Abstract
In recent years, one-particle potentials (OPPs) derived from neutron-diffraction data have become a popular means to estimate activation energies of ion migration in solids. Computer programs for their calculation, however, have mostly been private in-house solutions. The software CalcOPP presented herein permits calculating two- or three-dimensional OPPs either from probability density functions put out by the crystallographic suite Jana2006/Jana2020 (including error maps) or from scattering-density maps reconstructed using the maximum entropy method (MEM) implementation Dysnomia. The title program is open-source, written in modern free-form Fortran and Python 3, and available free of charge under the permissive MIT License. Executables are published for 64-bit Microsoft Windows and Linux platforms and can be controlled via an intuitive graphical user interface or via command-line interface. Depending on the kind of input, CalcOPP’s output is readily visualized with standard crystallographic software or plotting applications. The release of the program not only makes the rather powerful OPP method more transparent, but it also opens it up to a broader, less programming-oriented public.
Dr. Dennis Wiedemann
Technischer Berater für Umweltfragen
Chemiker · Kristallograph
Ich bin promovierter Chemiker und berate zu immissionsschutz- und wasserrechtlichen Genehmigungsfragen.