拓扑量子材料研究组|非常规材料

   A general workflow to get unconventional insulators

   Ref: Gao, J. et al. "Unconventional materials: the mismatch between electronic charge centers and atomic positions", Sci. Bull. 67 (6), 598-608 (2021).

1) prepare your POSCAR file.

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

3) pos2aBR > aBR.out (converting PPOSCAR to POSCAR_std and generating aBRs)
     (* paste PPOSCAR below or download the source code *)
    
    

4) cp POSCAR_std POSCAR; do VASP calculations.

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

6) solve eBR and aBR decompositions (using tqc.data and PPOSCAR).

     (* paste tqc.data below *)
    
    Note: please fill in both boxes above!
        (only valid without spin-orbit coupling)