拓扑量子材料研究组|磁性拓扑材料

A generate workflow for topological materials in 1651 magnetic space groups (MSG)

Ref: Gao, J. et al. "Magnetic band representations, Fu-Kane-like symmetry indicators, and magnetic topological materials", Phys. Rev. B 106, 035150 (2022).

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)
     #SG (1~230):      #MSG (1~1651): (OG setting)
     (* paste PPOSCAR below *)



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)
    Note: sg#B is the corresponding space group number for unitary part of the MSG (found in the first line of POSCAR_msg).

6) solve compatibility relations (CR) and calculate symmetry indicators (SI) in 1651 magnetic space groups (using tqc.data).
     #MSG (1~1651): (OG setting)
     (* paste tqc.data below *)

    Note: valid for 1651 magnetic space groups with spin-orbit coupling !
     (if not, it is a symmetry enforced semimetal)