I have tested a 2D structure with space group No. 187. The result from amcheck shows an altmagnetic configuration, but the actual magnetic ordering is antiferromagnetic due to the [C₂∥Mz] symmetry operation.
Here is the POSCAR:
Ru Cl O
1.0000000000000000
3.2570514862548787 0.0000000000000001 0.0000000000000000
-1.6285257431274391 2.8206893285305865 0.0000000000000000
0.0000000000000000 0.0000000000000000 33.1899986267000173
Ru Cl O
2 2 1
Direct
0.3333333333333357 0.6666666666666643 0.4576427307039594
0.3333333333333357 0.6666666666666643 0.5423572692960406
0.0000000000000000 0.0000000000000000 0.4059153552002215
0.0000000000000000 0.0000000000000000 0.5940846447997785
0.0000000000000000 0.0000000000000000 0.5000000000000000
The amcheck result is :
[lisz@master01 ~/gpu/n6/bilayerRuCl2_O/m0/afm/isp_band/test]$ amcheck POSCAR
Processing: POSCAR
Spacegroup: P-6m2 (187)
Writing the used structure to auxiliary file: check POSCAR_amcheck.vasp.
Orbit of Ru atoms at positions:
1 (1) [0.33333333 0.66666667 0.45764273]
2 (2) [0.33333333 0.66666667 0.54235727]
Type spin (u, U, d, D, n, N, nn or NN) for each of them (space separated):
u d
Orbit of Cl atoms at positions:
3 (1) [0. 0. 0.40591536]
4 (2) [0. 0. 0.59408464]
Type spin (u, U, d, D, n, N, nn or NN) for each of them (space separated):
nn
Orbit of O atoms at positions:
5 (1) [0. 0. 0.5]
Only one atom in the orbit: skipping.
Group of non-magnetic atoms (Cl): skipping.
Only one atom in the orbit: skipping.
Altermagnet? True
I have tested a 2D structure with space group No. 187. The result from amcheck shows an altmagnetic configuration, but the actual magnetic ordering is antiferromagnetic due to the [C₂∥Mz] symmetry operation.
Here is the POSCAR:
Ru Cl O
1.0000000000000000
3.2570514862548787 0.0000000000000001 0.0000000000000000
-1.6285257431274391 2.8206893285305865 0.0000000000000000
0.0000000000000000 0.0000000000000000 33.1899986267000173
Ru Cl O
2 2 1
Direct
0.3333333333333357 0.6666666666666643 0.4576427307039594
0.3333333333333357 0.6666666666666643 0.5423572692960406
0.0000000000000000 0.0000000000000000 0.4059153552002215
0.0000000000000000 0.0000000000000000 0.5940846447997785
0.0000000000000000 0.0000000000000000 0.5000000000000000
The amcheck result is :
[lisz@master01 ~/gpu/n6/bilayerRuCl2_O/m0/afm/isp_band/test]$ amcheck POSCAR
Processing: POSCAR
Spacegroup: P-6m2 (187)
Writing the used structure to auxiliary file: check POSCAR_amcheck.vasp.
Orbit of Ru atoms at positions:
1 (1) [0.33333333 0.66666667 0.45764273]
2 (2) [0.33333333 0.66666667 0.54235727]
Type spin (u, U, d, D, n, N, nn or NN) for each of them (space separated):
u d
Orbit of Cl atoms at positions:
3 (1) [0. 0. 0.40591536]
4 (2) [0. 0. 0.59408464]
Type spin (u, U, d, D, n, N, nn or NN) for each of them (space separated):
nn
Orbit of O atoms at positions:
5 (1) [0. 0. 0.5]
Only one atom in the orbit: skipping.
Group of non-magnetic atoms (Cl): skipping.
Only one atom in the orbit: skipping.
Altermagnet? True