Syntax:

charged-defect-correction <DtotFile> <bulkEps>|<slabEpsFile> <rMin> <rSigma>

Description:

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

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

For bulk defect calculations (coulomb-interaction Periodic), <bulkEps> is the bulk dielectric constant to use in the correction.

For surface defect calculations (coulomb-interaction Slab ...) <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). Note that coulomb-truncation-embed must be specified for charged-defect correction in Slab geometry.

<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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