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Zero LJ potential, where non-zero value expected #49
Description
This fails with an assertion error when checking the returned energy after evaluating the interatomic potential. I'm not sure what's going on, could be a wrongful screening.
using InteratomicPotentials
using Downloads
using AtomsIO
using Unitful
using UnitfulAtomic
Downloads.download("https://raw.githubusercontent.com/JuliaMolSim/DFTK.jl/904a6e291a7ebb1da76e690cc4ff665be73d8344/examples/Si.extxyz", "Si.extxyz")
system = load_system("Si.extxyz")
distance = norm(position(system, 1) - position(system, 2))
ε = 10.0u"eV"
σ = 0.25u"Å"
r_cutoff = 10u"Å"
lj = LennardJones(ε, σ, r_cutoff, [:Si, ])
@assert distance < r_cutoff
@assert atomic_symbol(system, 1) == :Si
@assert atomic_symbol(system, 2) == :Si
pe, f = energy_and_force(system, lj)
@assert !iszero(pe) # Fails here
@assert !iszero(f)
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