Dear lammps users,
the combination of fix box/relax and minimization commands can minimize the energy of the system and give the lattice parameters. How can I minimize the forces on atoms as well as energy until reaching desired criteria for both energy and force?
Any comment would be appreciated.
Best regards,
Nima Pirouzmand
Dear lammps users,
the combination of fix box/relax and minimization commands can minimize
the energy of the system and give the lattice parameters. How can I
minimize the forces on atoms as well as energy until reaching desired
criteria for both energy and force?
please review the documentation for the minimize command and also study
some of the ample theoretical material on minimization methods. you should
have noted that there there are 4 (four!) parameters to control when
minimization stops and one of them is the force threshold (which may be
zero).
so it is not quite clear why you are asking exactly the question that you
are asking.
however, i would like to remind you, that minimizing algorithms may not
always be able continue when they cannot find a way that leads to lower
energy and/or minimizes forces, as systems may get trapped in local minima
or saddle points. LAMMPS will report what the cause of stopping the
minimization is. in some cases, the situation can be mitigated by
(slightly) randomizing positions and re-minimizing; having a reliably
exhaustive search for a global minimum in high-dimensional systems is a
rather complex issue.
axel.