Dear sir,
I’m a user of lammps software. I find that there is a little difference in the example files(elastic and elastic_T). There have energy minimization instruction by min_style cg in the example of elastic, but there haven’t energy minimization instruction in the example of elastic_T. I wonder if it is necessary to add the energy minimization instruction to elastic_T and where it should be added , especially when some atoms are added or deleted in geometric modeling. I wish I can get your help. Thanks for you help.
Dear sir,
I'm a user of lammps software. I find that there is a little difference in the example files(elastic and elastic_T). There have energy minimization instruction by min_style cg in the example of elastic, but there haven't energy minimization instruction in the example of elastic_T.
minimization will bring back your system to 0K. that is hardly
desirable when trying to determine the elastic constants at finite
temperature.
I wonder if it is necessary to add the energy minimization instruction to elastic_T and where it should be added , especially when some atoms are added or deleted in geometric modeling. I wish I can get your help. Thanks for you help.
as reasoned above, adding minimizations would be counterproductive.
however, it should also be understood, that you should start from a
properly equilibrated geometry. including the equilibration into this
procedure would be a massive waste of CPU time, as it would have to be
needlessly repeated.
axel.