OCPNEB surface facet index mismatch

[jungsdao]

What would you like to report?

Hello, thank you for relaseaing OCPNEB database.
While I was looking at some of trajectory, I realized that facet indices in filenames are not matching with the slab when I generate from OCP interface.
One example can be following.

bulk = Bulk(bulk_id_from_db=9217, bulk_db_path=BULK_PKL_PATH)
slabs = Slab.from_bulk_get_specific_millers(bulk = bulk, specific_millers=(2,1,1))

which gives

But when I open transfer_id_331_9217_6_211-2_neb1.0.traj
Slab looks like

And this actually matches with

bulk = Bulk(bulk_id_from_db=9217, bulk_db_path=BULK_PKL_PATH)
slabs = Slab.from_bulk_get_specific_millers(bulk = bulk, specific_millers=(2,1,0))

I think it could be confusing to follow current filenames to construct the same slab as in the database.

[mshuaibii]

Just to be sure - did you index the corresponding shift? transfer_id_331_9217_6_211-2_neb1.0.traj should be:

bulk = Bulk(bulk_id_from_db=9217, bulk_db_path=BULK_PKL_PATH)
slabs = Slab.from_bulk_get_specific_millers(bulk = bulk, specific_millers=(2,1,1))
slab = slabs[2]

[jungsdao]

Hi thanks for the answer.
I think It's not the problem of shift.
The slabs I get from following have completely different cell dimensions.
slabs = Slab.from_bulk_get_specific_millers(bulk = bulk, specific_millers=(2,1,1))
You can try on this specific example.

[mshuaibii]

Hmm I do see what you mean, I was able to reproduce this on my end. The way the naming was done was straightforward so I do think it could be a version issue with the underlying generation code. We'll look into it and see if we can find what combination reproduces the old data.