Input 07-noncollinear.02-acbn0.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Run foss_cuda_mpi_omp_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 | -9.541792226000000e+01 | -9.542175578000000e+01 | 4.360000000000000e-03 | 3.833520000000590e-03 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.099341460000000e+00 | 3.149112260000000e+00 | 5.590000000000000e-02 | -4.977079999999967e-02 | PASS |
| Hartree energy | 1.648816680000000e+01 | 1.647640595000000e+01 | 1.320000000000000e-02 | 1.176084999999816e-02 | PASS |
| Exchange energy | -1.645053873000000e+01 | -1.643760188000000e+01 | 1.430000000000000e-02 | -1.293685000000266e-02 | PASS |
| Correlation energy | -1.852936210000000e+00 | -1.854413740000000e+00 | 1.630000000000000e-03 | 1.477530000000060e-03 | PASS |
| Kinetic energy | 1.011434363000000e+02 | 1.011210604400000e+02 | 2.540000000000000e-02 | 2.237586000001102e-02 | PASS |
| External energy | -1.050352213700000e+02 | -1.050111736400000e+02 | 2.740000000000000e-02 | -2.404773000000660e-02 | PASS |
| Hubbard energy | 2.455240900000000e-01 | 2.403178200000000e-01 | 5.840000000000000e-03 | 5.206270000000013e-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) | 2.934082000000000e+00 | 2.925494000000000e+00 | 9.610000000000000e-03 | 8.588000000000040e-03 | PASS |
| Local Magnetic Moment (Ni2) | -2.934173000000000e+00 | -2.925450000000000e+00 | 9.610000000000000e-03 | -8.722999999999814e-03 | PASS |
| Local Magnetic Moment (O1) | 5.900000000000000e-05 | 1.000000000000000e-04 | 5.000000000000000e-03 | -4.100000000000001e-05 | PASS |
| Local Magnetic Moment (O2) | 5.900000000000000e-05 | 1.000000000000000e-04 | 5.000000000000000e-03 | -4.100000000000001e-05 | PASS |
| Occupation Ni2 up-down 3d4 | -3.210282000000000e-02 | -3.151064000000000e-02 | 6.710000000000000e-04 | -5.921799999999977e-04 | PASS |
| Occupation Ni2 up-down 3d5 | -4.428690800000000e-01 | -4.424019200000000e-01 | 5.060000000000000e-04 | -4.671600000000220e-04 | PASS |
| Eigenvalue 1 | -3.183820000000000e-01 | -3.187870000000000e-01 | 4.490000000000000e-04 | 4.049999999999887e-04 | PASS |
| Eigenvalue 8 | 7.432000000000000e-03 | 1.317000000000000e-02 | 6.420000000000000e-03 | -5.738000000000001e-03 | PASS |
| Eigenvalue 16 | 1.053040000000000e-01 | 1.040280000000000e-01 | 1.470000000000000e-03 | 1.275999999999999e-03 | PASS |
| Eigenvalue 17 | 1.987920000000000e-01 | 1.979470000000000e-01 | 9.370000000000000e-04 | 8.449999999999847e-04 | PASS |