Comments (2)
I don't have much free time these days. I can tell you how to do it though.
To perform the simulation with a different zone axis, you must create a Crystal
object (from the crystals
library) which has it's z-axis pointed in a different direction. For example, the graphite crystal:
from crystals import Crystal
graphite = Crystal.from_database('C')
has its c-axis pointed in the z-direction. If you wanted the 100 zone axis, you would need to create a Crystal
with the same atoms, but with the lattice arranged in a different way. You can read the crystals
documentation to learn how to do this.
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I was playing around with the repo and came across the same issue.
I ended up creating a new crystal with shuffled lattice vectors:
lat_vec = crystal.lattice_vectors
new_positions = [1, 0, 2]
lat_vec_shuff = tuple(lat_vec[i] for i in new_positions)
crys_shuffle = Crystal(crystal.atoms, lat_vec_shuff)
from scikit-ued.
Related Issues (10)
- Slow import HOT 1
- The repo is too large HOT 6
- silent relicensing to a viral license is not good HOT 2
- where are the tutorials data sets? HOT 3
- First stage dual tree filters HOT 5
- Mention baseline_dt() supports 2D data in the DOC HOT 3
- baseline_dt doesn't work well for data with high spot and noisy background HOT 5
- autocenter() fails with some SAED pattern HOT 2
- powdersim reciprocal lattice vector normalization issue HOT 2
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