aiida-kkr
0.1
User’s guide
Calculations
Workflows
Modules provided with aiida-kkr (API reference)
aiida-kkr
Docs
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User’s guide
User’s guide
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Calculations
Voronoi starting potential generator
Create an aiida structure
Create KKR parameter set
Get Voronoi code
Create calculation
Submit calculation and retrieve results
KKR calculation for bulk and interfaces
Update KKR parameter set
Get code and reate calculation
Submit calculation and retrieve results
KKR calculation importer
Get remote code and set remote working directory
Set file names
Submit KKR importer calculation and retrieve results
KKR impurity calculation
Create impurity cluster
Writeout host Green function with KKRcode
Create impurity starting potential
Set input parameter for KKRimp
Submit impurity calculation and retrieve results
Workflows
What we want to achieve
Step 1
Step 2
The final result