Input 04-lithium.01-ground_state.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run autotools_foss_mpi_omp: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -4.178869250000000e+00 | -4.178869520000000e+00 | 3.740000000000000e-07 | 2.700000001354397e-07 | PASS |
| Eigenvalues | -1.739099550000000e+00 | -1.739099660000000e+00 | 2.150000000000000e-07 | 1.099999999976120e-07 | PASS |
| Hartree | 2.706537270000000e+00 | 2.706538100000000e+00 | 1.140000000000000e-06 | -8.299999998406804e-07 | PASS |
| Int[n*v_xc] | -1.309727060000000e+00 | -1.309727120000000e+00 | 7.150000000000000e-08 | 5.999999985739635e-08 | PASS |
| Exchange | -1.002380230000000e+00 | -1.002380280000000e+00 | 1.040000000000000e-07 | 5.000000014021566e-08 | PASS |
| Correlation | -4.057925000000000e-02 | -4.057932000000000e-02 | 1.000000000000000e-06 | 7.000000000478845e-08 | PASS |
| Kinetic | 5.869460000000000e-01 | 5.869460700000000e-01 | 3.190000000000000e-07 | -7.000000001866624e-08 | PASS |
| External | -6.429393650000000e+00 | -6.429393800000000e+00 | 4.560000000000000e-07 | 1.499999999765578e-07 | PASS |
| Dipole | -1.372500000000000e-07 | 0.000000000000000e+00 | 5.000000000000000e-06 | -1.372500000000000e-07 | PASS |