Hello everyone,
A two-layers boron nitride is constructed by lattice command shown as follows:
Tersoff is used for the B/N interaction in the first layer, the B/N interaction in the second layer also employs tersoff. The interaction between first layer and second layer is lj potential. Pair_coeff is shown as follows:
But the result indicates that my input script is wrong. Athough I believe all pair coeffs has been set. It really confused me a long time.
Did anyone meet the same question as me? Thanks a lot.
pair_style hybrid/overlay lj/cut 12 tersoff
pair_coeff * * tersoff BNL.tersoff B N NULL NULL
…followed by:
pair_style tersoff
pair_coeff * * tersoff BNL.tersoff B N
These two commands would likely overwrite (invalidate) your previous commands. What happens when you remove these last two commands?
the second “pair_style” command wipes out the first. if you want two different groups of tersoff potentials, you need to specify tersoff twice in the pair_style hybrid line. and you want pair style hybrid, not hybrid/overlay.
there is an example for this scenario in the pair style hybrid docs, as you need to change the pair_coeff syntax if you specify a substyle multiple times in the pair style hybrid command.
axel.