Input 07-sic.02-scdm.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 2.710000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total energy | -2.092813107000000e+01 | -2.092809110000000e+01 | 4.390000000000000e-05 | -3.996999999955619e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.491553950000000e+00 | -5.491537399999999e+00 | 1.870000000000000e-05 | -1.655000000067020e-05 | PASS |
| Hartree energy | 1.818234918000000e+01 | 1.818233000000000e+01 | 9.090000000000000e-05 | 1.917999999889730e-05 | PASS |
| Int[n*v_xc] | -6.191489290000000e+00 | -6.191502320000000e+00 | 1.780000000000000e-05 | 1.302999999985843e-05 | PASS |
| Exchange energy | -3.445717230000000e+00 | -3.445722830000000e+00 | 9.010000000000000e-06 | 5.599999999716943e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.925540900000000e+00 | 7.925444940000000e+00 | 1.020000000000000e-04 | 9.595999999945093e-05 | PASS |
| External energy | -4.359029449000000e+01 | -4.359014637000000e+01 | 1.550000000000000e-04 | -1.481199999986416e-04 | PASS |
| Eigenvalue 1 | -1.070273000000000e+00 | -1.070268000000000e+00 | 5.500000000000000e-06 | -5.000000000032756e-06 | PASS |
| Eigenvalue 2 | -5.607160000000000e-01 | -5.607150000000000e-01 | 2.800000000000000e-05 | -1.000000000028756e-06 | PASS |
| Eigenvalue 3 | -5.603180000000000e-01 | -5.603170000000000e-01 | 2.800000000000000e-05 | -1.000000000028756e-06 | PASS |
| Eigenvalue 4 | -5.544710000000000e-01 | -5.544700000000000e-01 | 2.770000000000000e-04 | -1.000000000028756e-06 | PASS |