Good Morning Lammps users!
I want to create an EAM table file for Iron. I have read the instructions on the documentations. According to them, the units are eV and Angstroms, for energy and distance, resp.
The electron density, I think, should be in (Angstroms)^(-3), but in the documentation we can read:
“I’m not sure of the units for drho - some measure of electron density.”
I any case, I have writen an EAM table. I have created a very trivial input file
units metal
atom_style atomic
lattice bcc 2.8665
region box block 0 7 0 7 0 7
create_box 1 box
create_atoms 1
pair_style eam
pair_coeff 1 1 feentmey2.eam
thermo 100
thermo_style custom step eng pe ke temp press
dump 1 all custom 100 dump.atom fx fy fz x y z
#dump 1 all xyz 100 dump.atom
fix 1 all nve
#fix 1 all npt 300.0 300.0 100.0 xyz 0.0 0.0 1000.0
run 10000
: but I do not get reasonable results (huge pressure)