print single warning when some rho[i] exceeded rhomax of the current EAM potential

This commit is contained in:
Axel Kohlmeyer
2024-04-15 02:50:16 -04:00
parent a9b9f7f2c7
commit 3a94e4df2d
6 changed files with 80 additions and 7 deletions

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@ -140,6 +140,20 @@ The OpenKIM Project at
provides EAM potentials that can be used directly in LAMMPS with the
:doc:`kim command <kim_commands>` interface.
.. warning::
The EAM potential files tabulate the embedding energy as a function
of the local electron density :math:`\rho`. When atoms get too
close, this electron density may exceed the range for which the
embedding energy was tabulated for. For simplicity and to avoid
errors during equilibration of randomized geometries, LAMMPS will
assume a linearly increasing embedding energy for electron densities
beyond the maximum tabulated value. This usually means that the EAM
model is not a good model for the kind of system under investigation.
LAMMPS will print a single warning when this happens. It may be
harmless at the beginning of an equilibration but would be a big
concern for accuracy if it happens during production runs.
----------
For style *eam*, potential values are read from a file that is in the