Input 07-noncollinear.02-acbn0.inp
Commits >
Commit ab5faecb27d88076e64ba8608dc3fc5641398a04 >
Run foss_mpi_debug_autotools: [foss2023a-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 | -1.207950346500000e+02 | -1.207949614300000e+02 | 8.930000000000000e-05 | -7.322000000442586e-05 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -7.238085160000000e+00 | -7.238270675000001e+00 | 2.580000000000000e-04 | 1.855150000009687e-04 | PASS |
| Hartree energy | 3.410202571000000e+01 | 3.410202582500000e+01 | 8.660000000000000e-06 | -1.149999988570016e-07 | PASS |
| Exchange energy | -1.982098277000000e+01 | -1.982098348000000e+01 | 1.020000000000000e-06 | 7.100000019022445e-07 | PASS |
| Correlation energy | -1.999958570000000e+00 | -1.999958380000000e+00 | 2.810000000000000e-07 | -1.899999999555035e-07 | PASS |
| Kinetic energy | 1.707188179900000e+02 | 1.707188038800000e+02 | 4.330000000000000e-05 | 1.410999999507112e-05 | PASS |
| External energy | -2.140318319300000e+02 | -2.140318153350000e+02 | 5.350000000000000e-05 | -1.659500003370340e-05 | PASS |
| Hubbard energy | 1.932725000000000e-01 | 1.932836800000000e-01 | 1.230000000000000e-05 | -1.117999999999952e-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) | 1.850762000000000e+00 | 1.850770000000000e+00 | 9.250000000000000e-06 | -7.999999999785956e-06 | PASS |
| Local Magnetic Moment (Ni2) | -1.850762000000000e+00 | -1.850762000000000e+00 | 9.250000000000000e-06 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (O1) | 0.000000000000000e+00 | 0.000000000000000e+00 | 3.190000000000000e-05 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (O2) | 0.000000000000000e+00 | 0.000000000000000e+00 | 3.190000000000000e-05 | 0.000000000000000e+00 | PASS |
| Occupation Ni2 up-down 3d4 | 6.105900000000000e-04 | 6.105899999999999e-04 | 3.050000000000000e-07 | 1.084202172485504e-19 | PASS |
| Occupation Ni2 up-down 3d5 | -4.716745200000000e-01 | -4.716748600000000e-01 | 4.230000000000000e-07 | 3.399999999875725e-07 | PASS |
| Eigenvalue 1 | -6.638150000000000e-01 | -6.638410000000000e-01 | 3.320000000000000e-05 | 2.599999999997049e-05 | PASS |
| Eigenvalue 8 | -5.894570000000000e-01 | -5.894520000000000e-01 | 2.950000000000000e-05 | -5.000000000032756e-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 |