13 lines
343 B
Plaintext
13 lines
343 B
Plaintext
# electrodes with constant potential
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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 conp bot electrode/conp -1.0 1.979 couple top 1.0 symm on
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thermo 50
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thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop
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run 500
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