Input 03-sodium_chain.01-ground_state.inp
Commits >
Commit 16a288d93f4684890591c6dab8ffeadb82c84e9a >
Run foss_mpi_debug_autotools: [foss2023a-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 | 2.021960140000000e+00 | 2.021960160000000e+00 | 1.010000000000000e-06 | -1.999999987845058e-08 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.455995630000000e+00 | -3.455995490000000e+00 | 1.730000000000000e-07 | -1.400000000373325e-07 | PASS |
| Hartree energy | -4.551475000000000e+00 | -4.551474860000000e+00 | 2.280000000000000e-07 | -1.400000000373325e-07 | PASS |
| Exchange energy | -2.359241830000000e+00 | -2.359241890000000e+00 | 1.180000000000000e-07 | 5.999999963535174e-08 | PASS |
| Correlation energy | -7.352282400000000e-01 | -7.352283300000000e-01 | 3.680000000000000e-07 | 9.000000000813912e-08 | PASS |
| Kinetic energy | 1.636914500000000e+00 | 1.636914540000000e+00 | 8.180000000000000e-08 | -3.999999997894577e-08 | PASS |
| External energy | 8.030990720000000e+00 | 8.030990720000000e+00 | 4.020000000000000e-07 | 0.000000000000000e+00 | PASS |