[lammps-users] Lattice constant at different temperatures

If i am not wrong minimize command is good at 0k and not for temperatures > 0k.
If yes, then how can the lattice constant obtained “using minimize and fix box/relax command” is temperature dependent?

You are correct about 0K for minimize, but if
you read the IMPORTANT NOTEs part of the fix box/relax
command, it tells you that you can use non-zero
velocities and you effectively get a pressure
that includes the kinetic component. So this may
be what you want for a lattice constant calculation.

I would email Aidan (athomps at sandia.gov) who has
done many of these kinds of calculations.