Introduction
Overview
P5Grand (Python Package for Property Prediction of Pseudobinary systems using Grand canonical ensemble) predicts thermodynamics properties (such as average energy (E), free energy (F), and phase diagram) and ensemble-average properties (such as bandgap and dielectric constant) for pseudobinary systems using grand canonical ensemble.
The input data for P5Grand are the sufficient data of the energies and properties of interest (PoI) for various compositions and configurations in a pseudobinary system. For better accuracy, the grand canonical ensemble is implemented which allows the compositional fluctuation to simulate more realistic situations. Therefore, parameters for calculating the local strain are required as input in order to be treated as a grand canonical ensemble. The input data can obtained from the density functional theory calculations, cluster expansion method or empirical data.
Note
Workflow of P5Grand will be updated.
Limitation & Current status
P5Grand simulates only thermodynamic equilibrium state.
P5Grand assumes that the local strain energy is configuration-independent.
Current version of P5Grand works only for binary systems and pseudobinary systems.
Current version of P5Grand supports the parsers (
tool) that extracts parameters for strain energy only fromOUTCARof VASP.