• Please refer to the following reference for more details of the code:

  [1] J. Gao J, Wu Q, Persson C, Z. Wang. Irvsp: to obtain irreducible representations of electronic states in the VASP. Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10.1016/j.cpc.2020.107760.

  [2] pos2aBR: S. Nie, et al. https://arxiv.org/abs/2012.02203.

• You are welcome to provide a link to the source code in this repository, but you may not upload the source code to any website.

• If you have no idea of the space group number(SGN) in your system, please run 'Phonopy' to get the SGN and standardise your POSCAR in the following calculations.

to compute Irreducible Representations of electronic states in Vienna ab-initio Simulation Package (irvsp).

src_irvsp_v1.tar.gz : for symmorphic crystals according to the character tables (CRTs) of point-group (PNG) symmetries.

src_irvsp_v2.tar.gz : for nonsymmorphic crystals in 1651 magnetic space groups according to the CRTs on the Bilbao Crystallographic Server(BCS).

to compute the traces of electronic states in Vienna ab-initio Simulation Package. The trace file "trace.txt" is generated, which is needed for the CheckTopologicalMat on the BCS: www.cryst.ehu.es/cryst/checktopologicalmat [cite "M.G. Vergniory, et al., Nature 566, 480-485. (2019)"].

src_trace_v1.tar.gz : for the VASP calculations with ISPIN=1.

src_trace_v1.1.tar.gz: for Hybrid functional calculations with ISPIN=1, which can skip the first N k-points.

src_trace_v2.tar.gz : for the VASP calculations with ISPIN=2.

to compute irreducible representations of states in PW-based ab-initio packages.

src_ir2pw_v2.tar.gz : for nonsymmorphic crystals according to the CRTs on the Bilbao Crystallographic Server(BCS).

to compute irreducible representations of states in the (electronic or phononic) tight-binding Hamiltonian.

src_ir2tb_v1.tar.gz : for symmorphic crystals according to the character tables (CRTs) of point-group (PNG) symmetries.

src_ir2tb_v2.tar.gz : for nonsymmorphic crystals according to the CRTs on the Bilbao Crystallographic Server(BCS).

the associated library can be linked to by various DFT packages, such as VASP, Quantum espresso, Siesta, Abinit, ELK, Wien2k.