Dear lammps users,

what procedure has to be followed to determine the lattice constant at high temp like 50/100K?

and

if i want to evaluate the force at high temp, since the atoms are vibrating, they show different values at different instant so, is i need to take the average of forces for a number of steps like 100, 200 or 500?

with best reagards

kiran

If you run NPT the system will equilibrate to a new volume (at high T)

which will let you infer the lattice constant. If you want to do

this via minimization, then I'll let Aidan answer. I think there

is a way to include the kinetic contribution in the pressure used

by fixed box relax to induce it to relax the system to the lattice

constant that includes the hi T effect. The fix box/relax page

talks a bit about this, but he is the expert.

Steve