Lattice Parameter

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1

Hello,

I have created a lattice structure outside of lammps in another program of 1000 atoms of copper in a FCC 111 pattern using the lattice parameter for copper (Assuming parameter program used was for 300K)

How would I go about getting the lattice parameter for 400K by using Lammps?

The unscaled atom positions are between 0 to ~30 in all directions (X,Y,Z)

I noticed some answers on the similar topic said to use Lx, Ly, Lz but these values are the value of the boundary box which I have made much larger than the atom positions (-100 to 100 in all directions) so I do not need to deal with any periodic boundary conditions. The values print out at about 200 always.

-Thanks for any help.

2

How would I go about getting the lattice parameter for 400K by using Lammps?

You could run NPT and let the box expand to what it wants to be for 400K.
Or you could look up the thermal expansion coeff of Cu, and estimate
what it would be.

Steve