TopMat

IRVSP: compute Irreducible Representations of electronic states in Vienna ab-initio Simulation Package (VASP).Comput. Phys. Comm. 261, 107760 (2021)

IR2PW/IR2TB: compute Irreducible Representations of electronic states and phonon modes in  Quantum Espresso (QE) package .

IR2PW Gitbub IR2PW IR2PH IR2TB

A general workflow to solve the ABR decomposition for an unconventional material or obstructed atomic insulator. Sci. Bull. 67 (6), 598-608 (2021)

BRdecomp Github unconventional material

MOM2MSG program is a useful tool for a given magnetic configuration, which can find #MSG and standarize POSCAR according to the given magnetic configuration. The complete theory of topological quantum chemistry (TQC) is valid for all 1651 magnetic space groups. Phys. Rev. B 106, 035150 (2022)

VASP2kp contains two part: Vasp2mat and mat2kp. A VASP patch (VASP2mat; vmat=10,11,12) is used to compute matrix representations of all the symmetries directly from the DFT calculations. Then, one can get the k⋅p parameters and Landé g-factors by the mat2kp code.Chin. Phys. Lett. 40, 127101 (2023)

VASP2KP GitHub VASP2KP and k.p Hamiltonian

A VASP patch (VASP2mat; vmat=13) is used to the (spin/orbital) Berry curvature and (spin/orbital) Hall conductivity directly from the DFT calculations. Since the symmetry is used, only the k points in the irreducible Brillouin zone (IBZ) are computed. Chin. Phys. Lett. 40, 127101 (2023).

A VASP patch (VASP2mat; vmat=14) is used to compute the one-dimensional (1D) Wilson loops directly from the DFT calculations. One can calculate Wilson charge centers (WCC) for any given 1D k loops. By checking the evolution of the WCC, the band topology can be diagnosed from the ab initio calculations. Chin. Phys. Lett. 40, 127101 (2023).

VASP2mat GitHub Hands on(pdf) Wilson loop

A VASP patch to calculating the Fermi Surface conveniently directly from the ab-initio calculations.Chin. Phys. Lett. 40, 127101 (2023)