qeapp-xps 0.1.1

A plugin for calculating X-ray Photoelectron Spectroscopy (XPS) spectra.

Welcome to QEapp XPS plugin!

A plugin for calculating X-ray Photoelectron Spectroscopy (XPS) spectra using the XpsWorkChain of aiida-quantumespresso package.

Setting Panel

The Setting panel allows users to

• select the peak (element and orbital) to be calculated. The availability of peak in the panel depends on the corresponding pseudopotentials.
• adjust the parameters based on the input structure.

Results Panel

The Result panel displays the final XPS spectrum.

• broadened spectrum using a Voight profile (combined Lorenzian and Gaussian)
• the chemical shift values (differences in total energy relative to the lowest value)
• absolute binding energy

Pseudopotentials XPS calculations in QE require core-hole pseudopotentials. We supply a set of pseudopotentials specific to XPS calculations in the XPS Pseudopotential Repository. This repository provides the core-hole pseudopotentials as an AiiDA archive file. There are two kind of pseudopotentials available:

• pbe
• pbesol

WorkChain

To make the setting as simple as possible for user. The following default setting are used.

• core_hole_treatment.
  • full for molecule
  • xch_smear for metal
  • xch_fixed for insulator
• supercell_min_parameter updated based on protocol.