31 lines
837 B
Modula-2
31 lines
837 B
Modula-2
# monolayer MoS2
|
|
units metal
|
|
boundary p p f
|
|
processors * * 1
|
|
|
|
atom_style atomic
|
|
read_data single_layer_MoS2.data
|
|
|
|
mass * 32.065 # mass of sulphur atom , uint: a.u.=1.66X10^(-27)kg
|
|
mass 1 95.94 # mass of molebdenum atom , uint: a.u.=1.66X10^(-27)kg
|
|
|
|
########################## Define potentials ################################
|
|
pair_style sw/mod maxdelcs 0.25 0.35
|
|
pair_coeff * * tmd.sw.mod Mo S S
|
|
#########################################################################
|
|
|
|
### Simulation settings ####
|
|
timestep 0.001
|
|
velocity all create 300.0 12345
|
|
|
|
############################
|
|
|
|
# Output
|
|
thermo 500
|
|
thermo_style custom step etotal pe ke temp
|
|
thermo_modify lost warn
|
|
|
|
###### Run molecular dynamics ######
|
|
fix thermostat all nve
|
|
run 5000
|