Dear,
when I use pair_style hybrid command, I find a incorrect command writing form
Incorrect form:
pair_style hybrid/overlay tersoff tersoff tersoff lj/cut 2.806
pair_coeff * * tersoff 1 SiC.tersoff C NULL NULL
pair_coeff * * tersoff 2 SiC.tersoff NULL Si NULL
pair_coeff 1 2 tersoff 3 SiC.tersoff C Si NULL
pair_coeff 1*3 3 lj/cut 1.0 2.5
ERROR: Incorrect args for pair coefficients (…/pair_tersoff.cpp:304)
Last command: pair_coeff 1 2 tersoff 3 SiC.tersoff C Si NULL
I mean, when I write the force field separately, one by one, the ERROR happens
Although I know the right form, I want to know the cause of the error.
Right form:
pair_style hybrid/overlay tersoff lj/cut 2.806
pair_coeff * * tersoff SiC.tersoff C Si NULL
pair_coeff 1*3 3 lj/cut 1.0 2.5
Best regards
Dear,
when I use pair_style hybrid command, I find a incorrect command writing form
Incorrect form:
pair_style hybrid/overlay tersoff tersoff tersoff lj/cut 2.806
pair_coeff * * tersoff 1 SiC.tersoff C NULL NULL
pair_coeff * * tersoff 2 SiC.tersoff NULL Si NULL
pair_coeff 1 2 tersoff 3 SiC.tersoff C Si NULL
pair_coeff 1*3 3 lj/cut 1.0 2.5
ERROR: Incorrect args for pair coefficients (../pair_tersoff.cpp:304)
Last command: pair_coeff 1 2 tersoff 3 SiC.tersoff C Si NULL
I mean, when I write the force field separately, one by one, the ERROR happens
Although I know the right form, I want to know the cause of the error.
tersoff is not a pair-wise additive potential, you cannot decompose it
into pair-wise contributions, and thus you *must* use "pair_coeff * *
".
Right form:
pair_style hybrid/overlay tersoff lj/cut 2.806
pair_coeff * * tersoff SiC.tersoff C Si NULL
pair_coeff 1*3 3 lj/cut 1.0 2.5
this should be using pair_style hybrid, and not hybrid/overlay
axel.