Input 08-loewdin.01-Si.inp
Commits >
Commit 3186a8a51be7ad5a27ccff6e8e2901df0a16a559 >
Run GCI_foss_mpi_opt_autotools: [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 | -7.897457110000000e+00 | -7.897457110000000e+00 | 3.950000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -7.857800700000000e+00 | -7.857800800000000e+00 | 3.930000000000000e-06 | 9.999999939225290e-08 | 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 |
| Correlation energy | -3.754018800000000e-01 | -3.754018600000000e-01 | 1.880000000000000e-07 | -2.000000004498403e-08 | 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 | 5.890100000000000e-03 | 5.889940000000001e-03 | 2.940000000000000e-07 | 1.599999999990498e-07 | PASS |
| U 3p Si1 | 1.612350000000000e-01 | 1.612300000000000e-01 | 8.059999999999999e-05 | 4.999999999977245e-06 | PASS |
| U 3p Si2 | 1.612350000000000e-01 | 1.612300000000000e-01 | 8.059999999999999e-05 | 4.999999999977245e-06 | PASS |
| Occupation Ni2 up-down 3d4 | 1.191826330000000e+00 | 1.191826500000000e+00 | 5.960000000000000e-07 | -1.699999998550084e-07 | PASS |
| Occupation Ni2 up-down 3d5 | 1.191826330000000e+00 | 1.191826500000000e+00 | 5.960000000000000e-07 | -1.699999998550084e-07 | 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 | -2.844700000000000e-01 | 1.420000000000000e-04 | -9.999999999732445e-07 | PASS |
| Eigenvalue 2 | 1.585420000000000e-01 | 1.585360000000000e-01 | 7.930000000000000e-06 | 5.999999999978245e-06 | PASS |
| Eigenvalue 3 | 1.585420000000000e-01 | 1.585360000000000e-01 | 7.930000000000000e-06 | 5.999999999978245e-06 | PASS |
| Eigenvalue 4 | 1.585420000000000e-01 | 1.585360000000000e-01 | 7.930000000000000e-06 | 5.999999999978245e-06 | PASS |