Input 09-basis_from_states.02-acbn0.inp
Commits >
Commit 4e4258e65e606bf002e3af34a10a78b31d6cc70d >
Run foss_cmake: [foss2022a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 8.000000000000001e-05 | 0.000000000000000e+00 | PASS |
| Total k-points | 1.000000000000000e+00 | 1.000000000000000e+00 | 8.000000000000001e-05 | 0.000000000000000e+00 | PASS |
| Total energy | -3.928372133000000e+01 | -3.928372114000000e+01 | 1.960000000000000e-07 | -1.900000015098158e-07 | PASS |
| Ion-ion energy | -2.249518607000000e+01 | -2.249518607000000e+01 | 1.120000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -8.852182409999999e+00 | -8.852182490000001e+00 | 4.430000000000000e-07 | 8.000000129015916e-08 | PASS |
| Hartree energy | 1.213210879000000e+01 | 1.213210874000000e+01 | 6.069999999999999e-08 | 5.000000058430487e-08 | PASS |
| Exchange energy | -5.568716960000000e+00 | -5.568716950000000e+00 | 2.780000000000000e-07 | -9.999999939225290e-09 | PASS |
| Correlation energy | -5.665037600000000e-01 | -5.665037600000000e-01 | 2.830000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 3.663784924000000e+01 | 3.663784941000000e+01 | 1.830000000000000e-07 | -1.699999998550084e-07 | PASS |
| External energy | -5.942432325000000e+01 | -5.942432337000000e+01 | 2.970000000000000e-07 | 1.199999957179898e-07 | PASS |
| Hubbard energy | 1.050940000000000e-03 | 1.050940000000000e-03 | 5.250000000000000e-08 | 0.000000000000000e+00 | PASS |
| U states | 7.574140000000000e-01 | 7.574180000000000e-01 | 3.790000000000000e-05 | -4.000000000004000e-06 | PASS |
| Occupation Ni2 up-down 3d4 | 1.999074450000000e+00 | 1.999074450000000e+00 | 2.000000000000000e-14 | 0.000000000000000e+00 | PASS |
| Occupation Ni2 up-down 3d5 | 1.999074240000000e+00 | 1.999074320000000e+00 | 1.000000000000000e-07 | -8.000000017993614e-08 | PASS |
| k-point 1 (x) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 1 (y) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 1 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -1.484790000000000e+00 | -1.484830000000000e+00 | 7.420000000000000e-05 | 4.000000000004000e-05 | PASS |
| Eigenvalue 2 | -1.484789000000000e+00 | -1.484830000000000e+00 | 7.420000000000000e-05 | 4.100000000017978e-05 | PASS |
| Eigenvalue 4 | -2.702450000000000e-01 | -2.702460000000000e-01 | 1.350000000000000e-05 | 9.999999999732445e-07 | PASS |
| Eigenvalue 5 | 5.970450000000000e-01 | 5.970450000000000e-01 | 2.990000000000000e-05 | 0.000000000000000e+00 | PASS |