Add Correction to Computed Structures

Use gdp session to run a worflow add energy/forces correction to computed structures. The correct operation needs two input variables and forwards a Tempdata variable (See Dataset section for more details).

For the input variables,

• structures: A Tempdata variable.

• computer: A computer variable.

The example below adds DFT-D3 correction to a dataset of a H2O molecule. The output cache is saved ./_corr/0002.corr_dftd3/merged.xyz. The structures have energy/forces equal origin+dftd3.

Example Configuration

variables:
  dataset:
    type: tempdata
    system_dirs:
      - ./min-H2O-molecule
  # ---
  spc_dftd3:
    type: computer
    potter:
      name: dftd3
      params:
        backend: ase
        method: PBE # xc
        damping: d3bj
operations:
  corr_dftd3:
    type: correct
    structures: ${vx:dataset}
    computer: ${vx:spc_dftd3}
sessions:
  _corr: corr_dftd3

Note

DFT-D3 computation requires python packge dftd3-python. Use conda install dftd3-python -c conda-forge if one does not have it.