I am simulating a CuZr crystal and relaxed it in such a way that I could get a lattice parameter. I started with 3.8 and relaxed the box and arrive at 4.1695 lattice parameter.
Now when i run and minimize with original dimensions(0 to 28 in x direction)it gets over in a few steps . However if i just increase the x direction by a decimal fraction my minimization continues for full 10000 steps.
What seems to be happening I cant understand. Infact now i am not even sure which is a correct crystal and which is not.
Thanks for any help
the input file is as follows
boundary p p p
neighbor 2.0 bin
neigh_modify delay 10 every 1 check yes exclude none page 100000 one 2000
lattice fcc 4.1695 origin 0 0 0 orient x 1 1 0 orient y -1 1 0
region simbox block 0.0 28.1 -14 14 -20 20
create_box 2 simbox
create_atoms 2 box
set group all type 1
set group all type/fraction 2 0.5 486
pair_coeff * * CuZr_mm.eam.fs Cu Zr
thermo_style custom step temp etotal pe press vol lx ly lz
dump ans all custom 100 crystal.lammpstrj mass id type x y z
fix relax all box/relax iso 0.0
minimize 1.0e-6 1.0e-6 10000 10000