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Fixed typos in dipole correction.
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dipole_correction.rst

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@@ -19,15 +19,15 @@ The net dipole moment :math:`\mu` can be easily calculated as,
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\boldsymbol{\mu} = \int_\mathrm{cell} \rho(\mathbf{r}) \mathbf{r} d\mathbf{r}
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where the total charge density $\rho(\mathbf{r})$ can be decomposed as the
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contribution from the electrons and ions (in units of e*Bohr):
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where the total charge density :math:`\rho(\mathbf{r})` can be decomposed as the
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contribution from the electrons and ions (in units of e*bohr):
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.. math::
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\rho(\mathbf{r}) = -\rho_\mathrm{el}(\mathbf{r}) + \rho_\mathrm{ion}(\mathbf{r})
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Correspondingly, the electric field created by this dipole moment can be
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expressed as (in units of Hartree/Bohr)
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expressed as (in units of hartree/bohr)
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.. math::
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@@ -37,10 +37,10 @@ To eliminate this effect, we can insert a dipole layer (by directly manipulating
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the external potential) along certain direction. This is done in the spirit of
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`Jörg Neugebauer and Matthias Scheffler <https://doi.org/10.1103/PhysRevB.46.16067>`__.
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For now, the dipole
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correction only supports slab calculation (or equivlant) and can only be applied
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to the vacuum direction prependicular to the other two directions. Note that you
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cell can be tilted but as long as the Cartesian direction specified for the
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dipole correction is prependicular to the periodic cell direction, the result is
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correction only supports slab calculation (or equivalent) and can only be applied
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to the vacuum direction perpendicular to the other two directions. Note that your
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cell can be non-orthorhombic but as long as the Cartesian direction specified for the
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dipole correction is perpendicular to the periodic cell direction, the result is
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correct. The added electric field generates a potential that takes the following
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form (assuming z direction):
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@@ -57,12 +57,12 @@ Following the same logic, one can add an external electric field by:
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and in this case, dipole correction could and should be added to make sure the
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results are correct.
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Finally, after running ground state calculation with dipole correction, the
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Finally, after running a ground state calculation with dipole correction, the
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total energy reported in the output file will contain the contribution from the
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dipole layer. Furthermore, the output potential will also include the dipole
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layer contribution.
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In ONETEP, dipole correction can be added by
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In ONETEP, the dipole correction can be added by
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.. code::
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@@ -93,9 +93,9 @@ Keywords
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- ``dipole_correction``: [Basic, bool, default ``F``\ ] Whether to use dipole
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correction or not.
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- ``dipole_correction_dir``: [Basic, integer, define ``3``\ ] Direction along
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- ``dipole_correction_dir``: [Basic, integer, default ``3``\ ] Direction along
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which the dipole correction is applied. ``1``\ , ``2``\ , ``3``\ correspond
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to x, y, z directions respectively.
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to x, y, z directions, respectively.
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- ``efield_origin``: [Basic, float float float, default 0.0 0.0 0.0] Location of
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the dipole layer.

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