equilibratin graphene sheet

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1

Dear Lammps Users

i am trying to equilibrate monolayer graphene, here is my input file:

units real
dimension 3
boundary p p p
atom_style charge

ffield (25.2 KB)

g.data (25.8 KB)

in.C (1.5 KB)

2

Dear Lammps Users

i am trying to equilibrate monolayer graphene, here is my input file:

units real
dimension 3
boundary p p p
atom_style charge
######################################
read_data g.data
######################################
#FORCE FIELDS

pair_style reax/c NULL
pair_coeff * * ffield.reax C

fix eem all qeq/reax 100 0.0 10.0 1.0e-6 reax/c

fix qeq frequency is best set to 1.

######################################
neighbor 2 bin
neigh_modify every 1 delay 0 check yes
######################################
thermo 100
thermo_style custom step temp pe press atoms
timestep 1 #fs

Timestep may be too big.

Ray

3

Dear Ray
thanks for your reply, i changed timestep to 0.1fs but results are same.

4

Thermal vibration leading to non-planar graphene is normal.

Ray