Dear all：
I want to use the Qeq method to calculate charges，I known that the qeq/reax command is typically used with Reaxff force field，but I want to use the specific force field rather than the Reaxff force field。The WARNING: Fix qeq/reax CG convergence failed，I didn‘t know what’s wrong ？
The input file ：
units metal
atom_style full
boundary s s p
lattice custom 1 &
a1 2.813950363754663 -1.624635000000001 0.0 &
a2 0.0 3.24927 0.0 &
a3 0.0 0.0 5.20544 &
basis 0.3333333333333333 0.6666666666666666 0.3825999999999995 &
basis 0.6666666666666666 0.3333333333333333 0.8825999999999994 &
basis 0.3333333333333333 0.6666666666666666 0.0000000000000000 &
basis 0.6666666666666666 0.3333333333333333 0.5000000000000000 &
#region myreg prism 0 5 0 2.5 0 30 0 0 0
region box block 0 8 0 4 0.25 40
create_box 2 box
create_atoms 1 box basis 1 1 basis 2 1 basis 3 2 basis 4 2
#region le block 0 40 -1 1 -1 1
#group le region le
#group zui subtract all le
#delete_atoms group zui
region left block INF INF INF INF INF 3.25
region right block INF INF INF INF 37 INF
group left region left
group right region right
group boundary union right left
group mobile subtract all boundary
group S_s type 1
group Zn_s type 2
mass 1 32.0655
mass 2 65.408997
pair_style hybrid/overlay buck 10.0 morse 10.0
pair_coeff 1 1 buck 124.7246659 0.626654164 0.0
pair_coeff 2 2 buck 276.2713521 0.484294176 0.0
pair_coeff 1 2 morse 4.8955 1.59 1.67438
fix 6 all qeq/reax 1 0.0 10.0 1.0e-5 param.qeq
timestep 0.001
thermo 100
compute p all pressure thermo_temp
variable pressx equal c_p[1]
variable pressy equal c_p[2]
variable pressz equal c_p[3]
variable N equal step
variable pote equal pe
variable Etotal equal etotal
variable T equal temp
variable Press equal press
variable V equal vol
thermo_style custom step temp etotal press v_pressx v_pressy v_pressz vol
compute 1 all centro/atom fcc
compute 2 all pe/atom
compute 4 all coord/atom 3.0
dump 2 all custom 1000 dump15.lammpstrj id type xs ys zs c_1 c_2 c_4
velocity boundary set 0.0 0.0 0.0
fix 2 boundary setforce 0.0 0.0 0.0
velocity mobile create 300 5176542 rot yes dist gaussian units box
fix 1 all npt temp 300 300 0.1 z 0.0 0.0 0.1
run 100000
unfix 1
undump 2
variable orilenx equal lx
variable orileny equal ly
variable orilenz equal lz
compute s all stress/atom
compute strea all reduce sum c_s[1]
variable stressa equal c_strea/vol
compute streb all reduce sum c_s[2]
variable stressb equal c_streb/vol
compute strec all reduce sum c_s[3]
variable stressc equal c_strec/vol
dump 3 all custom 5000 dump_y-0.005.lammpstrj id type xs ys zs c_1 c_2 c_4
fix print all print 1000 “{N} {stressa} {stressb} {stressc} {T} {V} {pote} {orilenx} {orileny} {orilenz}” file data_s-0.5.txt
fix 3 all nvt temp 300 300 0.1
fix 5 all deform 10000 z erate 0.0005 units box
run 100000000
The param.qeq file:
1 6.93 4.49 1.05
2 5.2 4.29 1.40
Thanks for your time,
Shuaiwei Wang