Hi,
I am trying to check cohesion energy to debug a simulation of copper. When I am using a lattice oriented in x 100, y 0 1 0, z 0 0 1, i am getting the right result of 3.539 eV/atom. But it seems, when I am orienting the lattice to x -2 1 1,y 1 1 1 and z 0 1 -1, I am getting results close to 3.51 eV/atom. I am trying to figure out the reason for this deviation, but still no luck. Seems like it depends upon the origin, which I am using 0.9,0.9,0.9.
Any help will be highly appreciated.
here is part of my code,
units metal
boundary p p p
atom_style atomic
lattice fcc 3.615
region ezazbox block 0 20.2 0 12.0 0 3
create_box 4 ezazbox
lattice fcc 3.615 orient x -2 1 1 orient y 1 1 1 orient z 0 1 -1 &
origin 0.9 0.9 0.9
timestep 0.01
minimize 1.0e-6 1.0e-6 10000 10000
min_style cg
Thanks in advance,
Tawhid