[lammps-users] how to define the tersoff potential of SIO2

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1

hi :

i wrote a tersoff potential file for SIO2 in the same format as SiC,(two elements and 8 items ),and in the file i define
units metal
atom_style atomic
boundary p p p
read_data data.4500
timestep 0.001
pair_style tersoff
pair_coeff * * SiO22.tersoff O Si
However,after i minimize the systerm and see the dump file in vmd,all atoms are white ,and as long as i run the systerm for some time,the systerm collapse,i think it’s probably the potential problerm. i try to wrote three elements(O Si O)in the potential file ,but failed .could someone can help me? thank you very much.

2

There are several tersoff files in the potentials dir for binary systems.
And the instructions on the tersoff doc page (pair_tersoff.html) are
very detailed, as to the format of the file. SiO2 is not a system
with 3 elements, there are only 2: Si and O. Thus your potential
file should only have 2 elements, like the other binary ones that
are there.

Steve