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Support minimize_energy! for systems with vacancies #283

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kbarros opened this issue Jul 1, 2024 · 1 comment
Open

Support minimize_energy! for systems with vacancies #283

kbarros opened this issue Jul 1, 2024 · 1 comment

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@kbarros
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kbarros commented Jul 1, 2024

Minimal reproducer:

using Sunny

latvecs = lattice_vectors(1, 1, 10, 90, 90, 90)
cryst = Crystal(latvecs, [[0,0,0]])
sys = System(cryst, (10,10,1), [SpinInfo(1, S=1, g=2)], :dipole; seed=1)
sys2 = to_inhomogeneous(sys)

set_vacancy_at!(sys2, (1,1,1,1))
minimize_energy!(sys2) # AssertionError: n' * n ≈ 1

Bug reported by Lázaro Cabán Cabrera.

@kbarros
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kbarros commented Jul 15, 2024

@ddahlbom proposed the workaround:

sys.κs[site] = 0.001

which can be used in place of set_vacancy_at!(sys, site).

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