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.
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
- Job Server and Task Servers
Datasheet:
