ModelChargeCorrection

class ModelChargeCorrection(gaussian_width=None, optimize_width=None, averaging_distance_from_defect=None)

A container for parameters for a Gaussian model charge correction for calculations of a charged point defect in a supercell of bulk material.

Parameters:
  • gaussian_width (PhysicalQuantity of type length.) – The width of the Gaussian model charge. If None, the correction is skipped as long as optimize_width is False. Otherwise the width is optimized internally.
    Default: None.
  • optimize_width (bool.) – Whether the Gaussian charge width should be internally optimized to minimize the potential difference standard deviation in the averaging region. The parameter cannot be set to True if gaussian_width is set.
    Default: True if gaussian_width is None, False otherwise.
  • averaging_distance_from_defect (float | PHYSICALQUANTITY| of type length) – The distance from the defect center beyond which the average potential is calculated. The correction scheme assumes that in this averaging region the electrostatic potential is approximately equal to that given by a Gaussian charge distribution at the defect center. The averaging distance can either be given in fractional coordinates relative to the longest unit cell vector of the supercell, or as a fixed value in Cartesian coordinates. The value cannot exceed half of the supercell length, i.e., in fractional coordinates it must be between 0 and 0.5.
    Default: 5.0 * Angstrom
averagingDistanceFromDefect()
Returns:The parameter used to define the range of the potential for averaging.
Return type:float | PhysicalQuantity of type length
gaussianWidth()
Returns:The width of the Gaussian model charge.
Return type:PhysicalQuantity of type length
optimizeWidth()
Returns:Whether the width is obtained by optimization.
Return type:bool