Input 07-noncollinear.02-acbn0.inp
Commits >
Commit 3186a8a51be7ad5a27ccff6e8e2901df0a16a559 >
Run GCI_foss_mpi_omp_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 | -9.541793680000001e+01 | -9.542175578000000e+01 | 4.360000000000000e-03 | 3.818979999991257e-03 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.099235060000000e+00 | 3.149112260000000e+00 | 5.590000000000000e-02 | -4.987720000000007e-02 | PASS |
| Hartree energy | 1.648819064000000e+01 | 1.647640595000000e+01 | 1.320000000000000e-02 | 1.178468999999893e-02 | PASS |
| Exchange energy | -1.645055438000000e+01 | -1.643760188000000e+01 | 1.430000000000000e-02 | -1.295250000000081e-02 | PASS |
| Correlation energy | -1.852934850000000e+00 | -1.854413740000000e+00 | 1.630000000000000e-03 | 1.478890000000010e-03 | PASS |
| Kinetic energy | 1.011435037700000e+02 | 1.011210604400000e+02 | 2.540000000000000e-02 | 2.244333000000154e-02 | PASS |
| External energy | -1.050352974400000e+02 | -1.050111736400000e+02 | 2.740000000000000e-02 | -2.412379999999814e-02 | PASS |
| Hubbard energy | 2.455334600000000e-01 | 2.403178200000000e-01 | 5.840000000000000e-03 | 5.215640000000021e-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) | 2.934142000000000e+00 | 2.925494000000000e+00 | 9.610000000000000e-03 | 8.647999999999989e-03 | PASS |
| Local Magnetic Moment (Ni2) | -2.934136000000000e+00 | -2.925450000000000e+00 | 9.610000000000000e-03 | -8.685999999999972e-03 | PASS |
| Local Magnetic Moment (O1) | -4.000000000000000e-06 | 1.000000000000000e-04 | 5.000000000000000e-03 | -1.040000000000000e-04 | PASS |
| Local Magnetic Moment (O2) | -4.000000000000000e-06 | 1.000000000000000e-04 | 5.000000000000000e-03 | -1.040000000000000e-04 | PASS |
| Occupation Ni2 up-down 3d4 | -3.210834000000000e-02 | -3.151064000000000e-02 | 6.710000000000000e-04 | -5.976999999999996e-04 | PASS |
| Occupation Ni2 up-down 3d5 | -4.428618300000000e-01 | -4.424019200000000e-01 | 5.060000000000000e-04 | -4.599100000000078e-04 | PASS |
| Eigenvalue 1 | -3.183810000000000e-01 | -3.187870000000000e-01 | 4.490000000000000e-04 | 4.059999999999619e-04 | PASS |
| Eigenvalue 8 | 7.372000000000000e-03 | 1.317000000000000e-02 | 6.420000000000000e-03 | -5.798000000000001e-03 | PASS |
| Eigenvalue 16 | 1.052670000000000e-01 | 1.040280000000000e-01 | 1.470000000000000e-03 | 1.239000000000004e-03 | PASS |
| Eigenvalue 17 | 1.987950000000000e-01 | 1.979470000000000e-01 | 9.370000000000000e-04 | 8.479999999999877e-04 | PASS |