Dear all,

I have three questions. Any ideas would be appreciated.

1)

We can compute the temperature in a group or in a region. Why couldn't we

compute the pe/atom or ke/atom for region as same as computing the

temperature.

2)

I want to simulate a silicon cube with periodic boundary conditions. I

want to use

Tersoff potential function.

Here is the input script. Is that right?

..

..

boundary p p p

...

lattice diamond 1

...

region box block -1 1 -1 1 -1 1 units box

...

...

newton on

pair_style tersoff

pair_coeff * * ../../../potentials/Si.tersoff Si Si Si

...

3)

In many books and papers the coefficients for Tersoff potential are not as

same as that in the LAMMPS. For example the non-dimensional paramter "n"

is 0.7 in them but in the LAMMPS is 21.97.

I don't understand this difference. Would you please help me?

Ali Rajabpour