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Update USAGE.md
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rhennig authored Jan 30, 2019
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- Set LAMBDA_D_K (the Debye length in Angstroms) parameter in the INCAR file to use the linearized Poisson-Boltzmann model(electrolyte model)
```
The VASP choice of the electrostatic reference potential sets the average potential
in the simulation cell to zero, not the potential in the electrolyte region. To correct
the reference electrostatic reference potential, the constant, FERMI_SHIFT, which is
printed out to stdout, needs to be added to the Fermi level. The sign of the shift
becomes apparent once you plot the x-y averaged local potential in the z-direction.
Without the shift, the electrostatic potential would not go to zero in the bulk of the
electrolyte as expected from the Poisson-Boltzmann solution.
Furthermore, if you shift the electrostatic potential to align the potential in the
electrolyte region to zero, or any other value, you also need to add a correction to
the energy of your system. This correction is given by Q V, where Q is the net charge
of the simulation cell and V the shift in reference potential, e.g., V = FERMI_SHIFT.
The VASP choice of the electrostatic reference potential sets the average potential
in the simulation cell to zero, not the potential in the electrolyte region. To
correct the reference electrostatic reference potential, the constant, FERMI_SHIFT,
which is printed out to stdout, needs to be added to the Fermi level. The sign of
the shift becomes apparent once you plot the x-y averaged local potential in
the z-direction. Without the shift, the electrostatic potential would not go to zero
in the bulk of the electrolyte as expected from the Poisson-Boltzmann solution.
Furthermore, if you shift the electrostatic potential to align the potential in the
electrolyte region to zero, or any other value, you also need to add a correction to
the energy of your system. This correction is given by Q V, where Q is the net
charge of the simulation cell and V the shift in reference potential, e.g.,
V = FERMI_SHIFT.
```

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