DFT modelling of the high-pressure behavior of solid bromine

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