Input 07-noncollinear.02-acbn0.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_mpi_autotools: [foss2022a-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 | -9.541785098000000e+01 | -9.542175578000000e+01 | 4.360000000000000e-03 | 3.904800000000819e-03 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.098737670000000e+00 | 3.149112260000000e+00 | 5.590000000000000e-02 | -5.037458999999966e-02 | PASS |
| Hartree energy | 1.648829886000000e+01 | 1.647640595000000e+01 | 1.320000000000000e-02 | 1.189291000000026e-02 | PASS |
| Exchange energy | -1.645059691000000e+01 | -1.643760188000000e+01 | 1.430000000000000e-02 | -1.299503000000257e-02 | PASS |
| Correlation energy | -1.852932800000000e+00 | -1.854413740000000e+00 | 1.630000000000000e-03 | 1.480939999999986e-03 | PASS |
| Kinetic energy | 1.011438361000000e+02 | 1.011210604400000e+02 | 2.540000000000000e-02 | 2.277566000000775e-02 | PASS |
| External energy | -1.050356832500000e+02 | -1.050111736400000e+02 | 2.740000000000000e-02 | -2.450961000000973e-02 | PASS |
| Hubbard energy | 2.455855300000000e-01 | 2.403178200000000e-01 | 5.840000000000000e-03 | 5.267710000000009e-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) | 2.934175000000000e+00 | 2.925494000000000e+00 | 9.610000000000000e-03 | 8.681000000000161e-03 | PASS |
| Local Magnetic Moment (Ni2) | -2.934168000000000e+00 | -2.925450000000000e+00 | 9.610000000000000e-03 | -8.718000000000004e-03 | PASS |
| Local Magnetic Moment (O1) | -5.000000000000000e-06 | 1.000000000000000e-04 | 5.000000000000000e-03 | -1.050000000000000e-04 | PASS |
| Local Magnetic Moment (O2) | -5.000000000000000e-06 | 1.000000000000000e-04 | 5.000000000000000e-03 | -1.050000000000000e-04 | PASS |
| Occupation Ni2 up-down 3d4 | -3.210379000000000e-02 | -3.151064000000000e-02 | 6.710000000000000e-04 | -5.931500000000006e-04 | PASS |
| Occupation Ni2 up-down 3d5 | -4.428596300000000e-01 | -4.424019200000000e-01 | 5.060000000000000e-04 | -4.577100000000001e-04 | PASS |
| Eigenvalue 1 | -3.183800000000000e-01 | -3.187870000000000e-01 | 4.490000000000000e-04 | 4.069999999999907e-04 | PASS |
| Eigenvalue 8 | 7.338000000000000e-03 | 1.317000000000000e-02 | 6.420000000000000e-03 | -5.832000000000001e-03 | PASS |
| Eigenvalue 16 | 1.052370000000000e-01 | 1.040280000000000e-01 | 1.470000000000000e-03 | 1.209000000000002e-03 | PASS |
| Eigenvalue 17 | 1.987980000000000e-01 | 1.979470000000000e-01 | 9.370000000000000e-04 | 8.509999999999907e-04 | PASS |