Hi,
I am trying to run simulations for LiMn2O4 spinel where SOC=0 (or no Li+ and Mn3+), only Mn4+ and )2- ions are present. Lattice parameter value (lx/2) is quite off than expected, I suppose to get ~8.044 but in my case it is ~10. I know couple of people have already run similar case here in this group, if you can help me it would be highly appreciated.
Kind Regards,
Ram
units metal
dimension 3
atom_style charge
boundary p p p
variable latp equal 8.24
lattice custom ${latp} &
basis 0.0000 0.0000 0.0000 basis 0.2500 0.2500 0.2500 basis 0.0000 0.5000 0.5000 &
basis 0.5000 0.0000 0.5000 basis 0.5000 0.5000 0.0000 basis 0.2500 0.7500 0.7500 &
basis 0.7500 0.2500 0.7500 basis 0.7500 0.7500 0.2500 basis 0.6250 0.6250 0.6250 &
basis 0.6250 0.1250 0.1250 basis 0.1250 0.6250 0.1250 basis 0.1250 0.1250 0.6250 &
basis 0.6250 0.8750 0.8750 basis 0.6250 0.3750 0.3750 basis 0.1250 0.8750 0.3750 &
basis 0.1250 0.3750 0.8750 basis 0.8750 0.6250 0.8750 basis 0.8750 0.1250 0.3750 &
basis 0.3750 0.6250 0.3750 basis 0.3750 0.1250 0.8750 basis 0.8750 0.8750 0.6250 &
basis 0.8750 0.3750 0.1250 basis 0.3750 0.8750 0.1250 basis 0.3750 0.3750 0.6250 &
basis 0.3750 0.3750 0.3750 basis 0.3750 0.8750 0.8750 basis 0.8750 0.3750 0.8750 &
basis 0.8750 0.8750 0.3750 basis 0.3750 0.6250 0.6250 basis 0.3750 0.1250 0.1250 &
basis 0.8750 0.6250 0.1250 basis 0.8750 0.1250 0.6250 basis 0.6250 0.3750 0.6250 &
basis 0.6250 0.8750 0.1250 basis 0.1250 0.3750 0.1250 basis 0.1250 0.8750 0.6250 &
basis 0.6250 0.6250 0.3750 basis 0.6250 0.1250 0.8750 basis 0.1250 0.6250 0.8750 &
basis 0.1250 0.1250 0.3750 basis 0.8750 0.8750 0.8750 basis 0.8750 0.3750 0.3750 &
basis 0.3750 0.8750 0.3750 basis 0.3750 0.3750 0.8750 basis 0.6250 0.6250 0.8750 &
basis 0.6250 0.1250 0.3750 basis 0.1250 0.6250 0.3750 basis 0.1250 0.1250 0.8750 &
basis 0.6250 0.8750 0.6250 basis 0.6250 0.3750 0.1250 basis 0.1250 0.8750 0.1250 &
basis 0.1250 0.3750 0.6250 basis 0.8750 0.6250 0.6250 basis 0.8750 0.1250 0.1250 &
basis 0.3750 0.6250 0.1250 basis 0.3750 0.1250 0.6250
region Blockbox block 0 2 0 2 0 2
create_box 4 Blockbox
create_atoms 4 box &
basis 9 3 basis 10 3 basis 11 3 basis 12 3 basis 13 3 basis 14 3 basis 15 3 &
basis 16 3 basis 17 3 basis 18 3 basis 19 3 basis 20 3 basis 21 3 basis 22 3 basis 23 3 &
basis 24 3 basis 25 4 basis 26 4 basis 27 4 basis 28 4 basis 29 4 basis 30 4 basis 31 4 &
basis 32 4 basis 33 4 basis 34 4 basis 35 4 basis 36 4 basis 37 4 basis 38 4 basis 39 4 &
basis 40 4 basis 41 4 basis 42 4 basis 43 4 basis 44 4 basis 45 4 basis 46 4 basis 47 4 &
basis 48 4 basis 49 4 basis 50 4 basis 51 4 basis 52 4 basis 53 4 basis 54 4 basis 55 4 &
basis 56 4
mass 1 6.94
mass 2 54.94
mass 3 54.94
mass 4 15.999
group Lithium type 1
group Manganese3 type 2
group Manganese4 type 3
group Oxygen type 4
set group Lithium charge +1
set group Manganese3 charge +1.4
set group Manganese4 charge +2.4
set group Oxygen charge -1.2
pair_style born/coul/long 7.5 10
pair_modify tail yes
kspace_style ewald 1e-05
pair_coeff 1 1 0.006936 0.16 2.086 0 0
pair_coeff 1 2 0.0065025 0.15 2.081 0 0
pair_coeff 1 3 0.0065025 0.15 2.001 0 0
pair_coeff 1 4 0.00671925 0.155 2.546 0 0
pair_coeff 2 2 0.006069 0.14 2.076 0 0
pair_coeff 2 3 0.0065025 0.14 1.996 0 0
pair_coeff 2 4 0.00671925 0.145 2.541 0 0
pair_coeff 3 3 0.006069 0.14 1.916 0 0
pair_coeff 3 4 0.00628575 0.145 2.461 0 0
pair_coeff 4 4 0.0065025 0.15 3.006 0 0
neighbor 0.3 bin
neigh_modify every 1 delay 0 check yes page 1000000
compute mytemp all temp
min_style cg # minimization (using CG method)
minimize 1.0e-25 1.0e-25 1000 10000 # minimization parameter
velocity all create 300 6767888 temp mytemp
fix 1 all npt temp 300 300 .01 iso 0 0 .1
thermo 100
thermo_style custom step temp etotal pe ke press lx
timestep 0.001
dump 1 all atom 1000 dump_minimize*.lammpstrj
run 2000000