Input 36-kli_x.02-gs_spinors.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Run foss_mpi_opt_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 2.960000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total energy | -1.497404041000000e+01 | -1.497404058500000e+01 | 1.920000000000000e-07 | 1.750000002687102e-07 | PASS |
| Exchange energy | -2.491542350000000e+00 | -2.491542360000000e+00 | 1.250000000000000e-07 | 9.999999939225290e-09 | PASS |
| Eigenvalue [1] | -1.069715000000000e+00 | -1.069715000000000e+00 | 5.350000000000000e-06 | 0.000000000000000e+00 | PASS |
| Sz [1] | -5.000000000000000e-01 | -5.000000000000000e-01 | 2.500000000000000e+00 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4] | -6.318680000000000e-01 | -6.318680000000000e-01 | 3.160000000000000e-05 | 0.000000000000000e+00 | PASS |
| Sz [4] | -5.000000000000000e-01 | -5.000000000000000e-01 | 2.500000000000000e+00 | 0.000000000000000e+00 | PASS |
| Eigenvalue [6] | -3.897060000000000e-01 | -3.897060000000000e-01 | 1.950000000000000e-05 | 0.000000000000000e+00 | PASS |
| Sz [6] | 5.000000000000000e-01 | 5.000000000000000e-01 | 2.500000000000000e+00 | 0.000000000000000e+00 | PASS |