Epsilon workflow

Description

The EpsilonWorkChain is a simple extension of the SietaBaseWorkChain that introduces a post-processing step to obtain the electronic contribution to the static dielectric constant from the epsilon_2(omega) data. For developers, this workchain can be taken as an example to understand how easy is to include simple post-processes on top of the SietaBaseWorkChain. An example on the use of the EpsilonWorkChain is in /aiida_siesta/examples/workflows/example_epsilon.py.

Supported Siesta versions

At least 4.0.1 of the 4.0 series, 4.1-b3 of the 4.1 series and the MaX-1.0 release, which can be found in the development platform (https://gitlab.com/siesta-project/siesta). For more up to date info on compatibility, please check the wiki.

Inputs

All the SiestaBaseWorkChain inputs are as well inputs of the EpsilonWorkChain, therefore the system and DFT specifications (structure, parameters, etc.) can be defined as input in the WorkChain using the same syntax explained in the SiestaBaseWorkChain documentation. Here we only impose a mandatory definition of the optical input port.

Outputs

• All the outputs of SiestaBaseWorkChain are also outputs of this WorkChain, they can be explored in the relative section of the SiestaBaseWorkChain.

• epsilon Float

  The low frequency (static) dielectric constant (electronic contribution) computed from the eps2(omega) data using Kramers-Kronig relations.

Protocol system

The protocol system is available for this WorkChain. The EpsilonWorkChain.inputs_generator() makes available all the methods explained in the protocols documentation. In addition, the optical input is populated, setting the optical mesh equal to the kpoints mesh of the calculation, the “optical-broaden” to 0.5 eV and the “optical-polarization-type” to “polarized” with optical vector of [1.0 0.0 0.0].