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MoS2/react giving 'Multiple shortest images found for a vector' #121

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ExpHP opened this issue Jul 15, 2021 · 1 comment
Open

MoS2/react giving 'Multiple shortest images found for a vector' #121

ExpHP opened this issue Jul 15, 2021 · 1 comment

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@ExpHP
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ExpHP commented Jul 15, 2021

Multiple shortest images found for a vector in the force constants! This could mean that your supercell is not large enough
Lattice: Lattice { matrix: [[37.74281158030467, 0.0, 0.0], [-18.871405790152334, 32.68623363879334, 0.0], [0.0, 0.0, 16.150331148353676]], inverse: [[0.026495111469698508, 0.0, 0.0], [0.015296959739239575, 0.03059391947847915, 0.0], [0.0, 0.0, 0.06191823503891048]] }
                 | Vectors: [[9.435702895076169, -16.34311681939667, -6.150331148353676], [-9.435702895076165, 16.34311681939667, -6.150331148353676]]
                 | Force: [[0.1463739778609533, 0.1623450387351549, 0.002471237898721504], [0.16234503873515482, -0.04108592576973051, 0.00142676986605846], [0.0005489544799001378, 0.00031693901674321567, 0.04909904604951542]

Probably due to nondeterministic forces (might need to set a cutoff) but not sure yet

@ExpHP
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ExpHP commented Jul 15, 2021

Brandon's FORCE_SETS

https://gist.github.com/ExpHP/fbb28fd8c38e94a9a1f0c6af117d6429

Largest values are around 1e-1, not very large compared to most values around 1e-5. These don't look like rounding error.

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