Input 07-noncollinear.02-acbn0.inp
Commits >
Commit 98d0ca144537205e7b2aa0b44074de55ddb8c97d >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-08 | 0.000000000000000e+00 | PASS |
| Total k-points | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.000000000000000e-08 | 0.000000000000000e+00 | PASS |
| Reduced k-points | 2.000000000000000e+00 | 2.000000000000000e+00 | 1.000000000000000e-08 | 0.000000000000000e+00 | PASS |
| Total energy | -1.207948802100000e+02 | -1.207949614300000e+02 | 8.930000000000000e-05 | 8.121999999843865e-05 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -7.238401690000000e+00 | -7.238270675000001e+00 | 2.580000000000000e-04 | -1.310149999991239e-04 | PASS |
| Hartree energy | 3.410202058000000e+01 | 3.410202582500000e+01 | 8.660000000000000e-06 | -5.244999996989463e-06 | PASS |
| Exchange energy | -1.982098401000000e+01 | -1.982098348000000e+01 | 1.020000000000000e-06 | -5.299999976671188e-07 | PASS |
| Correlation energy | -1.999958290000000e+00 | -1.999958380000000e+00 | 2.810000000000000e-07 | 9.000000011916143e-08 | PASS |
| Kinetic energy | 1.707187700400000e+02 | 1.707188038800000e+02 | 4.330000000000000e-05 | -3.383999998618492e-05 | PASS |
| External energy | -2.140317740600000e+02 | -2.140318153350000e+02 | 5.350000000000000e-05 | 4.127499997252926e-05 | PASS |
| Hubbard energy | 1.932948700000000e-01 | 1.932836800000000e-01 | 1.230000000000000e-05 | 1.118999999999426e-05 | PASS |
| Total Magnetic Moment x | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total Magnetic Moment y | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total Magnetic Moment z | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (Ni1) | 1.850775000000000e+00 | 1.850770000000000e+00 | 9.250000000000000e-06 | 5.000000000254801e-06 | PASS |
| Local Magnetic Moment (Ni2) | -1.850761000000000e+00 | -1.850762000000000e+00 | 9.250000000000000e-06 | 9.999999999177334e-07 | PASS |
| Local Magnetic Moment (O1) | -6.000000000000000e-06 | 0.000000000000000e+00 | 3.190000000000000e-05 | -6.000000000000000e-06 | PASS |
| Local Magnetic Moment (O2) | -6.000000000000000e-06 | 0.000000000000000e+00 | 3.190000000000000e-05 | -6.000000000000000e-06 | PASS |
| Occupation Ni2 up-down 3d4 | 6.106500000000000e-04 | 6.105899999999999e-04 | 3.050000000000000e-07 | 6.000000000007735e-08 | PASS |
| Occupation Ni2 up-down 3d5 | -4.716751700000000e-01 | -4.716748600000000e-01 | 4.230000000000000e-07 | -3.100000000033631e-07 | PASS |
| Eigenvalue 1 | -6.638640000000000e-01 | -6.638410000000000e-01 | 3.320000000000000e-05 | -2.299999999999525e-05 | PASS |
| Eigenvalue 8 | -5.894460000000000e-01 | -5.894520000000000e-01 | 2.950000000000000e-05 | 5.999999999950489e-06 | PASS |
| Eigenvalue 16 | -3.090810000000000e-01 | -3.090810000000000e-01 | 1.550000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 17 | -3.253600000000000e-02 | -3.253600000000000e-02 | 3.250000000000000e-16 | 0.000000000000000e+00 | PASS |