Input 35-slater_x.01-gs.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-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 | -1.497222920000000e+01 | -1.497222920000000e+01 | 7.490000000000000e-07 | 1.776356839400250e-15 | PASS |
| Exchange energy | -2.515657850000000e+00 | -2.515657850000000e+00 | 1.260000000000000e-07 | -4.440892098500626e-16 | PASS |
| Eigenvalue [1 up] | -8.864890000000000e-01 | -8.864980000000000e-01 | 4.430000000000000e-05 | 9.000000000036756e-06 | PASS |
| Eigenvalue [1 dn] | -1.053304000000000e+00 | -1.053304000000000e+00 | 5.270000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4 up] | -4.583110000000000e-01 | -4.583160000000000e-01 | 2.290000000000000e-05 | 4.999999999977245e-06 | PASS |
| Eigenvalue [4 dn] | -6.145490000000000e-01 | -6.145420000000000e-01 | 3.070000000000000e-05 | -6.999999999979245e-06 | PASS |