robinzyb / ectoolkits Goto Github PK

as we mentioned: here are some listed enhancements,

Atom Density Analysis

inp: surf_1, surf_2 identify, what kind of surface index should be placed there? element-O or element-metal in MO or both? maybe the very outside terminals? i guess.

construct slab structure

now, we have RutIeType to create slab within (110) facet.

1. RutileType method (100), (111) is needed
2. More cell type is supposed to be considered, also with magnetic primitive

BandAlign

1. now bandalign will collect a list of Cp2kCube in cp2kdata. Parsing those Cp2kCube still costs time. maybe it should have some interface to "append" parsed Cp2kCube object, for continous potential convergence check.
2. l1, l2 might be hard to determined for a non-experience users, any possible method to automatically determine it in a standard slab model?