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lammps/examples/USER/smtbq/in.smtbq.TiO2
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# Al2O3 crystal, qeq on, minimizes, then calculates elastic constants
variable T_depart equal 300
variable dt equal 0.0002
variable a equal 4.5937
variable c equal 2.9587
variable ca equal ${c}/${a}
variable nx equal 6
variable ny equal 6
variable nz equal 11
variable bx equal ${a}*${nx}
variable by equal ${a}*${ny}
variable bz equal ${c}*${nz}
# =======================================================================
units metal
atom_style charge
dimension 3
boundary p p p
lattice sc 1.0
region box_vide prism 0 ${bx} 0 ${by} 0 ${bz} 0.0 0.0 0.0
create_box 2 box_vide
#lattice sc 1.0
#region box_TiO2 block 0 ${bx} 0 ${by} 0 ${bz}
# titanium atoms
lattice custom ${a} origin 0.0 0.0 0.0 &
orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 &
a1 1.0 0.0 0.0 &
a2 0.0 1.0 0.0 &
a3 0.0 0.0 ${ca} &
basis 0.0 0.0 0.0 &
basis 0.5 0.5 0.5
create_atoms 2 region box_vide
# Oxygen atoms
lattice custom ${a} origin 0.0 0.0 0.0 &
orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 &
a1 1.0 0.0 0.0 &
a2 0.0 1.0 0.0 &
a3 0.0 0.0 ${ca} &
basis 0.30478 0.30478 0.0 &
basis 0.69522 0.69522 0.0 &
basis 0.19522 0.80478 0.5 &
basis 0.80478 0.19522 0.5
create_atoms 1 region box_vide
mass 1 16.00
group Oxy type 1
compute chargeOxy Oxy property/atom q
compute q_Oxy Oxy reduce ave c_chargeOxy
mass 2 47.867
group Ti type 2
compute chargeTi Ti property/atom q
compute q_Ti Ti reduce ave c_chargeTi
velocity all create ${T_depart} 277387
pair_style smtbq
pair_coeff * * ffield.smtbq.TiO2 O Ti
neighbor 0.5 bin
neigh_modify every 20 delay 0 check yes
timestep ${dt}
thermo_style custom step temp press pe ke etotal c_q_Ti c_q_Oxy lx ly lz vol
thermo_modify flush yes
thermo 1
#dump 5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z
fix 3 all nve
run 10
unfix 3
#thermo 15
fix 1 all box/relax tri 0.0 vmax 0.001
minimize 1.0e-3 1.0e-5 1000 10000
unfix 1
thermo 1
fix 3 all nve
run 10
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