[lammps-users] About using tersoff potential

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1

Dear all,

I want to do a simulation containing two types atoms, as silicon (type 1) and carbon (type 2), (not SiC). I utilize the tersoff potential to describe the atomic interactions as follows:

pair_style tersoff
pair_coeff * * Si.tersoff Si NULL
pair_coeff * * C.tersoff NULL C
pair_coeff 1 2 SiC.tersoff Si C

But it encounter problem to run it successfully. How can I deal with it? Many thanks for any advice.

Best regards,
Damien
2008-05-16

2

Damien,

Only a single pair_coeff command can be used with the Tersoff
potential i.e. only a single .tersoff file can be used. If you wish to
use the parameters from Si.tersoff and C.tersoff for the Si-Si-Si and
C-C-C interactions respectively, you can replace the parameters for
the first two entries in SiC.tersoff with those that you want.

Zhun-Yong Ong

3

You want just

pair_coeff * * SiC.tersoff Si C

See the doc page.

Steve