20 lines
785 B
Plaintext
20 lines
785 B
Plaintext
# electrodes with thermopotentiostat
|
|
# for graphene-ionic liquid supercapacitor
|
|
|
|
boundary p p f # slab calculation
|
|
include settings.mod # styles, groups, computes and fixes
|
|
kspace_modify slab 3.0
|
|
|
|
unfix nvt # remove NVT thermostat included from "settings.mod"
|
|
fix conpthermo bot electrode/thermo -1.0 1.979 couple top 1.0 etypes on temp 500 100 7 symm on # temp tau rng
|
|
# to compare to regular constant potential, switch previous line to this:
|
|
#fix conp bot electrode/conp -1.0 1.979 couple top 1.0 etypes on symm on
|
|
fix nve electrolyte nve
|
|
|
|
# note ionic liquid does not reach 500K immediately
|
|
# because its thermal response time is finite
|
|
# run this about 10k steps (10ps) to reach preset temperature
|
|
thermo 50
|
|
thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop
|
|
run 500
|