AlterSeeK-Path

New structure / GdAuGe_POSCAR

spin ↑ spin ↓

GdAuGe_POSCAR

AFM(Altermagnet)

3D bulk · tolerance 0.001 Å · moments 1 -1 4*0 along 0 0 1

Input cell
SG P6_3mc (186) PG 6mm Laue 6/mmm [6 atoms, hP2]
Oriented SSG
186.156.1.1.L
SSG Symbol (Chen-Liu)
P -1|6_{3} 1|m -1|c infinity_{001}m|1
MSG without SOC
P6_3'mc' (BNS 186.206), Type III
Spin operations
6 flip, 6 preserve
Primitive cells
Nonmagnetic primitive cell
SG P6_3mc (186) PG 6mm Laue 6/mmm [6 atoms, hP2]
Magnetic primitive cell
SG P6_3mc (186) PG 6mm Laue 6/mmm [6 atoms, hP2]

The magnetic primitive cell row gives its spatial group, not the magnetic space group.

Spin-flip operation

Maps k to its spin-flip partner k′. Any option gives an equivalent path. Indices in the reciprocal basis.

Matrices
11-10100001
2010-110001
3010100001
41-100-10001
5-100-110001
6-1000-10001
7-110-10000-1
80-101-1000-1
90-10-10000-1
10-11001000-1
111001-1000-1
1210001000-1

Files

KPOINTS_alter

Selected spin-flip operation (Option 1) in submitted structure 'GdAuGe_POSCAR.vasp' real-space fractional basis: 1.00000000 -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
   0.5000000000   0.0000000000   0.0000000000     M

   0.5000000000   0.0000000000   0.0000000000     M
   0.2777777778   0.1111111111   0.2500000000     k

   -0.1111111111   0.3888888889   0.2500000000     k'
   0.0000000000   0.5000000000   0.0000000000     M'

   0.0000000000   0.5000000000   0.0000000000     M'
   -0.3333333333   0.6666666667   0.0000000000     K'

   -0.3333333333   0.6666666667   0.0000000000     K'
   -0.1111111111   0.3888888889   0.2500000000     k'

   0.2777777778   0.1111111111   0.2500000000     k
   0.3333333333   0.3333333333   0.0000000000     K

   0.3333333333   0.3333333333   0.0000000000     K
   0.0000000000   0.0000000000   0.0000000000     GAMMA

   0.0000000000   0.0000000000   0.0000000000     GAMMA
   0.2777777778   0.1111111111   0.2500000000     k

   -0.1111111111   0.3888888889   0.2500000000     k'
   0.0000000000   0.0000000000   0.0000000000     GAMMA

   0.0000000000   0.0000000000   0.0000000000     GAMMA
   0.0000000000   0.0000000000   0.5000000000     A'

   0.0000000000   0.0000000000   0.5000000000     A'
   -0.1111111111   0.3888888889   0.2500000000     k'

   0.2777777778   0.1111111111   0.2500000000     k
   0.0000000000   0.0000000000   0.5000000000     A

   0.0000000000   0.0000000000   0.5000000000     A
   0.5000000000   0.0000000000   0.5000000000     L

   0.5000000000   0.0000000000   0.5000000000     L
   0.2777777778   0.1111111111   0.2500000000     k

   -0.1111111111   0.3888888889   0.2500000000     k'
   0.0000000000   0.5000000000   0.5000000000     L'

   0.0000000000   0.5000000000   0.5000000000     L'
   -0.3333333333   0.6666666667   0.5000000000     H'

   -0.3333333333   0.6666666667   0.5000000000     H'
   -0.1111111111   0.3888888889   0.2500000000     k'

   0.2777777778   0.1111111111   0.2500000000     k
   0.3333333333   0.3333333333   0.5000000000     H

   0.3333333333   0.3333333333   0.5000000000     H
   0.0000000000   0.0000000000   0.5000000000     A

   0.5000000000   0.0000000000   0.5000000000     L
   0.5000000000   0.0000000000   0.0000000000     M

   0.3333333333   0.3333333333   0.5000000000     H
   0.3333333333   0.3333333333   0.0000000000     K

Run log

=== AlterSeeK-Path 1.1.0 ===

>>> Step 0: Spin symmetry
Enter structure file (default: POSCAR, supports .vasp/.cif/.mcif): GdAuGe_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 4*0

Input structure: GdAuGe_POSCAR.vasp, 6 atoms
Input cell:                   SG P6_3mc (186)  PG 6mm  Laue 6/mmm  [6 atoms, hP2]
Nonmagnetic primitive cell:   SG P6_3mc (186)  PG 6mm  Laue 6/mmm  [6 atoms, hP2]
Magnetic primitive cell:      SG P6_3mc (186)  PG 6mm  Laue 6/mmm  [6 atoms, hP2]
Phase: AFM(Altermagnet)
Oriented SSG: 186.156.1.1.L
SSG Symbol (Chen-Liu): P -1|6_{3} 1|m -1|c infinity_{001}m|1
MSG without SOC: P6_3'mc' (BNS 186.206), Type III
Spin operations: 6 flip, 6 preserve

>>> Step 1: High-symmetry k-path
Path: GAMMA-M-K-GAMMA-A-L-H-A | L-M | H-K
Using HPKOT hP2 path (9 segments, 18 k-points)

>>> Step 2: General k-point
IBZ centroid (standardized basis): [0.277778, 0.111111, 0.250000]
IBZ centroid (input-cell basis): [0.277778, 0.111111, 0.250000]

>>> Step 3: Spin-flip operation
Found 12 spin-flip operations R.
  Note: R is in the submitted structure 'GdAuGe_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  (C6+ [0 0 1])

>>> Step 4: Build general-k path
k' = [-0.1111, 0.3889, 0.2500]
Generated path: GAMMA-M-k | k'-M'-K'-k' | k-K-GAMMA-k | ... | k-H-A | L-M | H-K
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 = "hP2")

Done.
Displaying generated figure(s)...
Saved: alterseek_output/GdAuGe_POSCAR_ibz_hP2.png  (view_elev = 14.00, view_azim = 20.00)
Saved: alterseek_output/GdAuGe_POSCAR_ibz_hP2.pdf  (view_elev = 14.00, view_azim = 20.00)
Saved: alterseek_output/GdAuGe_POSCAR_spinflip_hP2.png  (view_elev = 14.00, view_azim = 20.00)
Saved: alterseek_output/GdAuGe_POSCAR_spinflip_hP2.pdf  (view_elev = 14.00, view_azim = 20.00)
Saved: alterseek_output/GdAuGe_POSCAR_spinbz_hP2.png  (view_elev = 14.00, view_azim = 20.00)
Saved: alterseek_output/GdAuGe_POSCAR_spinbz_hP2.pdf  (view_elev = 14.00, view_azim = 20.00)
Saved: alterseek_output/GdAuGe_POSCAR_spinbz_top_hP2.png
Saved: alterseek_output/GdAuGe_POSCAR_spinbz_top_hP2.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))

Path · option 1

KPOINTS_alter All files (.zip)

Standard path
Γ-M-K-Γ-A-L-H-A | L-M | H-K
General-k path
Γ-M-k | k′-M′-K′-k′ | k-K-Γ-k | k′-Γ-A′-k′ | k-A-L-k | k′-L′-H′-k′ | k-H-A | L-M | H-K
k
[0.277778, 0.111111, 0.250000] input-cell reciprocal basis
k′
[-0.111111, 0.388889, 0.250000] input-cell reciprocal basis
Size
21 segments, 36 k-points (standard path: 9 segments)
Drag to rotate, scroll to zoom Picture
Brillouin zone, IBZ and path
Drag to rotate, scroll to zoom Picture
IBZ and its spin-flip image
Drag to rotate, scroll to zoom Picture
Spin pattern in the Brillouin zone
Spin pattern, top view
Spin pattern, top view

Band structure · VASP

Download (.png)

Computed along the path of option 11; every option gives the same bands.

Band structure along the general-k path: the two spin channels split between k and k′