Commands (CLI)#
aiida-vibroscopy#
CLI for the aiida-vibroscopy plugin.
aiida-vibroscopy [OPTIONS] COMMAND [ARGS]...
Options
- -p, --profile <profile>#
Execute the command for this profile instead of the default profile.
launch#
Launch workflows.
aiida-vibroscopy launch [OPTIONS] COMMAND [ARGS]...
dielectric#
Run an DielectricWorkChain.
It computes dielectric, Born charges, Raman and non-linear optical susceptibility tensors for a given structure.
aiida-vibroscopy launch dielectric [OPTIONS]
Options
- --pw <pw_code>#
Required The code to use for the pw.x executable.
- -S, --structure <structure>#
A StructureData node identified by its ID or UUID.
- -p, --protocol <protocol>#
Select the protocol that defines the accuracy of the calculation.
- Default:
balanced- Options:
fast | balanced | stringent
- -F, --pseudo-family <pseudo_family>#
Select a pseudopotential family, identified by its label.
- -k, --kpoints-mesh <kpoints_mesh>#
The number of points in the kpoint mesh along each basis vector and the offset. Example: -k 2 2 2 0 0 0. Specify 0.5 0.5 0.5 for the offset if you want to result in the equivalent Quantum ESPRESSO pw.x 1 1 1 shift.
- -o, --overrides <overrides>#
The filename or filepath containing the overrides, in YAML format.
- -D, --daemon#
Submit the process to the daemon instead of running it and waiting for it to finish.
- Default:
True
harmonic#
Run a HarmonicWorkChain.
It computes force constants in the harmonic approximation, dielectric, Born charges, Raman and non-linear optical susceptibility tensors, to account for non-analytical behaviour of the dynamical matrix at small q-vectors.
The output can then be used to quickly post-process and get phonons related properties, such as IR absorption/reflectivity and Raman spectra in different experimental settings, phonon dispersion .
aiida-vibroscopy launch harmonic [OPTIONS]
Options
- --pw <pw_code>#
Required The code to use for the pw.x executable.
- -S, --structure <structure>#
A StructureData node identified by its ID or UUID.
- -p, --protocol <protocol>#
Select the protocol that defines the accuracy of the calculation.
- Default:
balanced- Options:
fast | balanced | stringent
- -F, --pseudo-family <pseudo_family>#
Select a pseudopotential family, identified by its label.
- -k, --kpoints-mesh <kpoints_mesh>#
The number of points in the kpoint mesh along each basis vector and the offset. Example: -k 2 2 2 0 0 0. Specify 0.5 0.5 0.5 for the offset if you want to result in the equivalent Quantum ESPRESSO pw.x 1 1 1 shift.
- -o, --overrides <overrides>#
The filename or filepath containing the overrides, in YAML format.
- --phonopy <phonopy_code>#
The code to use for the phonopy executable.
- -D, --daemon#
Submit the process to the daemon instead of running it and waiting for it to finish.
- Default:
True
iraman-spectra#
Run an IRamanSpectraWorkChain.
It computes force constants, dielectric, Born charges, Raman and non-linear optical susceptibility tensors via finite displacements and finite fields. The output can then be used to quickly post-process and get the IR absorption/reflectivity and Raman spectra in different experimental settings.
aiida-vibroscopy launch iraman-spectra [OPTIONS]
Options
- --pw <pw_code>#
Required The code to use for the pw.x executable.
- -S, --structure <structure>#
A StructureData node identified by its ID or UUID.
- -p, --protocol <protocol>#
Select the protocol that defines the accuracy of the calculation.
- Default:
balanced- Options:
fast | balanced | stringent
- -F, --pseudo-family <pseudo_family>#
Select a pseudopotential family, identified by its label.
- -k, --kpoints-mesh <kpoints_mesh>#
The number of points in the kpoint mesh along each basis vector and the offset. Example: -k 2 2 2 0 0 0. Specify 0.5 0.5 0.5 for the offset if you want to result in the equivalent Quantum ESPRESSO pw.x 1 1 1 shift.
- -o, --overrides <overrides>#
The filename or filepath containing the overrides, in YAML format.
- -D, --daemon#
Submit the process to the daemon instead of running it and waiting for it to finish.
- Default:
True
phonon#
Run an PhononWorkChain.
It computes the force constants in the harmonic approximation.
Note
this workflow does NOT computer non-analytical constants (dielectric and Born effective charges tensors). Only the finite displacements of atoms.
aiida-vibroscopy launch phonon [OPTIONS]
Options
- --pw <pw_code>#
Required The code to use for the pw.x executable.
- -S, --structure <structure>#
A StructureData node identified by its ID or UUID.
- -p, --protocol <protocol>#
Select the protocol that defines the accuracy of the calculation.
- Default:
balanced- Options:
fast | balanced | stringent
- -F, --pseudo-family <pseudo_family>#
Select a pseudopotential family, identified by its label.
- -k, --kpoints-mesh <kpoints_mesh>#
The number of points in the kpoint mesh along each basis vector and the offset. Example: -k 2 2 2 0 0 0. Specify 0.5 0.5 0.5 for the offset if you want to result in the equivalent Quantum ESPRESSO pw.x 1 1 1 shift.
- --phonopy <phonopy_code>#
The code to use for the phonopy executable.
- -o, --overrides <overrides>#
The filename or filepath containing the overrides, in YAML format.
- -D, --daemon#
Submit the process to the daemon instead of running it and waiting for it to finish.
- Default:
True