aiida-muon

aiida-muon is allows to find candidate muon implantation sites and hyperfine field by DFT supercell relaxations and from further symmetry and kinetics analysis.

status stable

AiiDA >=2.0,<3

General information

Install pip install git+https://github.com/positivemuon/aiida-muon

Source code https://github.com/positivemuon/aiida-muon

Documentation No documentation provided by the package author.

Author(s) Muon group Parma

Python import import aiida_muon

Registry checks

All checks passed

Plugins provided

Workflows 1

Entry points

WorkChains and work functions aiida.workflows

muon.find_muon

class: aiida_muon.workflows.find_muon:FindMuonWorkChain

FindMuonWorkChain finds the candidate implantation site for a positive muon. It first performs DFT relaxation calculations for a set of initial muon sites. It then analyzes the results of these calculations and finds candidate muon sites. If there are magnetic inequivalent sites not initially, they are recalculated It further calculates the muon contact hyperfine field at these candidate sites.

Input	Required	Valid types	Description
`relax`	true	`Data`	Inputs for SCF calculations.
`ML_pre_relax`	false	`Bool`	To run ML pre-relaxation or not
`charge_supercell`	false	`Bool, NoneType`	To run charged supercell for positive muon or not (neutral supercell)
`gamma_pre_relax`	false	`Bool`	To run gamma pre-relaxation or not
`hubbard`	false	`Bool, NoneType`	To check and get Hubbard U value or not
`hubbard_dict`	false	`Dict, NoneType`	Dictionary of Hubbard U values
`impuritysupercellconv`	false	`Data`	the preprocess IsolatedImpurityWorkChain step, if needed.
`impuritysupercellconv_metadata`	false	`dict, NoneType`	Preferred metadata and scheduler options for impuritysupercellconv
`kpoints_distance`	false	`Float`	The minimum desired distance in 1/Å between k-points in reciprocal space.
`magmom`	false	`List, NoneType`	List of 3D magnetic moments in Bohr magneton of the corresponding input structure if magnetic
`metadata`	false
`mu_spacing`	false	`Float, NoneType`	Minimum distance in Angstrom between two starting muon positions generated on a grid.
`pp_code`	false	`Code, NoneType`	The pp.x code-computer for post processing only if magmom is supplied
`pp_metadata`	false	`dict, NoneType`	Preferred metadata and scheduler options for pp.x
`pseudo_family`	false	`Str, NoneType`	The label of the pseudo family
`pwscf`	false	`Data`	Inputs for final SCF calculation with the muon at the origin.
`qe_settings`	false	`Dict, NoneType`	Preferred settings for the calc, otherwise default is used
`sc_matrix`	false	`List, NoneType`	List of length 1 for supercell size
`skip_dft_relax`	false	`Bool`	To skip DFT relaxation or not
`spin_pol_dft`	false	`Bool, NoneType`	Spin-polarised DFT simulation or not
`structure`	false	`StructureData, HubbardStructureData, NoneType`	Input initial structure
`supercells_list`	false	`List, NoneType`	List of supercells to be used for the relaxation

Output	Required	Valid types	Description
`all_index_uuid`	true	`Dict`
`all_sites`	true	`Dict`
`unique_sites`	true	`Dict`	Unique sites after clustering
`unique_sites_dipolar`	false	`List`
`unique_sites_hyperfine`	false	`Dict`

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
404	The IsolatedImpurityWorkChain subprocesses failed
405	One of the PwRelaxWorkChain subprocesses failed
406	One of the PwBaseWorkChain subprocesses failed
407	One of the PPWorkChain subprocesses failed
407	No supercells available: try to decrease mu_spacing.