Structure optimization

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1

Dear lammps users,

I would like to perform a structure optimization with a given hexagonal lattice and potential function and then measure the resulting lattice parameters. I suppose I should use the minimize command. I have seen input script examples using fix box/relax or fix nve in combination with minimize.
Could someone advise on a relevant procedure?
Thank you all.

2

Dear lammps users,

I would like to perform a structure optimization with a given hexagonal
lattice and potential function and then measure the resulting lattice
parameters. I suppose I should use the minimize command. I have seen
input script examples using fix box/relax or fix nve in combination with
minimize.

you cannot use fix nve with minimize. that doesn't make sense. the
documentation for each command describes what the command does. what
is the proper protocol for doing a research is more a question of the
science than of the software you want to use. it would be better you
first research what are possible approaches and what their benefits
and problems are. then you can compare with which features are
available in LAMMPS and start putting a workflow together.

Could someone advise on a relevant procedure?

have you talked to your adviser about this? it is in the job
description to advise you on your work.

axel.

3

There is also an examples/ELASTIC dir with an example system.

Steve

4

Actually I mentioned nve because many of the examples of minimize command I could find were preceded by nve runs.

Thanks for the answer.