Electronic calculation

• Method. E.g., “We used a plane-wave basis set with ultrasoft pseudopotentials as implemented in the CASTEP code [reference].”
• Energy cutoff (for plane wave basis set calculations).
• k-point sampling, sampling method, smearing (if used)
• Pseudopotential type, orbitals included in the core, core radius, source (for plane wave basis set calculations). (See note “On the fly” generation of pseudopotentials in CASTEP)
• Convergence tolerances for total energy, charge, displacements.

Atomic model

• Bravais Lattice, basis, space group symmetry.