JDFTx  1.4.0
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charged-defect-correction

Syntax:

charged-defect-correction [Slab <dir>=100|010|001] <DtotFile> <bulkEps>|<slabEpsFile> <rMin> <rSigma>

Description:

Calculate energy correction for bulk or surface charged defects [30] The correction is calculated assuming the defects to be model charges specified using command charged-defect.

By default, the defect is assumed bulk for coulomb-interaction Periodic and surface for coulomb-interaction Slab. However, for the Periodic case, the optional [Slab <dir>] overrides this to calculate surface defects without truncated Coulomb potentials. Note that coulomb-truncation-embed must be specified when using truncated coulomb potentials in Slab mode. In Periodic mode, the correction assumes a slab centered at the origin (i.e. analogous to using xCenter 0 0 0 in the truncated mode).

<DtotFile> contains the electrostatic potential from a reference neutral calculation with similar geometry (lattice vectors and grid must match exactly).

For bulk defect calculations, <bulkEps> is the bulk dielectric constant.

For surface defect calculations, <slabEpsFile> specifies a dielectric profile calculated using command slab-epsilon in a similar geometry (the number of points along the slab normal direction must match exactly). Optionally, the <slabEpsFile> may contain an additional column for the in-plane response (which is not computed by command slab-epsilon), in which case an anisotropic dielectric model is used.

<rMin> specifies the distance away from the defect center to use in the determination of the alignment potential, with rSigma specifying an error function turn-on distance. The code wil generate a text file with the spherically averaged model and DFT electrostatic potentials, which can be used to check the calculated alignment and refine rMin and rSigma.

Properties:

Requires:     coords-type     coulomb-interaction     latt-scale

Forbids:     (None)

Allow multiple:    no

Default:     (None)

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