pair_style rebo and tersoff, ERROR: All pair coeffs are not set

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1

Hi, I am modeling the single layer BN on top of four layers of graphene(the bottom layer is fixed). I think I have set all the interaction between atoms. However, there is still “ERROR: All pair coeffs are not set” .Please see the following input file. Could anyone tell me what’s wrong? Thanks very much!

Pzhe

#Hybrid Potentials

pair_style hybrid rebo tersoff lj/cut 10.0
pair_coeff 1 1 none # rigid bottom
#pair_coeff * * rebo CH.airebo C NULL NULL NULL NULL NULL
pair_coeff * * rebo CH.airebo NULL C NULL NULL NULL NULL #atom type 2 for carbon
pair_coeff * * rebo CH.airebo NULL NULL C NULL NULL NULL #atom type 3 for carbon
pair_coeff * * rebo CH.airebo NULL NULL NULL C NULL NULL #atom type 4 for carbon

pair_coeff * * tersoff BN.tersoff NULL NULL NULL NULL N B #atom type 5 for N, 6 for B

pair_coeff 1 2 lj/cut 0.00284 3.4 #C-C
pair_coeff 1 3 lj/cut 0.00284 3.4 #C-C
pair_coeff 1 4 lj/cut 0.00284 3.4 #C-C
pair_coeff 1 5 lj/cut 0.004068 3.367 #N-C
pair_coeff 1 6 lj/cut 0.003311 3.411 #B-C

pair_coeff 2 3 lj/cut 0.00284 3.4 #C-C
pair_coeff 2 4 lj/cut 0.00284 3.4 #C-C
pair_coeff 2 5 lj/cut 0.004068 3.367 #N-C
pair_coeff 2 6 lj/cut 0.003311 3.411 #B-C

pair_coeff 3 4 lj/cut 0.00284 3.4 #C-C
pair_coeff 3 5 lj/cut 0.004068 3.367 #N-C
pair_coeff 3 6 lj/cut 0.003311 3.411 #B-C

pair_coeff 4 5 lj/cut 0.004068 3.367 #N-C
pair_coeff 4 6 lj/cut 0.003311 3.411 #B-C

2

You have to use pair_style hybrid/overlay in your script if you want to assign two or more pair style to the same pair of atoms.

Best regards,

Paolo Restuccia, Ph.D. student
Università degli studi di Modena e Reggio Emilia
via Campi, 213/A 41125 Modena, Italy
phone: +39 059 2055283 | e-mail: paolo.restuccia@…3753…

3

Hi, I am modeling the single layer BN on top of four layers of graphene(the
bottom layer is fixed). I think I have set all the interaction between
atoms. However, there is still "ERROR: All pair coeffs are not set" .Please
see the following input file. Could anyone tell me what's wrong? Thanks very
much!

yes. your multiple "rebo" lines overwrite each other. if you want to
use rebo multiple times you have to use it like this:

pair_style hybrid rebo rebo rebo tersoff lj/cut 10.0
pair_coeff 1 1 none # rigid bottom
#pair_coeff * * rebo CH.airebo C NULL NULL NULL NULL NULL
pair_coeff * * rebo 1 CH.airebo NULL C NULL NULL NULL
NULL #atom type 2 for carbon
pair_coeff * * rebo 2 CH.airebo NULL NULL C NULL NULL
NULL #atom type 3 for carbon
pair_coeff * * rebo 3 CH.airebo NULL NULL NULL C NULL
NULL #atom type 4 for carbon
pair_coeff * * tersoff BN.tersoff NULL NULL NULL NULL N
B #atom type 5 for N, 6 for B

axel.