RiverTate/irvsp

Please cite this code: J. Gao, Q. Wu, C. Persson, 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.

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

  [1] irvsp : J. Gao, et al. https://doi.org/10.1016/j.cpc.2020.107760.

  [2] pos2aBR: J. Gao, et al. https://arxiv.org/abs/2106.08035; S. Nie, et al. https://doi.org/10.1103/PhysRevB.103.205133.

• 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.

irvsp

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 all crystals in 1651 magnetic space groups according to the CRTs on the Bilbao Crystallographic Server(BCS).

vasp2trace

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.

ir2pw

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

src_ir2pw_v2.tar.gz : for all crystals in 1651 magnetic space groups according to the CRTs on the Bilbao Crystallographic Server(BCS).

ir2tb

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 all crystals according to the CRTs on the Bilbao Crystallographic Server(BCS).

irrep_bcs.a

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