aiida-kkr
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User’s guide
Calculations
Workflows
Workfunctions
Tools
Developer guide
API documentation
aiida-kkr
User’s guide
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User’s guide
Calculations
Voronoi starting potential generator
Input structure node
Input parameter node
Submit calculation
Voronoi calculation with the
parent_KKR
input node
Voronoi calculation with the
potential_overwrite
input node
KKR calculation for bulk and interfaces
Start KKR calculation from voronoi parent
Continue KKR calculation from KKR parent calculation
Special run modes: host GF writeout (for KKRimp)
Special run modes: bandstructure
Special run modes: Jij extraction
KKR impurity calculation
Create impurity potential
Create and submit initial KKRimp calculation
Restart KKRimp calculation from KKRimp parent
Impurity DOS
KKR calculation importer
Example scripts
Full example Voronoi-KKR-KKRimp
KKRimp DOS (starting from converged parent KKRimp calculation)
KKR bandstructure
Workflows
Density of states
Example Usage
Bandstructure
Access To Data:
Generate KKR start potential
Example Usage
KKR scf cycle
Example Usage
KKR flex (GF calculation)
Example Usage
Exchange coupling constants
KKR impurity self consistency
Example Usage
KKR impurity workflow
Example Usage
KKR impurity density of states
Example Usage
Equation of states
Check KKR parameter convergence
Find magnetic ground state
Workfunctions
update_params_wf
neworder_potential_wf
prepare_VCA_structure_wf
prepare_2Dcalc_wf
Tools
Plotting tools
Examples
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