Comments (3)
Can you provide more details?
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I figured out the solution, if I provided more than 3 paths of deformed geometry, the code will crash and show errors related to memory issues.
Is band_index of ψ_i either the VBM index or CBM index for initial geometry (the relaxed vacancy in either state)?
and in W_if calculation
what do you mean with : # # Central finite difference
diff = [1/12 -2/3 0 2/3 -1/12] * overlap / ΔQ?
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- Usually, yes. See this paper for more details.
- Those are the finite difference coefficients. See more here.
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