Input 04-lithium.01-ground_state.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_mpi_omp_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -4.178845380000000e+00 | -4.178845955000000e+00 | 8.500000000000000e-07 | 5.749999996140787e-07 | PASS |
| Eigenvalues | -1.739077400000000e+00 | -1.739077000000000e+00 | 8.700000000000000e-06 | -4.000000000115023e-07 | PASS |
| Hartree | 2.706537060000000e+00 | 2.706538100000000e+00 | 1.140000000000000e-06 | -1.039999999896679e-06 | PASS |
| Int[n*v_xc] | -1.309725130000000e+00 | -1.309725510000000e+00 | 1.000000000000000e-06 | 3.800000001330517e-07 | PASS |
| Exchange | -1.002376680000000e+00 | -1.002377180000000e+00 | 1.000000000000000e-06 | 5.000000000698890e-07 | PASS |
| Correlation | -4.057938000000000e-02 | -4.057932000000000e-02 | 1.000000000000000e-06 | -5.999999999617422e-08 | PASS |
| Kinetic | 5.869305300000000e-01 | 5.869315500000000e-01 | 1.120000000000000e-06 | -1.020000000018229e-06 | PASS |
| External | -6.429357430000000e+00 | -6.429358890000000e+00 | 1.610000000000000e-06 | 1.460000000008677e-06 | PASS |
| Dipole | 3.123260000000000e-07 | 0.000000000000000e+00 | 5.000000000000000e-06 | 3.123260000000000e-07 | PASS |