Input 03-sodium_chain.01-ground_state.inp
Commits >
Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 >
Run foss_ppc_autotools: [foss2022a-serial]
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 | -3.455995590000000e+00 | -3.455995490000000e+00 | 1.730000000000000e-07 | -1.000000002804313e-07 | PASS |
| Hartree energy | -4.551475010000000e+00 | -4.551474860000000e+00 | 2.280000000000000e-07 | -1.499999999765578e-07 | PASS |
| Exchange energy | -2.359241820000000e+00 | -2.359241890000000e+00 | 1.180000000000000e-07 | 7.000000001866624e-08 | PASS |
| Correlation energy | -7.352282400000000e-01 | -7.352283300000000e-01 | 3.680000000000000e-07 | 9.000000000813912e-08 | PASS |
| Kinetic energy | 1.636914510000000e+00 | 1.636914540000000e+00 | 8.180000000000000e-08 | -3.000000003972048e-08 | PASS |
| External energy | 8.030990700000000e+00 | 8.030990720000000e+00 | 4.020000000000000e-07 | -1.999999987845058e-08 | PASS |