Schema for Elastic Calculation

The schema to configure the input file for elastic tensor calculation.

Schema:

calculator:


calc_args:
  type: dict
  required: True
  schema:
    gpaw:        ###ANCHOR GPAW calculator. Accept all GPAW parameters: https://gpaw.readthedocs.io/documentation/basic.html
      type: dict ### See also [ASE schema](https://thangckt.github.io/alff/schema/config_ase/)

    dftd3:       ###ANCHOR DFT-D3 calculator for Van der Waals correction
      type: dict
      schema:
        damping: # use DFT-D3 damping. Default is "d3zero" (zero-damping). Choices: "d3bj","d3zero","d3bjm","d3zerom","d3op".
          type: string

    py_file:     # python file that defines ASE's calculator. Python script must return the variable `calc`.
      type: string
    py_script:   # list[str] of python-code to directly define ASE's calculator. Python script must return the variable `calc`. Example:
      type: list

    lammps:      ###ANCHOR LAMMPS parameters
      type: dict