/TopMat

An automatic workflow to search for topological materials in 1651 magnetic space groups. Ref: J. Gao, et al. "Magnetic band representations, Fu-Kane-like symmetry indicators, and magnetic topological materials", Phys. Rev. B 106, 035150 (2022). https://doi.org/10.1103/PhysRevB.106.035150

TQC and TopMat in 1651 MSGs

The complete theory of topological quantum chemistry (TQC) in all 1651 magnetic space groups (MSGs).
The series of codes for searching for topological materials (TopMat) in 1651 MSGs.

A generate workflow for topologicl materials in 1651 magnetic space groups (MSGs) online http://tm.iphy.ac.cn/TopMat_1651msg.html

1) prepare the original POSCAR file (without magnetism).

2) phonopy --symmetry --tolerance 0.01 -c POSCAR

3) pos2msg (converting PPOSCAR to POSCAR_msg and initializing MAGMOM on magnetic atoms)

4) cp POSCAR_msg POSCAR; do spin-polarized VASP calculations with the given "MAGMOM" setting.

5) irvsp -sg sg#B [ -nb $m $n ] > outir (generating tqc.txt/tqc.data when using only maximal HSKPs)

6) solve compatibility relations (CR) and calculate symmetry indicators (SI) in 1651 magnetic space groups (using tqc.data).

mom2msg (The additional tool to generate POSCAR_msg)

To find the #MSG (in OG setting) according to the magnetic configuration.
If you find problems, please contact us. Email: rhzhang@iphy.ac.cn

  • how to make:

    $  tar -zxvf src_mom2msg.tar.gz
$  cd src_mom2msg
$  make

1) prepare the original POSCAR file (without magnetism).

2) add the MAGMOM (Cart. coord.) behind the magnetic atoms in POSCAR

3) src_mom2msg/mom2msg > msgout (get the #MSG and POSCAR_msg if needed)

4) pos2msg (obtain this #MSG's all magnetic configurations)