Input 36-kli_x.01-gs.inp
Commits >
Commit 235dfa244e23366de619648bda83df5634b8df23 >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -1.497403591000000e+01 | -1.497403591000000e+01 | 7.490000000000000e-08 | 0.000000000000000e+00 | PASS |
| Exchange energy | -2.491542270000000e+00 | -2.491542270000000e+00 | 1.250000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1 up] | -8.114620000000000e-01 | -8.114620000000000e-01 | 4.060000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1 dn] | -1.029051000000000e+00 | -1.029051000000000e+00 | 5.150000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4 up] | -3.897060000000000e-01 | -3.897060000000000e-01 | 1.950000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4 dn] | -5.912030000000000e-01 | -5.912030000000000e-01 | 2.960000000000000e-05 | 0.000000000000000e+00 | PASS |