MsSpec-1.0: A multiple scattering package for electron spectroscopies in material science

We present a multiple scattering package to calculate the cross-section of various spectroscopies namely photoelectron diffraction (PED), Auger electron diffraction (AED), X-ray absorption (XAS), low-energy electron diffraction (LEED) and Auger photoelectron coincidence spectroscopy (APECS). This package is composed of three main codes, computing respectively the cluster, the potential and the cross-section. In the latter case, in order to cover a range of energies as wide as possible, three different algorithms are provided to perform the multiple scattering calculation: full matrix inversion, series expansion or correlation expansion of the multiple scattering matrix. Numerous other small Fortran codes or bash/csh shell scripts are also provided to perform specific tasks. The cross-section code is built by the user from a library of subroutines using a makefile.Program summaryProgram title: MsSpec-1.0Catalogue identifier: AEJT_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEJT_v1_0.htmlProgram obtainable from: CPC Program Library, Queenʼs University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 504 438No. of bytes in distributed program, including test data, etc.: 14 448 180Distribution format: tar.gzProgramming language: Fortran 77Computer: AnyOperating system: Linux, MacOsRAM: BytesClassification: 7.2External routines: Lapack (http://www.netlib.org/lapack/)Nature of problem: Calculation of the cross-section of various spectroscopies.Solution method: Multiple scattering.Running time: The test runs provided only take a few seconds to run.

► Multiple scattering code for electron spectroscopies.
► 5 spectroscopies: PED, AED, XAS, LEED, APECS.
► 3 algorithms to compute the cross-section.
► Micro-GUI based on Zenity.