New structure / V2Se2O_POSCAR
2D slab, vacuum along c · tolerance 0.001 Å · moments 1 -1 3*0 along 0 0 1
1 -1 3*0
0 0 1
LG p4/mmm (61) PG 4/mmm Laue 4/mmm [5 atoms]
square
123.47.1.1.L
P -1|4/ 1|m 1|m -1|m infinity_{001}m|1
P4'/mmm' (BNS 123.343), Type III
8 flip, 8 preserve
The magnetic primitive cell row gives its spatial group, not the magnetic space group.
Maps k to its spin-flip partner k′. Any option gives an equivalent path. Indices in the reciprocal basis.
Selected spin-flip operation (Option 1) in submitted structure 'V2Se2O_POSCAR.vasp' real-space fractional basis: 0.00000000 -1.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 30 Line-Mode Reciprocal 0.0000000000 0.0000000000 0.0000000000 GAMMA 0.0000000000 0.5000000000 0.0000000000 X 0.0000000000 0.5000000000 0.0000000000 X 0.1666666667 0.3333333333 0.0000000000 k -0.3333333333 0.1666666667 0.0000000000 k' -0.5000000000 0.0000000000 0.0000000000 X' -0.5000000000 0.0000000000 0.0000000000 X' -0.5000000000 0.5000000000 0.0000000000 M' -0.5000000000 0.5000000000 0.0000000000 M' -0.3333333333 0.1666666667 0.0000000000 k' 0.1666666667 0.3333333333 0.0000000000 k 0.5000000000 0.5000000000 0.0000000000 M 0.5000000000 0.5000000000 0.0000000000 M 0.0000000000 0.0000000000 0.0000000000 GAMMA 0.0000000000 0.0000000000 0.0000000000 GAMMA 0.1666666667 0.3333333333 0.0000000000 k -0.3333333333 0.1666666667 0.0000000000 k' 0.0000000000 0.0000000000 0.0000000000 GAMMA
=== AlterSeeK-Path 1.1.0 === >>> Step 0: Spin symmetry [2D mode] input vacuum axis is set to 'c' Enter structure file (default: POSCAR, supports .vasp/.cif/.mcif): V2Se2O_POSCAR.vasp Spin axis in Cartesian coordinates (default: 0 0 1): 0 0 1 Magnetic moments along this axis (atom order, trailing atoms auto-fill to 0): 1 -1 3*0 Input structure: V2Se2O_POSCAR.vasp, 5 atoms Input cell: LG p4/mmm (61) PG 4/mmm Laue 4/mmm [5 atoms] Nonmagnetic primitive cell: LG p4/mmm (61) PG 4/mmm Laue 4/mmm [5 atoms] Magnetic primitive cell: LG p4/mmm (61) PG 4/mmm Laue 4/mmm [5 atoms] 2D lattice: square Phase: AFM(Altermagnet) Oriented SSG: 123.47.1.1.L SSG Symbol (Chen-Liu): P -1|4/ 1|m 1|m -1|m infinity_{001}m|1 MSG without SOC: P4'/mmm' (BNS 123.343), Type III Spin operations: 8 flip, 8 preserve >>> Step 1: High-symmetry k-path Path: GAMMA-X-M-GAMMA Using 2D square path (3 segments, 6 k-points) >>> Step 2: General k-point IBZ centroid (input-cell basis): [0.166667, 0.333333, 0.000000] >>> Step 3: Spin-flip operation Found 8 spin-flip operations R. Note: R is in the submitted structure 'V2Se2O_POSCAR.vasp' fractional basis; rotation axis/mirror plane indices are in the reciprocal (b1,b2,b3) basis. Default R: Option 1 Press [Enter] to use default, type a number, or 'list' to show matrices: 1 Selected: Option 1 (C4+ [0 0 1]) >>> Step 4: Build general-k path k' = [-0.3333, 0.1667, 0.0000] Generated path: GAMMA-X-k | k'-X'-M'-k' | k-M-GAMMA-k | k'-GAMMA Full path: 3 original segments -> 9 generated segments, 16 k-points >>> Step 5: Save Output code ([vasp]/qe/abinit): vasp Modified KPOINTS file written to: KPOINTS_alter Band plot config updated: alterseek_plot_vasp.toml (lattice_type = "square") Done. Displaying generated figure(s)... Saved: alterseek_output/V2Se2O_POSCAR_2d_ibz_square.png Saved: alterseek_output/V2Se2O_POSCAR_2d_ibz_square.pdf Saved: alterseek_output/V2Se2O_POSCAR_2d_spinflip_square.png Saved: alterseek_output/V2Se2O_POSCAR_2d_spinflip_square.pdf Saved: alterseek_output/V2Se2O_POSCAR_2d_spinbz_square.png Saved: alterseek_output/V2Se2O_POSCAR_2d_spinbz_square.pdf Run log: alterseek_output/alterseek_run.log /webapp/alterseekpath/.venv/lib/python3.12/site-packages/findspingroup/core/identify_spin_space_group.py:1064: ComplexWarning: Casting complex values to real discards the imaginary part return tuple(np.round(np.asarray(pg.eigvals, dtype=float), 8))
KPOINTS_alter All files (.zip)
Γ-X-M-Γ
Γ-X-k | k′-X′-M′-k′ | k-M-Γ-k | k′-Γ
[0.166667, 0.333333, 0.000000]
[-0.333333, 0.166667, 0.000000]
Download (.png)
Computed along the path of option 1; every option gives the same bands.