DOI Citation

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Support Pairwise Dopant Insertion

In addition to the support for doping distributions introduced in v2.0 viz., Manual, Random, Gradient; in this version, support for a complex pairwise doping distribution is being introduced.

In this pairwise doping distribution, dopant atoms are substituted in pairs over atomic sites of user-specified element type and spatial arrangement. Moreover, these pairs may be arranged along any desired lattice plane within the crystal structure.

Ewald-3D formalism

Added support for Ewald-3D formalism.

Binary data

Switch data management from ASCII to binary

Traj-Parallel

Support for parallelism at trajectory level

Support for Doping

• Support for multiple classes for each element type
• Supports overlap between doping regions

Supported doping distributions:

• Manual
• Random
• Gradient