Hi,

I am referring to a paper on SiO2 where the authors mention the potential energy calculated after a few MD steps is -20.0937.The modified tersoff potential, SiO.tersoff potential has been used for creating the crystal with size (44.0*40.6*44.2) A^3.

Since SiO2 crystal has 2 lattice vectors of equal length and the 3rd vector of a different length, what are the individual lattice vectorlengths of the size in Angstroms mentioned above? This info was written vaguely in the paper.

I think the potential energy/SiO2 is not related to the size of the lattice vectors. But, for various lengths, I am getting a different potential energy. Is P.E. related to the size of the crystal? a fast reply would be helpful.

Regards,

Bharadwaj.

Hi,

I am referring to a paper on SiO2 where the authors mention the potential

energy calculated after a few MD steps is -20.0937.The modified tersoff

potential, SiO.tersoff potential has been used for creating the crystal with

size (44.0*40.6*44.2) A^3.

Since SiO2 crystal has 2 lattice vectors of equal length and the 3rd vector

of a different length, what are the individual lattice vectorlengths of the

size in Angstroms mentioned above? This info was written vaguely in the

paper.

I think the potential energy/SiO2 is not related to the size of the lattice

vectors

you are thinking wrong. often the lattice constant is determined

by fitting total energies at difference lattice constants to an

equation of state.

axel.

But, for various lengths, I am getting a different potential

energy. Is P.E. related to the size of the crystal?

Are you outputting the PE normalized by the number of atoms or not?

For a perfect crystal, PE/atom is a constant, independent of the size

or your system.

Steve