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Next: ELNES (calculation of energy Up: Input Previous: Input for Emission Spectra:

Input for Absorption Spectra:

---------------- 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 up previous contents
Next: ELNES (calculation of energy Up: Input Previous: Input for Emission Spectra:

2000-04-11