This program calculates near edge structure of x-ray absorption or emission spectra according to the formalism described by Neckel et al.75. For a brief introduction see below. It uses the partial charges in case.qtl. This file must be generated separately using lapw2. Partial densities of states in case.dos1ev are generated using the TETRA program. Spectra are calculated for the dipole allowed transitions, generating matrix elements, which are multiplied with a radial transition probability and the partial densities of states. Unbroadened spectra are found in the file case.txspec, broadened spectra in the file case.xspec. Other generated files are: case.m1 (matrix element for the selection rule L+1) and case.m2 (matrix element for the selection rule L-1) and case.corewfx (radial function of the core state). The calculation is done with several individual programs (initxspec, tetra, txspec, and lorentz). which are linked together with the c-shell script xspec.
It is strongly recommended that you use ``Run Programs
Tasks X-ray spectra'' from WIEN in a BOX.