New structure / MnF2_POSCAR
3D bulk · tolerance 0.001 Å · moments 1 -1 along 0 0 1
1 -1
0 0 1
SG P4_2/mnm (136) PG 4/mmm Laue 4/mmm [6 atoms, tP1]
136.65.1.1.L
P -1|4_{2}/ 1|m -1|n 1|m infinity_{001}m|1
P4_2'/mn'm (BNS 136.498), 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 'MnF2_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 0.2500000000 k -0.3333333333 0.1666666667 0.2500000000 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 0.2500000000 k' 0.1666666667 0.3333333333 0.2500000000 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 0.2500000000 k -0.3333333333 0.1666666667 0.2500000000 k' 0.0000000000 0.0000000000 0.0000000000 GAMMA 0.0000000000 0.0000000000 0.0000000000 GAMMA 0.0000000000 0.0000000000 0.5000000000 Z' 0.0000000000 0.0000000000 0.5000000000 Z' -0.3333333333 0.1666666667 0.2500000000 k' 0.1666666667 0.3333333333 0.2500000000 k 0.0000000000 0.0000000000 0.5000000000 Z 0.0000000000 0.0000000000 0.5000000000 Z 0.0000000000 0.5000000000 0.5000000000 R 0.0000000000 0.5000000000 0.5000000000 R 0.1666666667 0.3333333333 0.2500000000 k -0.3333333333 0.1666666667 0.2500000000 k' -0.5000000000 0.0000000000 0.5000000000 R' -0.5000000000 0.0000000000 0.5000000000 R' -0.5000000000 0.5000000000 0.5000000000 A' -0.5000000000 0.5000000000 0.5000000000 A' -0.3333333333 0.1666666667 0.2500000000 k' 0.1666666667 0.3333333333 0.2500000000 k 0.5000000000 0.5000000000 0.5000000000 A 0.5000000000 0.5000000000 0.5000000000 A 0.0000000000 0.0000000000 0.5000000000 Z 0.0000000000 0.5000000000 0.0000000000 X 0.0000000000 0.5000000000 0.5000000000 R 0.5000000000 0.5000000000 0.0000000000 M 0.5000000000 0.5000000000 0.5000000000 A
=== AlterSeeK-Path 1.1.0 === >>> Step 0: Spin symmetry Enter structure file (default: POSCAR, supports .vasp/.cif/.mcif): MnF2_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 Input structure: MnF2_POSCAR.vasp, 6 atoms Input cell: SG P4_2/mnm (136) PG 4/mmm Laue 4/mmm [6 atoms, tP1] Nonmagnetic primitive cell: SG P4_2/mnm (136) PG 4/mmm Laue 4/mmm [6 atoms, tP1] Magnetic primitive cell: SG P4_2/mnm (136) PG 4/mmm Laue 4/mmm [6 atoms, tP1] Phase: AFM(Altermagnet) Oriented SSG: 136.65.1.1.L SSG Symbol (Chen-Liu): P -1|4_{2}/ 1|m -1|n 1|m infinity_{001}m|1 MSG without SOC: P4_2'/mn'm (BNS 136.498), Type III Spin operations: 8 flip, 8 preserve >>> Step 1: High-symmetry k-path Path: GAMMA-X-M-GAMMA-Z-R-A-Z | X-R | M-A Using HPKOT tP1 path (9 segments, 18 k-points) >>> Step 2: General k-point IBZ centroid (standardized basis): [0.166667, 0.333333, 0.250000] IBZ centroid (input-cell basis): [0.166667, 0.333333, 0.250000] >>> Step 3: Spin-flip operation Found 8 spin-flip operations R. Note: R is in the submitted structure 'MnF2_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, 0.2500] Generated path: GAMMA-X-k | k'-X'-M'-k' | k-M-GAMMA-k | ... | k-A-Z | X-R | M-A Full path: 9 original segments -> 21 generated segments, 36 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 = "tP1") Done. Displaying generated figure(s)... Saved: alterseek_output/MnF2_POSCAR_ibz_tP1.png (view_elev = 14.00, view_azim = 20.00) Saved: alterseek_output/MnF2_POSCAR_ibz_tP1.pdf (view_elev = 14.00, view_azim = 20.00) Saved: alterseek_output/MnF2_POSCAR_spinflip_tP1.png (view_elev = 14.00, view_azim = 20.00) Saved: alterseek_output/MnF2_POSCAR_spinflip_tP1.pdf (view_elev = 14.00, view_azim = 20.00) Saved: alterseek_output/MnF2_POSCAR_spinbz_tP1.png (view_elev = 14.00, view_azim = 20.00) Saved: alterseek_output/MnF2_POSCAR_spinbz_tP1.pdf (view_elev = 14.00, view_azim = 20.00) Saved: alterseek_output/MnF2_POSCAR_spinbz_top_tP1.png Saved: alterseek_output/MnF2_POSCAR_spinbz_top_tP1.pdf Saved: alterseek_output/figure_camera_angle.txt 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-Z-R-A-Z | X-R | M-A
Γ-X-k | k′-X′-M′-k′ | k-M-Γ-k | k′-Γ-Z′-k′ | k-Z-R-k | k′-R′-A′-k′ | k-A-Z | X-R | M-A
[0.166667, 0.333333, 0.250000]
[-0.333333, 0.166667, 0.250000]
Download (.png)
Computed along the path of option 2; every option gives the same bands.
