Input 08-loewdin.03-intersite_domains.inp
Commits >
Commit 917d830e9234ff154f8a96d6b6c157a89a03a450 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 0.000000000000000e+00 | 0.000000000000000e+00 | 2.810000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total energy | -7.728485130000000e+00 | -7.728485130000000e+00 | 3.860000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -7.857800700000000e+00 | -7.857800800000000e+00 | 3.930000000000000e-06 | 9.999999939225290e-08 | PASS |
| Eigenvalues sum | -1.440486100000000e-01 | -1.440486100000000e-01 | 7.200000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 5.752839100000000e-01 | 5.752839100000000e-01 | 2.880000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -2.044431610000000e+00 | -2.044431610000000e+00 | 1.020000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -3.757535600000000e-01 | -3.757535600000000e-01 | 1.880000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 3.148742590000000e+00 | 3.148749000000000e+00 | 1.570000000000000e-05 | -6.410000000123262e-06 | PASS |
| External energy | -1.316627810000000e+00 | -1.316627810000000e+00 | 6.579999999999999e-08 | 0.000000000000000e+00 | PASS |
| Hubbard energy | 2.680385000000000e-02 | 2.680385000000000e-02 | 1.340000000000000e-07 | -3.469446951953614e-18 | PASS |
| U 3p Si1 | 8.893100000000000e-02 | 8.893900000000000e-02 | 4.450000000000000e-05 | -8.000000000008001e-06 | PASS |
| U 3p Si2 | 8.893100000000000e-02 | 8.893900000000000e-02 | 4.450000000000000e-05 | -8.000000000008001e-06 | PASS |
| V 3p-3p | 5.618000000000000e-02 | 5.618200000000000e-02 | 2.810000000000000e-05 | -2.000000000002000e-06 | PASS |