IRVSP and IR2PW
IRVSP/IR2TB : compute Irreducible Representations of electronic states in Vienna ab-initio Simulation Package (VASP).
Comput. Phys. Comm. 261, 107760 (2021)
IR2PW/IR2PH
: compute Irreducible Representations of electronic states and phonon modes in Quantum Espresso (QE) package .
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)
TopMat and MOM2MSG
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
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)
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).
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).
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).
Fermi Surface
SymmFS is used to calculate the Fermi surface directly from the DFT calculations.
Chin. Phys. Lett. 40, 127101 (2023)
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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