IRVSP and IR2PW
IRVSP: compute Irreducible Representations of electronic states in Vienna ab-initio Simulation Package (VASP).
Comput. Phys. Comm. 261, 107760 (2021).
Hands on for IRVSP.pdfIR2PW/IR2TB: compute Irreducible Representations of electronic states and phonon modes in Quantum Espresso (QE) package .
POS2ABR and BRdecomp
A general workflow to solve the ABR decomposition for an unconventional material or obstructed atomic insulator.
Sci. Bull. 67 (6), 598-608 (2021).
Online PagePOS2MSG, MOM2MSG and TopMat
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) in all 1651 magnetic space groups.
Phys. Rev. B 106, 035150 (2022).
Wilson Loops
A VASP patch (VASP2mat) to compute the one-dimensional (1D) Wilson loops directly from the DFT calculations. One can use the VASP2mat (vmat=14) to calculate Wilson charge centers (WCC) for any given 1D k loops. By checking the evolution of the WCC, the band topology can be diagnosed in the ab-initio calculations.
Chin. Phys. Lett. 40, 127101 (2023).
Brief notes for Wilson loop.pdf
VASP2KP
An open-source package to construct the k⋅p Hamiltonian and Zeeman’s coupling and to compute the k⋅p parameters and Landé g-factors automatically from ab-initio calculations. The VASP2mat (vmat=10,11,12) code is used to compute the compute matrix representations of all the symmetries directly from the VASP calculation. The mat2kp code is used to get the g-factors and parameters of the standard KP model.
Chin. Phys. Lett. 40, 127101 (2023).
Berry Curvature
A VASP patch to calculating the Berry Curvature conveniently directly from the ab-initio calculations.
Fermi Surface
A VASP patch to calculating the Fermi Surface conveniently directly from the ab-initio calculations.
Chin. Phys. Lett. 40, 127101 (2023).
Brief notes for Fermi surface.pdf
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