The quantitative analysis of EXAFS data requires the explicit knowledge of scattering characteristics of X-ray emitted photo-electron. The most popular approach is to apply the phases and amplitudes calculated by FEFF6 or FEFF8 codes [1]. The FEFF approach for the electron scattering calculation is based on building of self-consistent potential for the whole atomic system, which leads to the dependence of scattering characteristics of the details of atomic system geometry, like number of neighbors. Here we present an alternative code for the calculation of scattering phases and amplitudes without self-consistent potential calculation using previously developed formalism by R.V. Vedrinsky and L.A. Bugaev [2,3,4,5].

The format of output file is FEFFNNNN.DAT coinciding with FEFF [1] format, so that it can be used in different fitting codes: FEFFIT [6], ARTEMIS [7], LARCH [8], EDA [9].

The atomistic calculation still require SCF cycles, but they are geometry-independent. The exact Hartree-Fock (HF) exchange potential is used for the calculation of isolated atom wave-functions.

leon 2015-12-15