Input 04-lithium.01-ground_state.inp
Commits >
Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -4.178869710000000e+00 | -4.178869520000000e+00 | 3.740000000000000e-07 | -1.899999997334589e-07 | PASS |
| Eigenvalues | -1.739099820000000e+00 | -1.739099660000000e+00 | 2.150000000000000e-07 | -1.600000001378277e-07 | PASS |
| Hartree | 2.706537470000000e+00 | 2.706538100000000e+00 | 1.140000000000000e-06 | -6.300000001679962e-07 | PASS |
| Int[n*v_xc] | -1.309727120000000e+00 | -1.309727120000000e+00 | 7.150000000000000e-08 | -2.220446049250313e-16 | PASS |
| Exchange | -1.002380310000000e+00 | -1.002380280000000e+00 | 1.040000000000000e-07 | -2.999999981767587e-08 | PASS |
| Correlation | -4.057923000000000e-02 | -4.057932000000000e-02 | 1.000000000000000e-06 | 9.000000000120023e-08 | PASS |
| Kinetic | 5.869462500000000e-01 | 5.869460700000000e-01 | 3.190000000000000e-07 | 1.800000000162782e-07 | PASS |
| External | -6.429394050000000e+00 | -6.429393800000000e+00 | 4.560000000000000e-07 | -2.500000002569891e-07 | PASS |
| Dipole | 2.648430000000000e-07 | 0.000000000000000e+00 | 5.000000000000000e-06 | 2.648430000000000e-07 | PASS |