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