Hello,
I am trying to perform annealing of a composite made of amorphous silica and crystalline silicon using shik/wolf and Stillinger-Weber potential, respectively. The former is a user-defined potential added to the LAMMPS src directory and rebuilt. I am using the 20 Nov 2019 version of LAMMPS.
IT RUNS PERFECTLY FINE when I use the shik potential to create the amorphous silica. However, when I invoke the hybrid command to create a composite, I get the error that All pair coefficients are not set. Please take a look at that specific part of the code.
units metal
atom_style charge
timestep 0.001
lattice custom 5.43 &
a1 0.9095 0.0000 0.0000 &
a2 -0.4547 0.7876 0.0000 &
a3 0.0000 0.0000 1.0000 &
basis 0.4697 0.0000 0.0000 &
basis 0.0000 0.4697 0.6667 &
basis 0.5303 0.5303 0.3333 &
basis 0.4135 0.2669 0.1191 &
basis 0.2669 0.4135 0.5475 &
basis 0.7331 0.1466 0.7857 &
basis 0.5865 0.8534 0.2142 &
basis 0.8534 0.5865 0.4524 &
basis 0.1466 0.7331 0.8809
region simbox block 0 10 0 5 0 10 units lattice
#Type 1—>Oxygen Type -2—>Silicon
create_box 3 simbox
create_atoms 1 box basis 1 2 basis 2 2 basis 3 2 &
basis 4 1 basis 5 1 basis 6 1 &
basis 7 1 basis 8 1 basis 9 1
group gO type 1 1
group gSi type 2 2
set group gO charge -1.3920
set group gSi charge +2.7840
pair_style hybrid shik/wolf 8.0 10.0 sw
pair_coeff * * sw Si.sw NULL NULL Si
pair_style shik/wolf 8.0 10.0
pair_coeff 1 1 1120.528996 2.892741833 26.13207696 16800.0 0.2 0.2 #O-O
pair_coeff 1 2 23107.84764 5.097856735 139.6947857 66.0 0.2 0.2 #O-Si
pair_coeff 2 2 2797.979165 4.407320018 0.0 3423204 0.2 0.2 #Si-Si
pair_coeff 1 3 23107.84764 5.097856735 139.6947857 66.0 0.2 0.2 #O-Si(3)
pair_coeff 2 3 2797.979165 4.407320018 0.0 3423204 0.2 0.2 #Si(2)-Si(3)
What must be going wrong in this assignment?
Thanks in advance,
Kiran Raj K.