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 phaseshifts 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 phaseshifts  
LOUT  Maximum angular momentum included in the symmetrized singlecenter expansion  
IRFS 
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)  
LCORE 
Angular momentum of the core state from which the electron is excited, with options of


4  10I5  IMS(I) 
Specifies the type of intrashell multiple scattering for the Ith shell, with options of

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 E_{n} = EMIN + (n x DELE) such that EMIN ≤ E_{n} ≤ 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, Kedge 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 linearlypolarised 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 muffintin zero level. For example, in an ideal semiconductor the muffintin zero will be at the top of the valence band while the actual Fermi level will be in the gap at a level halfway 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. 