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