19 lines
583 B
Plaintext
19 lines
583 B
Plaintext
# electrodes with constrained total charges
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# for graphene-ionic liquid supercapacitor
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boundary p p f # slab calculation
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include settings.mod # styles, groups, computes and fixes
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kspace_modify slab 3.0
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fix conq bot electrode/conq -1.0 1.979 couple top 1.0 etypes 5 # conq doesn't take symm option
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# ask fix conq to output electrode potentials to internal variables
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variable vbot internal 0.0
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variable vtop internal 0.0
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fix_modify conq set v bot vbot
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fix_modify conq set v top vtop
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thermo 50
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thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop v_vbot v_vtop
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run 500
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