Hi,
I would like to use QeQ with EAM potential. When I run simulations with QeQ (fix REAX all qeq/reax 1 0.0 10.0 1e-6 param.qeq ) and without, results show absolutely no difference on the dynamics of atoms, though I get some charge distribution. The question is if the charge distribution is somehow accounted by the potential? If not, is there any way to do that? I found a paper where authors claim that they succeeded at that. (DOI: 10.1007/s00894-014-2111-1)
Thank you.
units metal
boundary f f f
atom_style charge
read_data strcuture.data
group CuGroup type 1
pair_style eam
pair_coeff * * Cu_u3.eam
mass 1 63.550000
neighbor 0.3 bin
neigh_modify delay 1
timestep 0.001
thermo 100
fix Fnve all nve
fix Temp all temp/rescale 100 300.0 2500. 1 0.5
fix REAX all qeq/reax 1 0.0 10.0 1e-6 param.qeq
dump 1 all custom 10 output.lammpstrj id type xu yu zu q
run 20000
Best regards,
Alex