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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 $\frac{2j+1}{2(2l'+1)}$. PreV: Smoothening parameter/instrumental broadening: $\sigma$ corresponding to a Gaussian function ( $\sigma=\frac{FWHM}{2,35}$).
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     $\vec{Q}_x-\vec{Q}_{x'}$ 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 $\Delta\theta_x$, $\Delta\theta_y$; number of cases - 1. NSTEP is usually set to 0 to simulate only one case
line 11
free format
3 LambdaMax     $\lambda_{max}$ in the 3j Symbol (must be less than LAMBMAX). To restrict the calculation to the Dipole-Selection rule, set $\lambda_{max}=1$
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 $4\pi$. 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 $\neq0$, integration scheme for NR=3 and NT=4 has the following grid:
  

end:elnes

begin:optimize


next up previous contents
Next: OPTIMIZE (Volume and c/a Up: ELNES (calculation of energy Previous: Dimensioning parameters

2000-04-11