Input 04-lithium.01-ground_state.inp
Commits >
Commit 6099f031302cffa2938f492784ba2f7b55faffa3 >
Run foss_min_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -4.178845850000000e+00 | -4.178845955000000e+00 | 8.500000000000000e-07 | 1.049999998059548e-07 | PASS |
| Eigenvalues | -1.739076790000000e+00 | -1.739077000000000e+00 | 8.700000000000000e-06 | 2.100000000559987e-07 | PASS |
| Hartree | 2.706538110000000e+00 | 2.706538100000000e+00 | 1.140000000000000e-06 | 9.999999939225290e-09 | PASS |
| Int[n*v_xc] | -1.309725360000000e+00 | -1.309725510000000e+00 | 1.000000000000000e-06 | 1.499999999765578e-07 | PASS |
| Exchange | -1.002376970000000e+00 | -1.002377180000000e+00 | 1.000000000000000e-06 | 2.100000000559987e-07 | PASS |
| Correlation | -4.057934000000000e-02 | -4.057932000000000e-02 | 1.000000000000000e-06 | -1.999999999641178e-08 | PASS |
| Kinetic | 5.869311600000000e-01 | 5.869315500000000e-01 | 1.120000000000000e-06 | -3.899999999612547e-07 | PASS |
| External | -6.429358850000000e+00 | -6.429358890000000e+00 | 1.610000000000000e-06 | 3.999999975690116e-08 | PASS |
| Dipole | -1.147150000000000e-06 | 0.000000000000000e+00 | 5.000000000000000e-06 | -1.147150000000000e-06 | PASS |