Meaning of optimisation parameters after specifying which sublattice

[angus-gentles]

When on has 2 sublattices and only would like to specify one, initially I used the first format below. As such the 2nd shell parameters. In the second I specify only one sublattice. As only on of the lattices is being optimised for, I presume that all neigbours it calculates for now are those on its lattice, and the calculations should now be somewhat identical beyond shell weights. Am I right?

structure:
supercell: [2, 2, 2]
...
shell_weights:
1: 0.0
2: 1.0
3: 0.0
4: 0.5
composition:
Ga:
Ga: 32
In:
Ga: 0
As:
As: 8
Sb:
As: 24

structure:
supercell: [2, 2, 2]
...
which: As
shell_weights:
1: 1.0
2: 0.5
composition:
As:
As: 8
Sb:
As: 24

[dgehringer]

Hi @angus-gentles

The which parameter more or less cuts out the sublattice and therefore all other sites are completely ignored. Otherwise the (without the which parameter) all sites are considered. You would notice that in a change of the SRO array shape.

I do agree that this feature (working with multiple szblattices) might be slightly confusing. The reason is simple. One could easily emulate the which parameter by a simple pre and post processing step

In the upcoming version working with multiple sublattices will work slightly different but in any case more powerful (optimize multiple sublattices individually in one run) and more importantly more consistent . Therefore, the which parameter wont be available

Let me know if you have further questions.