|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|
Specifies intershell multiple scattering, with options of
|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)|
Angular momentum of the core state from which the electron is excited, with options of
Specifies the type of intrashell multiple scattering for the Ith shell, with options of
|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|
|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.|
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.
|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 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.