yabeiwu / 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 references for more details of the codes:

  [1] irvsp : J. Gao, et al. Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10.1016/j.cpc.2020.107760.

  [2] pos2aBR: website http://tm.iphy.ac.cn/UnconvMat.html; source code https://github.com/zjwang11/UnconvMat
  J. Gao, et al. https://arxiv.org/abs/2106.08035; S. Nie, et al. Phys. Rev. B 103, 205133 (2021). 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.

• Run 'Phonopy' and 'pos2aBR' to standardize POSCAR to be compatible with the convention in 'irvsp'.

irvsp

to compute Irreducible Representations of electronic states in Vienna ab-initio Simulation Package (irvsp). The "tqc.txt" and "tqc.data" are generated, which you can upload online (http://tm.iphy.ac.cn/UnconvMat.html) to solve the aBR (resp. eBR) decompostion and compatibilite relations for unconventional (resp. topological) materials.

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.

A general workflow for using irvsp

• prepare your POSCAR file ...
• phonopy --symmetry --tolerance 0.01 -c POSCAR
• pos2aBR (* converting PPOSCAR to POSCAR_std *)
• cp POSCAR_std POSCAR
• do vasp calculations ...
• irvsp -sg ...
• solve eBR/aBR (* using tqc.data *)

Notice

For SOC calculations, please set the MAGMOM tag explicitly in INCAR (for example MAGMOM=9000*0). The default value of MAGMOM could cause an error when using irvsp.