Input 04-lithium.01-ground_state.inp
Commits >
Commit 235dfa244e23366de619648bda83df5634b8df23 >
Run foss_mpi_omp_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -4.178869850000000e+00 | -4.178869200000000e+00 | 2.090000000000000e-06 | -6.499999996023575e-07 | PASS |
| Eigenvalues | -1.739099930000000e+00 | -1.739099250000000e+00 | 7.480000000000000e-07 | -6.800000000861672e-07 | PASS |
| Hartree | 2.706537500000000e+00 | 2.706538100000000e+00 | 1.140000000000000e-06 | -5.999999999062311e-07 | PASS |
| Int[n*v_xc] | -1.309727120000000e+00 | -1.309727120000000e+00 | 7.150000000000000e-08 | -2.220446049250313e-16 | PASS |
| Exchange | -1.002380300000000e+00 | -1.002380300000000e+00 | 5.010000000000001e-07 | 0.000000000000000e+00 | PASS |
| Correlation | -4.057923000000000e-02 | -4.057932000000000e-02 | 1.000000000000000e-06 | 9.000000000120023e-08 | PASS |
| Kinetic | 5.869461800000000e-01 | 5.869462100000000e-01 | 3.030000000000000e-07 | -3.000000003972048e-08 | PASS |
| External | -6.429394000000000e+00 | -6.429393980000000e+00 | 4.840000000000000e-07 | -1.999999987845058e-08 | PASS |
| Dipole | 8.426009999999999e-08 | 0.000000000000000e+00 | 5.000000000000000e-06 | 8.426009999999999e-08 | PASS |