VASP#

VaspCommonRelaxInputGenerator

Input generator for the `VaspCommonRelaxWorkChain`.

Note

If arguments are bold, they are required, otherwise they are optional. The required type is in between square brackets []. If the argument only accepts a certain number of values, they are listed in between angular brackets <>.

Keyword arguments:

  • structure [StructureData]:The structure whose geometry should be optimized.
  • engines: Inputs for the quantum engines
    • relax: Inputs for the quantum engine performing the geometry optimization.
      • code [Code<vasp.vasp>]:The code instance to use for the geometry optimization.
      • options [dict]:Options for the geometry optimization calculation jobs.
  • protocol [str<fast, moderate, precise, verification-PBE-v1>]:The protocol to use for the automated input generation. This value indicates the level of precision of the results and computational cost that the input parameters will be selected for.
  • spin_type [SpinType<none, collinear>]:The type of spin polarization to be used.
  • relax_type [RelaxType<none, positions, volume, shape, cell, positions_cell, positions_volume, positions_shape>]:The degrees of freedom during the geometry optimization process.
  • electronic_type [ElectronicType<metal, insulator>]:The electronic character of the system.
  • magnetization_per_site [list]:The initial magnetization of the system. Should be a list of floats, where each float represents the spin polarization in units of electrons, meaning the difference between spin up and spin down electrons, for the site. This also corresponds to the magnetization of the site in Bohr magnetons (μB).
  • threshold_forces [float]:A real positive number indicating the target threshold for the forces in eV/Å. If not specified, the protocol specification will select an appropriate value.
  • threshold_stress [float]:A real positive number indicating the target threshold for the stress in eV/Å^3. If not specified, the protocol specification will select an appropriate value.
  • reference_workchain [WorkChainNode]:The node of a previously completed process of the same type whose inputs should be taken into account when generating inputs. This is important for particular workflows where certain inputs have to be kept constant between successive iterations.