Combinatorial Spreadsheet

Starting from a parent structure this module generates a combinatorial set of different structures, enters them into a MedeA® spreadsheet and then allows the calculation of properties such as a binding energy or magnetic moments. The Combi module is a very convenient tool to organize large sets of similar calculations for exhaustive explorations (“grid searches”) in a design space.

Combinatorial Spreadsheet

Results from Combi

  • Spreadsheet with system name, composition, and computed parameters
  • Simple export of MedeA® spreadsheet to Excel

Computational characteristics

  • Choice of computational program (e.g. VASP 4.6 or VASP 5.2)
  • Automatic and consistent setting of computational parameters across the entire set of systems

Required MedeA® modules

  • Basic MedeA® environment
  • MedeA VASP 4.6 or 5.2
  • JobServer and TaskServers