The_Lambda_parameters notebook about pyrovskite HOT 3 CLOSED

Hi,

It seems there is no The_Lambda_parameters.ipynb notebook in the package. I tried the following codes, but it failed. Could you help check it? Thank you.

each_Lambda3, each_Lambda2, average_Lambda3, average_Lambda2 = opt.compute_lambda(return_type='both')
print(F"each_Lambda3:{each_Lambda3}")
print(F"each_Lambda2:{each_Lambda2}")
print(F"average_Lambda3:{average_Lambda3}")
print(F"average_Lambda2:{average_Lambda2}")

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Ah great point, thanks for letting me know it's not up here! I should be able to get it uploaded by the weekend.

In the meanwhile just in case you need it quickly, the overall idea is this:
Lambda3 describes diagonal B-cation displacements along all 3 directions of the octahedra.
Lambda2 describes the largest diagonal B-cation displacements along one of the three planes of the octahedra.

Then in terms of usage, if you use compute_lambda(..., return_type = 'octahedra_lambda') the returned signature will be:
octahedra_lambda3, octahedra_lambda2 where each of these is a np.ndarray containing the Lambda3, Lambda2 values for each individual octahedra.

compute_lambda(..., return_type = 'lambda') will do the same as above, but instead of np.ndarrays, it will simply return the average Lambda3, Lambda2 across all octahedra in the system.

And finally compute_lambda(..., return_type = 'both') returns both of the above with the return signature of:
each_Lambda3, each_Lambda2, average_Lambda3, average_Lambda2.

In terms of the parameters themselves for a more detailed description check out:
https://doi.org/10.1063/5.0159407

Hope this helps in the meantime, and thanks for bringing up that the notebook is currently missing!

from pyrovskite.

Hi, sorry for the delay but the notebook is up now!

Yes what you have there is correct, so if you have some Perovskite object perov, then you can do this:
oct_lambda_3_both, oct_lambda_2_both, lambda_3_both, lambda_2_both = perov.compute_lambda(return_type = 'both')

Then the first two would be the individual values by octahedra, and the final two would be the averaged ones.

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