Automated all-functionals infrared and Raman spectra

The data is reported as an AiiDA database, which can be navigated directly on-line through the Rest-API capability of Materials Cloud, or alternatively importing the data directly in an available AiiDA installation.

How to reproduce

The calculations can be performed and reproduced with the following AiiDA plugins and codes:

• aiida-core (version >= 2.0.0)
• aiida-phonopy (version >= 1.1.0)
• aiida-vibroscopy (version >= 1.0.0)
• aiida-quantumespresso (version >= 4.0.0)
• Quantum ESPRESSO, pw.x binary (version >= 6.8)
• Phonopy (version >=2.16.0)

In particular we ran the simulations on the supercomputer Lise and Emmy at NHR@ZIB and NHR@Göttingen as part of the NHR infrastructure, and conducted with computing resources under the project hbc00053 and hbi00059.

How to navigate

To make the database inspection easier, we gathered the main nodes in the following groups:

• LiNbO3/workflows/iraman: containing IRamanSpectraWorkChain production run nodes
• LiNbO3/workflows/relax: containing PwBaseWorkChain production run nodes
• LiNbO3/vibrational_data: containing the VibrationalData production nodes
• LiNbO3/spherical_average: containing the IntensitiesAverageWorkChain production nodes
• LiNbO3/tests: containing tests performed before the production runs

Each node of the production runs is provided by a label indicating the functional used for its calculation. Labels are: LDA, PBE, PBEsol, PBEsol+U, PBEsol+U+V, HSE06, PBE0. A short description of such nodes is also provided.