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Input
An example input for the B-K edge of BN is given below:
---------------- top of file: bn.innes --------------------
Title: Atom 1 K Peak
1, 1 (atom)
1 (n core)
0 (l core)
0,0.05,30 (EMIN,DE,EMAX)
190, 0, .8 (E-Loss, Split between edges, precision; all in [eV])
200 (energy of the incident electrons (keV))
0, 0 (ThetaX, ThetaY in mrad)
0 (double of Bragg angle in mrad)
0, 0, 0 (DeltaX, DeltaY, Number of cases - 1: (0=1 case))
4 (LambdaMax)
L (L for Line and P for Plane)
N (N: Normal; F: Fine; H: HyperFine)
00.D0, 00.D0, 00.D0 (Euler angles)
0 (Spectrometer aperture in mrad)
0 (collection angle in mrad)
1, 1 (NR, NT)
------------------- bottom of file ------------------------
Interpretive comments on these files are as follows.
- line 1:
- free format
3
TITLE Title
- line 2:
- free format
3
NATO, NEQ Number of the selected atom (in case.struct file), number
of the equivalent position (set to 0 to sum over all
equivalent positions
- line 3:
- free format
3
NC principle quantum number of the core state
- line 4:
- free format
3
LC azimuthal quantum number of the core state
- line 5
- free format
3
EMIN,DE,EMAX Simulation of the edge will be performed from
EMIN to EMAX with a step size of DE (in eV)
- line 6
- free format
3
DeltaE, SPLIT, PreV DeltaE is the energy loss of the first edge.
SPLIT is the energy difference between the 2 edges of the same l'
there are 2 possible j, first edge: j=l'+1/2,
second j=l'-1/2.
Their occupancy is
.
PreV: Smoothening parameter/instrumental broadening:
corresponding to a Gaussian function
(
).
- line 7
- free format
3
Energy Energy E0 of the incident electrons (in keV)
- line 8
- free format
3
ThetaX, ThetaY ThetaX (mrad): angle between 000 and the
EELS aperture in the direction of the second exited spot.
ThetaY: angle in the orthogonal direction.
- line 9
- free format
3
TwoThetaB
in mrad; usually the
default value of 0 is never changed. It is only necessary
when calculating of diagonal terms of the
mixed dynamic form factor.
- line 10
- free format
3
DeltaThX, DeltaThY, NStep Simulation of a series with different
Bragg angles: increments
,
;
number of cases - 1. NSTEP is
usually set to 0 to simulate only one case
- line 11
- free format
3
LambdaMax
in the 3j Symbol (must be less than
LAMBMAX). To restrict the calculation to the
Dipole-Selection rule, set
- line 12
- free format
3
Formula Formula can either be N (normal: use l' DOS),
F (fine: user l'm' DOS) or H (hyperfine: use cross-DOS).
Choice selects which formula is used to simulate
the EELS spectra. N is normally used to simulate
polycrystalline samples and gives an integral over
.
H and F are required for the simulation of
angular resolved spectra; in cases with a symmetry lower than
orthorombic H is required.
- line 13
- free format
3
Choice Choice can be either L to simulate along a
line or P to simulate in two dimensions
- line 14
- free format
3
AAlpha, ABeta, AGamma Euler angles between observer and crystal
basis (only used if formula = F or H)
- line 15
- free format
3
SpecAp spectrometer aperture (mrad) (only used if formula = F or H)
- line 16
- free format
3
CoAng collection angle (mrad) (only used if formula = F or H)
- line 17
- free format
3
NR, NT integration parameters; set if SpecAp or CoAng
,
integration scheme for NR=3 and NT=4 has the following
grid:
end:elnes
begin:optimize
Next: OPTIMIZE (Volume and c/a
Up: ELNES (calculation of energy
Previous: Dimensioning parameters
2000-04-11