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