Parameters

Before describing how parameter passing works in this plugin it is worthwhile to restate that the design principle is that all higher lying workchains ultimately call the VaspWorkChain (VASP workchain) which should handle VASP specific translations and setups in order to execute your problem with VASP. The higher lying workchains should in principle also be executable with e.g. Quantum Espresso or Abinit as long as one replaces the VaspWorkChain with a dedicated code specific translation and setup workchain for those codes. In order to facilitate this we designed what we call a ParameterMassager which translates certain parameters from AiiDA to VASP specific ones. This would also have to be written for the replacement code.

We now describe how parameters can be passed in the plugin. We separate between passing parameters directly to the VaspCalculation (VASP calculation), the VaspWorkChain (or any workchain ultimately calling VaspWorkChain).

When supplying parameters to VaspWorkChain

Also valid for any workchain (Workchains) ultimately ending up calling VaspWorkChain and forwarding parameters to it. This is the recommended way of interacting and performing VASP calculations. Here, one can supply VASP input parameters (INCAR tags) in inputs.parameters.incar. Any key value combination put into this incar namespace bypasses the ParameterMassager (except the check if it is valid VASP tags). Remember that this is the only way to supply VASP parameters, or INCAR tags directly to VASP through the workchain stack. In the ParameterMassager other namespaces can also be supplied. For instance from higher lying workchains like the RelaxWorkChain, the parameters pertaining to this workchain that would be relevant for VASP are passed to the VaspWorkChain in a namespace called relax and in there parameters like force_cutoff is supplied which controls the size of the force cutoff when performing relaxations. This parameter is translated to a suitable EDIFFG by the ParameterMassager. To the workchains, e.g. the RelaxWorkChain it is also possible to supply these namespaces in the inputs.parameters, e.g. inputs.parameters.relax.force_cutoff and this would override any parameter that has been supplied (or set as default ) in input.relax.force_cutoff (an input node of the RelaxWorkChain). In a workchain, the inherit_and_merge_parameters is called, which before the next workchain is called merges the workchain input nodes (inputs.somenamespace.something) with the content of inputs.parameters.somenamespace.something and performs the correct prioritization as described below.

When supplying parameters directly to the VaspCalculation

The VaspCalculation expects the input of the VASP INCAR tags to be supplied using inputs.parameters. E.g. the tags should be places accordingly, like inputs.parameters.icharg, inputs.parameters.sigma etc. This is also what is provided from the parameters.incar output of the ParameterMassager. In addition, the VaspCalculation accepts as a separate input node, the inputs.dynamics which can be supplied and contain e.g. the positions_dof flag which contains the selective dynamics flags used in POSCAR.

Supported namespaces

The supported namespaces are set using concatenation of the content of _BASE_NAMESPACES variable (currently containing ['electronic', 'smearing', 'charge', 'dynamics', 'bands', 'relax', 'converge']), any additional override namespace added by supplying the inputs.settings.additional_override_namespaces variable, which should be a list of strings to the VaspWorkChain and finally the override namespace incar.

How parameters are prioritized and set

Since there are basically three ways to supply parameters (for the most general ones ultimately ending up as tags in the INCAR), the following prioritization is performed:

  1. Parameters supplied in the ovveride namespace inputs.parameters.incar are always respected as long as it is a valid VASP tag.

  2. Parameters supplied in inputs.parameters, e.g. inputs.parameters.relax.force_cutoff (for the RelaxWorkChain).

  3. Parameters supplied as workchain input nodes, e.g. inputs.relax.force_cutoff (for the RelaxWorkChain).

The parameter massager

The ParameterMassager translates parameters in the plugin to VASP specific ones, ensures that the prioritization is respected. The input would be composed inputs.parameters containing elements from the workchain input nodes and the previously set inputs.parameters, depending on the prioritization described above. The output would be a new parameters.incar which should only contain valid VASP flags, in addition to parameters.dynamics which should contain parameters to control the dynamics of the system (currently this only houses positions_dof to set the selective dynamics flags in POSCAR. This is typically what is supplied to the VaspCalculation.

Allowing custom VASP tags

In case you for instance perform developments in the VASP code, sometimes it makes sense to add a new VASP tag. This can be supplied in settings.inputs.unsupported_parameters as dict with the following specifications:

unsupported_parameters = {'my_unsupported_parameters': {
'default': 1.0,
'description': 'Some description',
'type': float,
'values': [1.0, 2.0]
}