Hey there. Beginner here trying to run my first MD simulation (which is basically stabilizing a CdTe cell at 300 K). When I try this input:
#Intialization
units metal
dimension 3
boundary p p p
atom_style charge
#Atom Definition
read_data CdTe.lmpdat
replicate 1 1 1
mass 1 112.411
mass 2 127.6
group Cd type 1
group Te type 2
#Interatomic potentitial
pair_style bop
pair_coeff * * CdTe.bop 4.90 off Cd Te
communicate single cutoff 14.70
energy minimization
minimize 1.0e-4 1.0e-6 1000 10000
#MD300
fix mynve all nve
fix mylgv all langevin 300 300 0.1 1530917
timestep 0.005
run 1000
Output
dump dumpXYZ all xyz 20 CdTe.traj.xyz
I receive this:
ERROR: Number of element to type mappings does not match number of atom types (src/pair.cpp:824)
Last command: pair_coeff * * CdTe.bop 4.90 off Cd Te
I would deeply appreciate some assistance
I share a fragment of CdTe.lmpdat just in case
72 atoms
2 atom types
0.0 11.4874 xlo xhi
0.0 11.4874 ylo yhi
0.0 11.4874 zlo zhi
Atoms
1 1 2.0 0.0 0.0 0.0
2 2 -2.0 1.64106 1.64106 1.64106
3 1 2.0 0.0 3.28211 3.28211
4 1 2.0 3.28211 0.0 3.28211
5 1 2.0 3.28211 3.28211 0.0
6 2 -2.0 4.92317 4.92317 1.64106
7 2 -2.0 4.92317 1.64106 4.92317
8 2 -2.0 1.64106 4.92317 4.92317
9 1 2.0 3.28211 0.0 3.28211
10 1 2.0 0.0 0.0 6.56423
11 2 -2.0 1.64106 1.64106 8.20528
12 1 2.0 0.0 3.28211 9.84634
13 1 2.0 3.28211 0.0 9.84634