5f285e6aa3
Make documentation of ELECTRODE fixes more complete by listing more warnings and describing options more fully. Use utils::logical for toggle (on/off) options. With the changes in etypes to auto-detect electrode types it makes more sense to make it an on/off toggle as well, so that we don't have inconsistent keyword types.
22 lines
930 B
Plaintext
22 lines
930 B
Plaintext
# electrodes with constrained total charges imposed from dynamically computed potentials
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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 v_vbot 1.979 couple top v_vtop etypes on
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variable qex_bot equal -1.0-f_conp[1][1] # difference between desired and 0V charge
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variable qex_top equal 1.0-f_conp[2][1] # difference between desired and 0V charge
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# calculate imposed potential as elastance * excess charge
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# note: fix will wait until the run setup to look for its potential variables
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# which is why we can define variable names *after* fix conp without error
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variable vbot equal f_conp[1][4]*v_qex_bot+f_conp[1][5]*v_qex_top
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variable vtop equal f_conp[2][4]*v_qex_bot+f_conp[2][5]*v_qex_top
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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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