Input 04-lithium.01-ground_state.inp
Commits >
Commit 6099f031302cffa2938f492784ba2f7b55faffa3 >
Run foss_ppc_autotools: [foss2022a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -4.178845720000000e+00 | -4.178845955000000e+00 | 8.500000000000000e-07 | 2.349999999040620e-07 | PASS |
| Eigenvalues | -1.739076960000000e+00 | -1.739077000000000e+00 | 8.700000000000000e-06 | 3.999999997894577e-08 | PASS |
| Hartree | 2.706537800000000e+00 | 2.706538100000000e+00 | 1.140000000000000e-06 | -2.999999999531155e-07 | PASS |
| Int[n*v_xc] | -1.309725240000000e+00 | -1.309725510000000e+00 | 1.000000000000000e-06 | 2.700000001354397e-07 | PASS |
| Exchange | -1.002376850000000e+00 | -1.002377180000000e+00 | 1.000000000000000e-06 | 3.299999999928360e-07 | PASS |
| Correlation | -4.057936000000000e-02 | -4.057932000000000e-02 | 1.000000000000000e-06 | -3.999999999976245e-08 | PASS |
| Kinetic | 5.869309200000000e-01 | 5.869315500000000e-01 | 1.120000000000000e-06 | -6.299999999459516e-07 | PASS |
| External | -6.429358390000000e+00 | -6.429358890000000e+00 | 1.610000000000000e-06 | 4.999999996257998e-07 | PASS |
| Dipole | 6.903240000000000e-07 | 0.000000000000000e+00 | 5.000000000000000e-06 | 6.903240000000000e-07 | PASS |