JDFTx  1.2.1
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target-mu

Syntax:

target-mu <mu> [<outerLoop>=no]

Description:

Fixed chemical potential <mu> (instead of fixed charge). Note that <mu> is absolute (relative to vacuum level) and in Hartrees. For example, potential V (in Volts) relative to SHE corresponds to mu = -(Vref + V)/27.2114, where Vref is the absolute SHE potential in Volts below vacuum; you could set Vref = 4.44 based on experiment or use the value calibrated using potentials of zero charge with the solvation model in use.

The default setting <outerLoop>=no directly performs variational minimization or SCF in the grand canonical ensemble: keeping mu fixed throughout, letting the number of electrons adjust continuously.

Setting <outerLoop>=yes instead performs a sequence of conventional fixed-charge optimizations, adjusting mu in an outer loop using the secant method. This is usually much slower, and is only recommended if the default direct grand canonical method fails.

Properties:

Requires:     elec-smearing     fluid-anion     fluid-cation

Forbids:     elec-initial-charge

Allow multiple:    no

Default:     (None)

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