Dear all,
I have an error message when using two different tersoff files.
Combine eam , tersoff and remaining are coupled with LJ interactions.
I wrote the script :
…
group Fe type 1
group Mo type 2
group Cr type 3
group Y type 4
group C type 5
group B type 6
group Si type 7
…
pair_style hybrid/overlay tersoff eam/alloy lj/cut 8.0
pair_coeff * * tersoff Si.tersoff NULL NULL NULL NULL NULL NULL Si
pair_coeff * * tersoff BNC.tersoff NULL NULL NULL NULL C B NULL
pair_coeff * * eam/alloy FeMoCr.set Fe Mo Cr NULL NULL NULL NULL
pair_coeff 1 4 lj/cut 0.3970 2.6955 # Fe-Y
pair_coeff 1 5 lj/cut 0.1127 2.8605 # Fe-C
pair_coeff 1 6 lj/cut 1.2574 1.8355 # Fe-B
pair_coeff 1 7 lj/cut 0.0960 3.0735 # Fe-Si
pair_coeff 2 4 lj/cut 0.5006 2.8105 # Mo-Y
pair_coeff 2 5 lj/cut 0.1421 2.9755 # Mo-C
pair_coeff 2 6 lj/cut 1.5856 1.9505 # Mo-B
pair_coeff 2 7 lj/cut 0.1211 3.1885 # Mo-Si
pair_coeff 3 4 lj/cut 0.3874 2.7030 # Cr-Y
pair_coeff 3 5 lj/cut 0.1100 2.8680 # Cr-C
pair_coeff 3 6 lj/cut 1.2272 1.8430 # Cr-B
pair_coeff 3 7 lj/cut 0.0937 3.0810 # Cr-Si
pair_coeff 4 4 lj/cut 0.2990 3.0700 # Y-Y
pair_coeff 4 5 lj/cut 0.0849 3.2350 # Y-B
pair_coeff 4 6 lj/cut 0.9471 2.2100 # Y-C
pair_coeff 4 7 lj/cut 0.0723 3.4480 # Y-Si
pair_coeff 5 7 lj/cut 0.0205 3.6130 # C-Si
pair_coeff 6 7 lj/cut 0.2291 2.5880 # B-Si
I got the following error message:
All pair_coeff are not set (…/pair-tersoff.cpp:362)
I understand there is an error in writing pair_coeff of tersoff potential ??
If I remove the Si tersoff pair_coeff and I replace it by a LJ 7 7 pair_coeff command for Si-Si interaction instead, the program is running.
Is there conflict in hybrid/overlay of 2 tersoff pair_coeff command ?
Could you help ? Thanks a lot
Regards
Pascal