Input files and some of the output files for calculations on solid bromine utilizing the hybrid (HSE06) functional with van der Waals corrections (Grimme-D3) from Density Functional Theory (DFT) modelling (geometry optimization, electronic structure, and phonon dispersion calculations) within VASP code (version 6.2).
Calculation parameters: 800 eV cut-off of the plane-wave basis set; SCF convergence: 10–7eV; k-point mesh with a 2π × 0.033 Å−1 spacing for structure optimization and 2π × 0.025 Å−1 for electronic band gap calculation.
Two main folders:
Br_1ATM: Calculations (geometry optimization with various functionals) at atmospheric pressure for: an isolated atom, isolated molecule, Cmca structure, and Cmcm structure (four separate folders).
Br_HP_primitive: Calculations for potential high-pressure phases (one folder for each phase, naming of phases follows that of article DOI: 10.1103/PhysRevB.106.115128). Calculations include geometry optimization, phonons at gamma point, and bonding analysis with the Lobster code.
Description of selected file:
*. INCAR = input parameter (pressure, energy cut-off, convergence parameter)
*. POSCAR=lattice parameter and the ionic position of the solid bromine.
*. POTCAR= pseudopotential file solid bromine
*. KPOINTS= selected k-point