LAMMPS以下为输入文件
units metal
dimension 3
boundary p
atom_style full
Variables for easy adjustments
variable T equal 300.0
variable p equal 1.0
System setup
read_data MoSe2.data # Read data file for MoSe2
#read_data H2.data # Read data file for the adsorbate (H)
group MoSe2 type 1 2 # Define MoSe2 group
group adsorbate type 3 # Define adsorbate group
Interatomic potentials
pair_style hybrid/overlay tersoff lj/cut 8.0
pair_coeff * * tersoff MoSe.tersoff Mo Se
pair_coeff 1 3 lj/cut 0.00376 3.127
pair_coeff 2 3 lj/cut 0.00376 3.127
Settings for simulations
compute pe_MoSe2 MoSe2 pe/atom
compute pe_adsorbate adsorbate pe/atom
compute pe_system all pe/atom
thermo_style custom step temp pe c_pe_MoSe2 c_pe_adsorbate c_pe_system
thermo 100
Minimization
minimize 1e-4 1e-6 1000 10000
Run a short NPT simulation
reset_timestep 0
timestep 1.0
fix 1 all npt temp ${T} ${T} 100.0 iso ${p} ${p} 1000
run 1000
Energy calculations
variable E_MoSe2 equal c_pe_MoSe2
variable E_adsorbate equal c_pe_adsorbate
variable E_system equal c_pe_system
variable E_adsorption equal ${E_system} - ${E_MoSe2} - ${E_adsorbate}
print "Adsorption energy (eV): ${E_adsorption}"
Output data
dump 1 all custom 100 dump.custom id type x y z q
出现错误ERROR: Incorrect args for pair coefficients (../pair.cpp:813)
Last command: pair_coeff * * tersoff MoSe.tersoff Mo Se
请问是什么原因该如何解决
