15 lines
517 B
Plaintext
15 lines
517 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 on # symm on
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variable dv equal f_conq[2]-f_conq[1]
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# symm on and off give different electrode potentials, but identical potential difference
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thermo 50
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thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop f_conq[1] f_conq[2] v_dv
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run 500
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