Tutorials

The following tutorials explain the method of P5Grand usage. P5Grand provides three calculation modes:

• free energy mode

• phase diagram mode

• PoI (Average valued of property of interest) mode.

P5Grand requires two input files:

• input file I contains the list of properties of configurations

• input file II contains fitting parameters for the strain energy

• Input files
  • Composition and energy
  • Strain energy
    • tool/extract_strain
• Free energy mode
  • options
    • -calc
    • -strain
    • -unit
    • -T
    • -points
• Phase diagram mode
  • options
    • -calc
    • -strain
    • -unit
    • -Tmax
    • -Tmin
    • -dT
    • -dTmin
    • -points
• PoI mode
  • options
    • -calc
    • -strain
    • -unit
    • -T
    • -x
    • -points
• options
  • -h --help
  • -calc
  • -strain
  • -unit
  • -T
  • -x
  • -points
  • -Tmax
  • -Tmin
  • -dT
  • -dTmin