Calculations

Some intro…

Prerequisite: aiida knowledge, KKR knowledge, installation of KKRcode, Voronoi, aiida-kkr, code, computer setup output of verdi calculation plugins should contain:

$ verdi calculation plugins
* kkr.kkr
* kkr.kkrimp
* kkr.kkrimporter
* kkr.voro

In the following first set up calculation creating shapefunctions and starting potential in voronoi calculation. Example: bulk Cu

Voronoi starting potential generator

kkr.voro

Create an aiida structure

Create KKR parameter set

Get Voronoi code

Create calculation

Submit calculation and retrieve results

KKR calculation for bulk and interfaces

kkr.kkr

Update KKR parameter set

Get code and reate calculation

Submit calculation and retrieve results

KKR calculation importer

kkr.kkrimporter

Get remote code and set remote working directory

Set file names

Submit KKR importer calculation and retrieve results

KKR impurity calculation

kkr.kkrimp

Create impurity cluster

Writeout host Green function with KKRcode

Create impurity starting potential

Set input parameter for KKRimp

Submit impurity calculation and retrieve results