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XANES Input Files : Unit 5

Control Data Read on Unit 5 for XANES.UW v05 and higher

Line # Format Variable Description
===== ======== ========== ========================================================
1 9A8 DUMTTL Title line for the input file
2 I5, F10.5 NSDAT Number of shells of atoms included in the following data (not all of the shells need to be used by the calculation).
SCALE Length unit (in atomic units, AU) in which the coordinates x, y, z are given
3 2I5 IAXIS Order of the rotation axis along the z-direction
MIR Specify if there is a mirror plane, the choices are
  • = 2 if there is a mirror plane in the x-y plane
  • = 1 if none
4 2I5 NATOMI(I) Total number of atoms in shell I (I runs from 1 to NSDAT)
NRI(I) Number of inequivalent atoms in shell I (i.e. those not related by symmetry). This equals the number of groups of symmetry-related atoms in the shell.
5 2I5, 4F10.5 IDI(I,J) The identity index of atom J (J runs from 1 to NATOMI(I)) in shell I. If IDI(I,J) = 1, the first set of phase-shifts read by the program is used for atom (I,J); if IDI(I,J) = 2, the second set is used, and so on.
IDEGI(I,J) The degeneracy of atom (I,J) under rotation, i.e. the number of atoms (including itself) to which atom (I,J) is related through IAXIS-fold rotations. Note that atoms must be entered in the order generated by the axis of rotation, followed by the mirror-related set (if any). The latter have the same value of |IDEGI| as the former, but must have a negative sign.
ANORM(I,J) The square-root of the total degeneracy of atom (I,J) under rotation and mirror reflection (if any). (ANORM(I,J))2 is the number of atoms in the symmertry-related set to which atom (I,J) belongs.
X(I,J),
Y(I,J),
Z(I,J)
The Cartesian coordinates (in units of SCALE; see above) of atom (I,J)
!!!!!!! !!!!!!! NOTE Give line 5 for each of the NATOMI(I) atoms in shell I. Then give line 4 for the next shell, followed by a new line for 5 for each atom in that new shell, and so on for all of the NSDAT shells.
6 18A4 JTITLE Title line identifying a given set of phase-shifts
7 I5 IM Specify where to obtain the imaginary parts of the scattering phase shifts, choices are
  • > 0, IM(deltal) is calculated by the program
  • = 0, IM(deltal) is read from this input file, unit 5
  • > 0, IM(deltal) is set equal to zero
8 I5 NEM(IDD) Number of energies for which the phase-shifts for atom type IDD are tabulated
9 (a) 7E12.5 EM(I,IDD) The Ith energy (in Hartrees) in the energy-mesh on which the phase-shifts of atom type IDD are tabulated. I runs from 1 to NEM(IDD). The program is hardcoded to accept up to 200 energies.
FLR(I,J,IDD),
J = 1, LMAX+1
The real part of the phase-shift for atom type IDD, energy EM(I,IDD) and angular momentum J-l. Note that FLR must be a continuous function of energy; no jumps of pi are permissible. The program is hardcoded to accept values for up to 200 energy positions with up to 5 phase shifts (LMAX=4) for each energy.
9 (b) 7E12.5 EM(I,IDD) Repeat input of the Ith energy (in Hartrees) used to verify that the energy is the same for the imaginary part as for the real part.
FLI(I,J,IDD),
J = 1, LMAX+1
The imaginary part of the phase-shift for atom type IDD, energy EM(I,IDD) and angular momentum J-l. Note that FLI must be a continuous function of energy; no jumps of pi are permissible.
!!!!!!! !!!!!!! NOTE Give line 9 (a) (and its paired line 9 (b), if required) for each energy in the table, i.e. for I = 1, NEM(IDD). Give line 9 (b) only if IM = 0; i.e. if IM = 0, then for each line 9 (a) there must be a corresponding line 9 (b) immediately following, otherwise there should only be a line 9 (a). Then, for the first atom type (IDD = 1, corresponding to the central atom), give also lines 10 through 12.
10 I5 NMAT The number of energies for which the matrix elements are tabulated.
11 2E12.5 EMAT(I) The Ith energy (in Hartrees) in the energy-mesh on which the matrix elements are tabulated. I runs from 1 to NMAT.
FMATP(I) The square modulus of the matrix element at energy EMAT(I) for the L+1 emission state (FMAT-Plus). This is the only matrix element for an s-state excitation emitting into a p-state. For a p-state excitation, this is the matrix element for the d-state emission channel.
12 2E12.5 EMAT(I) Repeat input of the Ith energy (in Hartrees).
FMATM(I) The square modulus of the matrix element at energy EMAT(I) for the L-1 emission state (FMAT-Minus). Do not give this line for an s-state excitation. For a p-state excitation, this is the matrix element for the s-state emission channel.
!!!!!!! !!!!!!! NOTE Give lines 10 through 12 only once for the first atom type (IDD = 1, the central excited atom). Give line 11 for each energy in the table, i.e. for I = 1, NMAT. Then, if LCORE = 1, give line 12 for each energy in the table. Following the end of the matrix elements (either lines 11 or 12, depending on LCORE) give all the data in lines 6 to 9 for the next atom type, and then all the data in lines 6 to 9 for the atom type after that, and so on for all the NID atom types.

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