Input 09-spinors.02-rmmdiis.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
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 | -1.766472700000000e-01 | -1.766472700000000e-01 | 8.830000000000000e-08 | 0.000000000000000e+00 | PASS |
| External energy | -3.027406400000000e-01 | -3.027406400000000e-01 | 1.510000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue | -8.550099999999999e-02 | -8.549600000000002e-02 | 4.270000000000000e-05 | -4.999999999977245e-06 | PASS |
| <Sx> | 3.536000000000000e-01 | 3.536000000000000e-01 | 1.770000000000000e-03 | 0.000000000000000e+00 | PASS |
| <Sy> | 3.536000000000000e-01 | 3.536000000000000e-01 | 1.770000000000000e-03 | 0.000000000000000e+00 | PASS |
| <Sz> | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| mx | 7.071070000000000e-01 | 7.071070000000000e-01 | 3.540000000000000e-05 | 0.000000000000000e+00 | PASS |
| my | 7.071070000000000e-01 | 7.071070000000000e-01 | 3.540000000000000e-05 | 0.000000000000000e+00 | PASS |
| mz | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |