Input 07-noncollinear.02-acbn0.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
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 | -9.541779077000000e+01 | -9.542175578000000e+01 | 4.360000000000000e-03 | 3.965010000001712e-03 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.098440710000000e+00 | 3.149112260000000e+00 | 5.590000000000000e-02 | -5.067154999999968e-02 | PASS |
| Hartree energy | 1.648837127000000e+01 | 1.647640595000000e+01 | 1.320000000000000e-02 | 1.196531999999806e-02 | PASS |
| Exchange energy | -1.645061943000000e+01 | -1.643760188000000e+01 | 1.430000000000000e-02 | -1.301755000000071e-02 | PASS |
| Correlation energy | -1.852932320000000e+00 | -1.854413740000000e+00 | 1.630000000000000e-03 | 1.481419999999956e-03 | PASS |
| Kinetic energy | 1.011440636700000e+02 | 1.011210604400000e+02 | 2.540000000000000e-02 | 2.300323000000049e-02 | PASS |
| External energy | -1.050359501500000e+02 | -1.050111736400000e+02 | 2.740000000000000e-02 | -2.477651000000947e-02 | PASS |
| Hubbard energy | 2.456173800000000e-01 | 2.403178200000000e-01 | 5.840000000000000e-03 | 5.299560000000009e-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) | 2.934198000000000e+00 | 2.925494000000000e+00 | 9.610000000000000e-03 | 8.703999999999823e-03 | PASS |
| Local Magnetic Moment (Ni2) | -2.934181000000000e+00 | -2.925450000000000e+00 | 9.610000000000000e-03 | -8.731000000000044e-03 | PASS |
| Local Magnetic Moment (O1) | -1.200000000000000e-05 | 1.000000000000000e-04 | 5.000000000000000e-03 | -1.120000000000000e-04 | PASS |
| Local Magnetic Moment (O2) | -1.200000000000000e-05 | 1.000000000000000e-04 | 5.000000000000000e-03 | -1.120000000000000e-04 | PASS |
| Occupation Ni2 up-down 3d4 | -3.210370000000000e-02 | -3.151064000000000e-02 | 6.710000000000000e-04 | -5.930599999999994e-04 | PASS |
| Occupation Ni2 up-down 3d5 | -4.428576200000000e-01 | -4.424019200000000e-01 | 5.060000000000000e-04 | -4.557000000000033e-04 | PASS |
| Eigenvalue 1 | -3.183790000000000e-01 | -3.187870000000000e-01 | 4.490000000000000e-04 | 4.079999999999639e-04 | PASS |
| Eigenvalue 8 | 7.325000000000000e-03 | 1.317000000000000e-02 | 6.420000000000000e-03 | -5.845000000000001e-03 | PASS |
| Eigenvalue 16 | 1.052230000000000e-01 | 1.040280000000000e-01 | 1.470000000000000e-03 | 1.195000000000002e-03 | PASS |
| Eigenvalue 17 | 1.988000000000000e-01 | 1.979470000000000e-01 | 9.370000000000000e-04 | 8.529999999999927e-04 | PASS |