Input 03-sodium_chain.01-ground_state.inp
Commits >
Commit 4e4258e65e606bf002e3af34a10a78b31d6cc70d >
Run foss_cmake: [foss2022a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Space group | 1.230000000000000e+02 | 1.230000000000000e+02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| No. of symmetries | 1.600000000000000e+01 | 1.600000000000000e+01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | 2.021960190000000e+00 | 2.021960160000000e+00 | 1.010000000000000e-06 | 3.000000026176508e-08 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.455995870000000e+00 | -3.455995870000000e+00 | 3.460000000000000e-14 | -4.440892098500626e-16 | PASS |
| Hartree energy | -4.551475340000000e+00 | -4.551475340000001e+00 | 2.280000000000000e-08 | 8.881784197001252e-16 | PASS |
| Exchange energy | -2.359241690000000e+00 | -2.359241690000000e+00 | 1.180000000000000e-08 | -4.440892098500626e-16 | PASS |
| Correlation energy | -7.352282200000000e-01 | -7.352283300000000e-01 | 3.680000000000000e-07 | 1.099999999976120e-07 | PASS |
| Kinetic energy | 1.636914630000000e+00 | 1.636914630000000e+00 | 8.180000000000000e-08 | -2.220446049250313e-16 | PASS |
| External energy | 8.030990500000000e+00 | 8.030990720000000e+00 | 4.020000000000000e-07 | -2.200000004393132e-07 | PASS |