Input 08-loewdin.03-intersite_domains.inp
Commits >
Commit b5086f89e5ba3598cb2c5ef57ca1b3f99761e498 >
Run foss_cmake: [foss2023a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 0.000000000000000e+00 | 0.000000000000000e+00 | 2.810000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -7.880781360000000e+00 | -7.880781360000000e+00 | 3.940000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -7.857800700000000e+00 | -7.857800700000000e+00 | 3.930000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.439442900000000e-01 | -1.439442900000000e-01 | 7.200000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 5.742183100000000e-01 | 5.742183100000000e-01 | 2.870000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -2.044056430000000e+00 | -2.044056430000000e+00 | 1.020000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -3.757258200000000e-01 | -3.757258200000000e-01 | 1.880000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -1.314592580000000e+00 | -1.314592580000000e+00 | 6.570000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hubbard energy | -1.265153900000000e-01 | -1.265153900000000e-01 | 6.330000000000000e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 3.147532230000000e+00 | 3.147532230000000e+00 | 1.570000000000000e-07 | -4.440892098500626e-16 | PASS |
| U 3p Si1 | 8.893000000000000e-02 | 8.893000000000000e-02 | 4.450000000000000e-04 | 0.000000000000000e+00 | PASS |
| U 3p Si2 | 8.893000000000000e-02 | 8.893000000000000e-02 | 4.450000000000000e-04 | 0.000000000000000e+00 | PASS |
| V 3p-3p | 5.617900000000000e-02 | 5.618000000000000e-02 | 2.810000000000000e-04 | -1.000000000001000e-06 | PASS |