Input 04-lithium.01-ground_state.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run intel_autotools: [intel2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -4.178845980000000e+00 | -4.178845955000000e+00 | 8.500000000000000e-07 | -2.500000029215244e-08 | PASS |
| Eigenvalues | -1.739077290000000e+00 | -1.739077000000000e+00 | 8.700000000000000e-06 | -2.900000000138903e-07 | PASS |
| Hartree | 2.706537720000000e+00 | 2.706538100000000e+00 | 1.140000000000000e-06 | -3.799999999110071e-07 | PASS |
| Int[n*v_xc] | -1.309725200000000e+00 | -1.309725510000000e+00 | 1.000000000000000e-06 | 3.100000001143854e-07 | PASS |
| Exchange | -1.002376810000000e+00 | -1.002377180000000e+00 | 1.000000000000000e-06 | 3.700000001938264e-07 | PASS |
| Correlation | -4.057937000000000e-02 | -4.057932000000000e-02 | 1.000000000000000e-06 | -4.999999999449889e-08 | PASS |
| Kinetic | 5.869310200000000e-01 | 5.869315500000000e-01 | 1.120000000000000e-06 | -5.299999999985872e-07 | PASS |
| External | -6.429358460000000e+00 | -6.429358890000000e+00 | 1.610000000000000e-06 | 4.299999991630443e-07 | PASS |
| Dipole | -4.873580000000000e-08 | 0.000000000000000e+00 | 5.000000000000000e-06 | -4.873580000000000e-08 | PASS |