TopMat

A software suite for topological materials calculation and modeling

IRVSP and IR2PW

IRVSP/IR2TB : compute Irreducible Representations of electronic states in Vienna ab-initio Simulation Package (VASP).
Comput. Phys. Comm. 261, 107760 (2021)

Hands on(pdf) IRVSP IR2TB


IR2PW/IR2PH : compute Irreducible Representations of electronic states and phonon modes in  Quantum Espresso (QE) package .

IR2PW IR2PH

 BRdecomp and POS2ABR

A general workflow to solve the ABR decomposition for an unconventional material or obstructed atomic insulator.
POS2ABR can standardize the POSCAR and generate the ABRs.
Sci. Bull. 67 (6), 598-608 (2021)

Hands on(pdf) Floating band of NbSe2

TopMat and MOM2MSG

A general workflow for searching for magnetic topological materials (TopMat) in 1651 MSGs.

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)

Hands on(pdf)

VASP2KP

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)

Hands on(pdf) VASP2KP and k.p Hamiltonian

Berry Curvature

A VASP patch (VASP2mat ; vmat=13) is used to calculate the (spin) Berry curvature and (spin) 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).

Hands on(pdf)

Wilson Loops

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).

Hands on(pdf) Wilson loop

Dielectric Constants

A VASP patch (VASP2mat ; vmat=13) is also used to calculate the dielectric constants 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).

Hands on(pdf)

Fermi Surface

SymmFS is used to calculate the Fermi surface directly from the DFT calculations.
Chin. Phys. Lett. 40, 127101 (2023)

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Electronic Susceptibility

SymChi is used to calculate the bare electronic susceptibility directly from the DFT calculations. Since the symmetry is used, only the k points in the irreducible Brillouin zone (IBZ) are computed.

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IRVSP—User Guide

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2024-05-11 0

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