Input 08-loewdin.01-Si.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run foss-parallel-debug: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -8.019823870000000e+00 | -8.019823870000000e+00 | 4.010000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.151549700000000e-01 | -2.151549700000000e-01 | 1.080000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 5.644731500000000e-01 | 5.644731500000000e-01 | 2.820000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -2.039404350000000e+00 | -2.039404350000000e+00 | 1.020000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 3.106535760000000e+00 | 3.106535760000000e+00 | 1.550000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -1.301749180000000e+00 | -1.301749180000000e+00 | 6.509999999999999e-08 | 0.000000000000000e+00 | PASS |
| Hubbard energy | -1.164766600000000e-01 | -1.164766600000000e-01 | 5.820000000000000e-08 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -7.857800700000000e+00 | -7.857800700000000e+00 | 3.930000000000000e-06 | 0.000000000000000e+00 | PASS |
| Correlation energy | -3.754018800000000e-01 | -3.754018800000000e-01 | 1.880000000000000e-07 | 0.000000000000000e+00 | PASS |
| U 3p Si1 | 1.612350000000000e-01 | 1.612350000000000e-01 | 8.060000000000001e-06 | 0.000000000000000e+00 | PASS |
| U 3p Si2 | 1.612350000000000e-01 | 1.612350000000000e-01 | 8.060000000000001e-06 | 0.000000000000000e+00 | PASS |
| Occupation Ni2 up-down 3d4 | 1.191826330000000e+00 | 1.191826330000000e+00 | 5.960000000000000e-08 | 0.000000000000000e+00 | PASS |
| Occupation Ni2 up-down 3d5 | 1.191826330000000e+00 | 1.191826330000000e+00 | 5.960000000000000e-08 | 0.000000000000000e+00 | 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 | -2.844710000000000e-01 | -2.844710000000000e-01 | 1.420000000000000e-14 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | 1.585420000000000e-01 | 1.585420000000000e-01 | 7.930000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | 1.585420000000000e-01 | 1.585420000000000e-01 | 7.930000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 | 1.585420000000000e-01 | 1.585420000000000e-01 | 7.930000000000000e-06 | 0.000000000000000e+00 | PASS |