Hi all,
I am computing the graphene nano-ribbon with triangle shape.
I found that it can’t run even minimize.
In the former computation, I only computed the traditional grahene-nano-ribbon with the same width. It works well. The following is my input script and dat.file
tri_graphene nano-ribbon
units metal
dimension 3
boundary s s p
atom_style atomic
#create geometry
read_data read.dat
neighbor 3.0 bin
neigh_modify delay 0
pair_style airebo 3.0 0 0
pair_coeff * * CH.airebo C C C
#restrained in 2d force
fix 2d all enforce2d
#minimize the system
thermo 10
dump 1 all xyz 10 gnr.xyz
minimize 1.0e-8 1.0e-8 100000 100000
Thanks!
I am computing the properties of graphene which is a 2D material. It, lammps, works
well to deal with the regular shapes, like square, rectangle. But there are some problems
when I handle the triangle and pie shapes, which have unequal width.
The results of lammps of the 2D-triangle-model are as following:
Step Temp E_pair E_mol TotEng Press Volume
0 0 inf 0 inf nan 3653.6999
1 0 inf 0 inf nan 3653.6999
I don’t know am I describe my question clearly.
2009/10/23 Steve Plimpton <[email protected]>
If you're getting infinite energy on timestep 0 (for either dynamics or
minimization) then there is something wrong with your input geometry
or potential parameters.
Steve
See if coordinates of two atoms are same.