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BPD – DL_POLY Test Case 33
998 NaCl ions rocksalt crystal + 2 vacancies
•  Overall neutral system
•  Ions `hop’ into vacancies
•  Escapes from PE basin unknown (a
priori)
•  Use BPD to find them!
•  Use NEB to find activation energy
•  Extrapolate hopping time for zero
bias
•  Put results into KMC simulation
EVENTS file extract:
Event
nΔt
TRA
4500
TRA 399300
TRA 466500
Basins Nt
ΔE
Time(ps)
0
1
1 6.74301E-01 4.39500E+00
1
2
1 1.11127E+00 3.99185E+02
2
3
1 6.57466E-01 4.66495E+02
Extrap.(ps)
7.34793E+03
6.45155E+05
7.53837E+05