Dear LAMMPS Users,
I encountered a problem while trying to use pair_write command with an eam/alloy potential.
pair_style hybrid eam/alloy table spline 100000 zbl 1.0 4.0
pair_coeff * * eam/alloy Be_Agrawal.eam.alloy Be NULL
pair_coeff 1 2 table DBe.potential-table DFT_DBE
pair_coeff 2 2 zbl 1.0 1.0
pair_write 1 1 100 r 1.0 6.0 table.txt metal
WARNING: EAM pair style. Table will not include embedding term (src/pair.cpp:1859)
ERROR: EAM embedding data required for this calculation is missing (src/MANYBODY/pair_eam.cpp:815)
The MANYBODY package is installed. Pair_write works fine for table and zbl potentials. Platform is Windows
Any help would be appreciated.
The error message already explains the problem. You can only tabulate pair-wise additive potentials but EAM is not such a potential.
Do you mean that I misunderstood this part on the pair_write page: “For EAM potentials, the pair_write command only tabulates the pairwise portion of the potential, not the embedding portion.” and no part of this potential can be tabulated with pair_write?
This comment is obsolete. There is no value in only tabulating the pairwise additive term.
This comment was added because a long time ago there was no clean way to detect this situation and pair_write would just silently write out only part of the potential. That is because the pair_write command uses an internal functionality that is also used otherwise for different purposes. This functionality had been extended to correctly support one of the two uses, but it was (and still is) not possible for pair_write.
We will remove that comment from the documentation.