Hello everyone,
I am trying to apply external electric field to a layer of metal atoms using ReaxFF and fix efield. I am new in this field. The problem is when I am applying that field I can not see expected change in charge of atoms in output file (from compute charge) . I do not know why. Do you have any idea what is the problem? This is my input script and attached are geometry and ReaxFF input files.
Thank you in advance,
H. Dormohammadi
dimension 3
boundary p p m
units real
atom_style charge
read_data Ni.dat
create groups
group Ni type 1
region electricfield1 block 0.0 10.50 0.0 12.0 9.0 11.0
group eef region electricfield1
#ReaXFF
pair_style reax/c NULL
pair_coeff * * ffield.reax Ni
neighbor 2 bin
neigh_modify every 10 delay 0 check no
fix 1 all nvt temp 300.0 300.0 1000.0
fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c
fix 3 all reax/c/species 1 50 1000 species.out element Ni position 1000 Ni.pos
fix 4 all reax/c/bonds 1000 bonds.reaxc
velocity all create 300.0 4928459 rot yes mom yes
minimize 1.0e-6 1.0e-8 1000 1000
compute charge all property/atom q
dump 102 all custom 1000 dump.charge id type x y z c_charge
thermo 1000
thermo_style custom step temp pe ke etotal
#run variables
timestep 0.10
run 40000
fix 5 eef efield 0.0 0.0 0.6
run 20000
Ni.dat (2.92 KB)
ffield.reax (25.5 KB)