Raven.jl

Raven.jl: Small polaron mobility by hopping. (A work in progress.)

--- Glossary ----------------------------------------------------------------

a,b,c = lattice dims

N = number of mobile ions (Nions)

M = number of defects (Ndef); occ = -1 means defect

SITES = abc

steps = total attempted moves (N * sweeps)

sweeps = ceil(steps / N)

lagtime = τ used for MSD windows

pos = N×3 Int, ion coordinates (1-based, PBC)

occ = a×b×c Int, 0 empty, >0 ion id, -1 defect

disp = 3×N Int, cumulative displacement per ion

dr_log = (sweeps+1)×3×N Int, displacement snapshot by sweep

acc_log = (sweeps+1)×N Int, accepted hops per ion

Dtr/Dbulk = tracer / collective diffusion

Haven = Dtr / Dbulk

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