39 lines
919 B
Plaintext
39 lines
919 B
Plaintext
# Ca-O crystal with Pedone potential
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units metal
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atom_style charge
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lattice fcc 4.8105 # experimental lattice parameter for fcc-lattice Ca cations
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region box block 0 4 0 4 0 4
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create_box 2 box
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create_atoms 1 box
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lattice fcc 4.8105 origin 0.5 0.5 0.5 # O anion lattice shifted by half a unit cell
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create_atoms 2 box
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mass 1 40.078
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mass 2 15.999
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displace_atoms all random 0.01 0.01 0.01 9084544
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set type 1 charge 1.2
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set type 2 charge -1.2
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timestep 0.002
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neigh_modify delay 5 every 1 check yes
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pair_style hybrid/overlay pedone 15.0 coul/long 15.0
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kspace_style pppm 1.0e-6
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pair_coeff * * coul/long
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pair_coeff 1 2 pedone 0.030211 2.241334 2.923245 5.0
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pair_coeff 2 2 pedone 0.042395 1.379316 3.618701 22.0
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variable len equal lx*0.25
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thermo_style custom step v_len lx pe press
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thermo 100
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fix 1 all box/relax iso 0.0
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minimize 0.0 0.0 1000 10000
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print "Expected lattice parameter: 4.7748, computed: $(v_len:%6.4f)"
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