Dear all.
I am trying to fit Nb EAM potential in GULP using this script:
fit conp opti prt_eam
cell
3.3008 3.3008 3.3008 90 90 90
fractional
Nb 0.0 0.0 0.0
Nb 0.5 0.5 0.5
observables
energy -15.14
elastic 3
1 1 246.6
1 2 133.2
4 4 28.1
end
buckingham
Nb Nb 1.0 0.1 1.0 0.0 4.5 1 1 1
manybody
Nb Nb 4.5
eam_functional square_root
Nb 1.0 1
# sum of cubic splines
eam_density cubic
Nb 0.1 3.0 1 1
Nb 0.1 4.0 1 1
Although the flags for parameters of the density and embedding functions are set, GULP does not optimize them (also prt_eam does not print any densities on atoms). Can someone, please, tell me what I am missing?
Thanks,
Roman