spectrum,
maximum energy; all in eV; the Fermi level is
equivalent to 0 eV
EMIN and EMAX are only used as limits if the energy range
created by the lapw2 calculation (using the QTL switch) is
greater than the selected range.
- line 7:
- Format A4
TYPE EMIS X-ray emission spectrum
ABS X-ray absorption spectrum (default)
- line 8:
- free format
S broadening parameter for the spectrometer broadening. For
absorption spectra includes both experimental and core
broadening. Set S to zero for no broadening.
- line 9:
- free format
GAMMA0 broadening parameter for the life-time broadening
of the core states. Set GAMMA0 to zero to avoid
lifetime broadening of the core states.
- line 10:
- free format
W broadening parameter for the life-time broadening of
valence states. Set W to zero to avoid lifetime broadening
of the valence states.
- line 11:
- format A4
BANDRA
AUTO band ranges are determined AUTOmatically (default)
MAN band ranges have to be entered MANually
- line 12:
- free format
E0 Emission spectra: onset energy for broadening,
E0, generated automatically if AUTO was set in line 10
Absorption spectra: not used
- line 13:
- free format
E1 Emission spectra: onset energy for broadening, E1,
generated automatically if AUTO was set in line 10
Absorption spectra: not used
- line 14:
- free format
E2 Emission spectra: onset energy for broadening, E2,
generated automatically if AUTO was set in line 10
Absorption spectra: not used
end:xspec
begin:elnes
Next: ELNES (calculation of energy
Up: Input
Previous: Input for Emission Spectra:
2000-04-11