I’d like to perform geometric optimization permitting the change of cell size.
It is written that fix box/relax command should be used but I don’t know whether it is given with minimize command or it is enough standalone.
I use minimize command and then fix box/relax command but it results in no change from initial box size and it seems that it didn’t operate correctly.
My input is as follows briefly.
2011/3/21 JhonY. I. <[email protected]...>:
I'd like to perform geometric optimization permitting the change of cell
size.
It is written that fix box/relax command should be used but I don't know
whether it is given with minimize command or it is enough standalone.
I use minimize command and then fix box/relax command but it results in no
change from initial box size and it seems that it didn't operate correctly.
the "minimize" command is very similar to "run"
if you want a "fix" to be active, you have to define it
_before_ you call minimize. order matters in a lammps input script.
axel.