Long-range should be be properly symmetric now #98
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Some results for GaN and BZS: GaN before:
GaN after:
BZS before:
BZS after:
Comparison phonopy for BZS:
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flokno
approved these changes
Dec 11, 2024
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Difference is how constraints on the second order IFCs are created. I start by calculating how much the dipole-dipole long-range model deviate from proper symmetry, and I set the constraints to exactly cancel that.
Side effect is that I had to figure out how to calculate the elastic constant contribution from the dipole-dipole interactions. Not sure if useful for anything but doesn't hurt.
There is no chance whatsoever that this can break something, except for the off chance that it breaks everything.