DFT modelling of high-pressure reactivity of bromine and fluorine

Input files and output for solid bromine fluorides utilizing the meta-GGA (r2SCAN) 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 6.3).

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⁻¹for electronic band gap calculation.

The directory structure consists of six main folders, namely Br2, F2, Stable_stoichiometries (containing BrF2, BrF3, BrF5, BrF6), Unstable_stoichiometries (with BrF, Br2F3, Br2F5, BrF4, BrF7), Molecule, and POTCAR.

Br2: there are subfolders for Cmca and Immm, each representing geometry optimization up to 100 GPa.

Stable_stoichiometries : There are four subfolders within main directory including BrF2, BrF3, BrF5, and BrF6. Each of these subfolders comprises subdirectories named r2SCAN+D3, HSE0+D3, r2SCAN+VV10, and phonon. This folder contains potential high-pressure phases that we have reported in articles.

Unstable_stoichiometries : There are five subfolders including BrF, Br2F3, Br2F5, BrF4 and BrF7.

F2: There are two includes subfolders for C2/c and Cmca, representing geometry optimization up to 100 GPa.

Molecule : There are five subfolders for isolated Br2, BrF, BrF3, BrF5 and F2 molecules.

POTCAR : This folder contains three pseudopotential files for solid bromine, solid fluoride, and solid bromine fluorides.

A selected file within these directories includes:

- *.INCAR = input parameters (pressure, energy cut-off, convergence parameter)

- *.POSCAR = lattice parameters and ionic positions of solid bromine

- *.KPOINTS = selected k-points

- *.IBZKPT = automatically generated k-mesh

- *.OSZICAR = a short summary of the SCF convergence step and energy

- *.vasp = optimized structure