Input 07-noncollinear.02-acbn0.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run intel_mpi_autotools: [intel2023a-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 | -9.541784822000000e+01 | -9.542175578000000e+01 | 4.360000000000000e-03 | 3.907560000001808e-03 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.098838410000000e+00 | 3.149112260000000e+00 | 5.590000000000000e-02 | -5.027384999999995e-02 | PASS |
| Hartree energy | 1.648827857000000e+01 | 1.647640595000000e+01 | 1.320000000000000e-02 | 1.187261999999834e-02 | PASS |
| Exchange energy | -1.645058871000000e+01 | -1.643760188000000e+01 | 1.430000000000000e-02 | -1.298683000000267e-02 | PASS |
| Correlation energy | -1.852933210000000e+00 | -1.854413740000000e+00 | 1.630000000000000e-03 | 1.480530000000035e-03 | PASS |
| Kinetic energy | 1.011437723700000e+02 | 1.011210604400000e+02 | 2.540000000000000e-02 | 2.271192999999982e-02 | PASS |
| External energy | -1.050356096200000e+02 | -1.050111736400000e+02 | 2.740000000000000e-02 | -2.443598000000691e-02 | PASS |
| Hubbard energy | 2.455741500000000e-01 | 2.403178200000000e-01 | 5.840000000000000e-03 | 5.256330000000003e-03 | 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) | 2.934162000000000e+00 | 2.925494000000000e+00 | 9.610000000000000e-03 | 8.668000000000120e-03 | PASS |
| Local Magnetic Moment (Ni2) | -2.934168000000000e+00 | -2.925450000000000e+00 | 9.610000000000000e-03 | -8.718000000000004e-03 | PASS |
| Local Magnetic Moment (O1) | 4.000000000000000e-06 | 1.000000000000000e-04 | 5.000000000000000e-03 | -9.600000000000000e-05 | PASS |
| Local Magnetic Moment (O2) | 4.000000000000000e-06 | 1.000000000000000e-04 | 5.000000000000000e-03 | -9.600000000000000e-05 | PASS |
| Occupation Ni2 up-down 3d4 | -3.210356000000000e-02 | -3.151064000000000e-02 | 6.710000000000000e-04 | -5.929200000000037e-04 | PASS |
| Occupation Ni2 up-down 3d5 | -4.428601600000000e-01 | -4.424019200000000e-01 | 5.060000000000000e-04 | -4.582399999999986e-04 | PASS |
| Eigenvalue 1 | -3.183800000000000e-01 | -3.187870000000000e-01 | 4.490000000000000e-04 | 4.069999999999907e-04 | PASS |
| Eigenvalue 8 | 7.344000000000000e-03 | 1.317000000000000e-02 | 6.420000000000000e-03 | -5.826000000000001e-03 | PASS |
| Eigenvalue 16 | 1.052430000000000e-01 | 1.040280000000000e-01 | 1.470000000000000e-03 | 1.215000000000008e-03 | PASS |
| Eigenvalue 17 | 1.987970000000000e-01 | 1.979470000000000e-01 | 9.370000000000000e-04 | 8.499999999999897e-04 | PASS |