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XANES Input Files : Unit 4

Control Data Read on Unit 4 for XANES.UW v05 and higher

Line # Format Variable Description
===== ======== ======== ============================================================
1 18A4 JTTL1 Title line printed as heading to the output
2 18A4 JTTL2 Second title line printed as heading to the output
3 10I5 NID Number of types of atoms used in the calculation (i.e., the number of sets of phase-shifts used)
NSHL Number of shells of atoms used in the calculation
IP Controls amount of output; See comments in the program
LMAX Maximum angular momentum included in the atomic phase-shifts
LOUT Maximum angular momentum included in the symmetrized single-center expansion
IRFS Specifies intershell multiple scattering, with options of
  • 0, for full intershell multiple scattering as in DLXANES
  • 1, for lowest-order expression from RFS perturbation theory
  • -1, for same option as IRFS = 1, but with transmission matrices of all shells set equal to unit matrices, and IMS(I) on line 4 set equal to 1 for all I. Thus, IRFS = -1 yields the curved-wave single-scattering approximation
NCALLP Specifies whether the incident radiation is circularly (NCALLP = 0) or linearly (NCALLP > 0) polarised. See line 7.
NAV Specifies whether to average over the different polarizations directions, i.e. a polycrystalline sample, (NAV > 0) or no averaging (NAV = 0)
LCORE Angular momentum of the core state from which the electron is excited, with options of
  • 0, for exciting an s-state leading to p-state emission
  • 1, for exciting a p-state leading to s-state and d-state emission
4 10I5 IMS(I) Specifies the type of intrashell multiple scattering for the Ith shell, with options of
  • 0, for full intrashell multiple scattering, as in DLXANES
  • 1, for no intrashell multiple scattering
  • N, for N intrashell scattering events
If IRFS = -1, the IMS(I) are set equal to 1 for all I regardless of specified values
5 3F10.5 EMIN,
EMAX,
DELE
Parameters (in Hartrees) of the energy mesh on which the calculation is made. This consists of the set of energies En = EMIN + (n x DELE) such that EMIN ≤ En ≤ EMAX
6 I5,3F10.5 NDISP,
DXX,
DYY,
DZZ
Number of displacements and step length along the x, y, and z axes, respectively, by which the surrounding cluster is to be translated. DXX > 0, DYY > 0, and DZZ > 0 corresponds to shifting the coordinates of all atoms in the surrounding cluster to x + DXX, y + DYY, z + DZZ with the position of the central atom unchanged.
7 (a) 2I5 LCIRC,
MCIRC
This line is read ONLY if NCALLP = 0.
Parameters specifying the angular momentum component (l = LCIRC, m = MCIRC) required for the XANES transition rate. For example, K-edge LCIRC = 1, MCIRC = 0, +/- 1.
7 (b) 2F10.5 THETA(I),
PHI(I)
If NCALLP > 0, there are NCALLP lines 7(b) specifying, in units of pi, the polar angle THETA and the azimuthal angle PHI of the electric field vector of the incident linearly-polarised radiation, with respect to the coordinate system on unit 5.
8 3F10.5 ATDIAM ATDIAM is the average diameter of the atoms in the system, given in atomic units (AU).
FOFFS FOFFS is the offset of the Fermi level from the given muffin-tin zero level. For example, in an ideal semiconductor the muffin-tin zero will be at the top of the valence band while the actual Fermi level will be in the gap at a level half-way between the valence and conduction bands. FOFFS is given in Hartree units and FOFFS < EMIN must be true.
EXPRES EXPRES is a value in eV for the resolution of the experiment to account for detector loss.
Note: The self energy used to determine the imaginary part of the scattering potential (inelastic damping) is controlled by ATDIAM. If ATDIAM = 0.0, then sigma = -EXPRES, otherwise sigma is calculated via quadratic addition of the attenuation length given by the "universal curve" formula of Seah and Dench with the given EXPRES.

Created: August 05, 2002 ---- Last Updated: August 05, 2002
By Mark D. Pauli