Hello,
I’m trying to calculate the migration energy for an Al atom inside an Al lattice to familiarize myself with the neb command. I created a 5x5x5 Al lattice and removed one atom to create a vacancy, then I minimized the lattice to create “image 1”. I changed the coordinates of one of the atoms neighboring the vacancy to be that of the vacancy and minimized again to create “image 2”. I use the below script:
########################## ATOM DEFINITION ###############################
units metal
dimension 3
boundary p p p
atom_style atomic
atom_modify map array
############################### GEOMETRY DEFINITION ###############################
read_data img1.dat
############################### Potential ###############################
pair_style meam/c
pair_coeff * * library.meam Fe Al FeAl.meam Fe Al
timestep 0.01
group vacneigh id 151 152 156 171 249 251 252 253 256 269 271 273
fix 2 vacneigh neb 1.0
min_style quickmin
neb 0.0 0.05 100000 100000 1000 final img2.dat
I attached the data files in case it is needed. I removed atom number 250 and changed the coordinates of the neighbor 156.
Your help is appreciated. Thank you
ref.dat (76.3 KB)
img1full.dat (76.1 KB)
img2.dat (890 Bytes)
img2full.dat (76.2 KB)