[Wien] Formation energy of impurity charge states

[SM Alay-e-Abbas]

Hello Marcelo,

You may do this by selecting an appropriate atom centered plane (with
reasonable width) and then setting npy = 1 in case.in5 before running
lapw5. See section 8.13.3 of the userguide for more details.

Best Regards,

Alay

On Thu, Apr 4, 2019 at 5:40 PM Marcelo Barbosa <marcelo.b.barbosa at gmail.com>
wrote:

> Dear Sirs,
>
> When comparing the formation energies of two charge states of an impurity
> in a semiconductor as a function of the Fermi level, it is said that a
> correction term must be added to align the electrostatic potential from the
> supercell with the impurity (using a position far from the impurity) and
> from a supercell of the pure bulk material with the same size (see e.g.
> DOI: 10.1063/1.1682673).
>
> The electrostatic potential is calculated in LAPW0, but how can I find the
> value corresponding to a specific position in my supercell?
>
>
> Best regards,
> Marcelo
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