Input 16-sodium_chain_cylinder.01-ground_state.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_mpi_min_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 |
| 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 | 2.060797500000000e+00 | 2.060797500000000e+00 | 1.030000000000000e-06 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.395916780000000e+00 | -3.395916780000000e+00 | 1.700000000000000e-07 | 4.440892098500626e-16 | PASS |
| Hartree energy | -4.526368100000000e+00 | -4.526368100000000e+00 | 2.260000000000000e-06 | 0.000000000000000e+00 | PASS |
| Exchange energy | -2.369910690000000e+00 | -2.369910690000000e+00 | 1.180000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -7.374788400000000e-01 | -7.374788400000000e-01 | 3.690000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.692960610000000e+00 | 1.692960610000000e+00 | 8.460000000000000e-08 | 0.000000000000000e+00 | PASS |
| External energy | 8.001594239999999e+00 | 8.001594239999999e+00 | 4.000000000000000e-07 | 0.000000000000000e+00 | PASS |