Input 37-sternheimer_polarized.01-gs.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_cuda_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 | -1.806885320000000e+01 | -1.806885320000000e+01 | 9.030000000000000e-09 | 0.000000000000000e+00 | PASS |
| Exchange energy | -4.743574180000000e+00 | -4.743574180000000e+00 | 2.370000000000000e-07 | -8.881784197001252e-16 | PASS |
| Eigenvalue [1 up] | -1.695046000000000e+00 | -1.695052000000000e+00 | 8.480000000000000e-06 | 5.999999999950489e-06 | PASS |
| Eigenvalue [1 dn] | -1.688433000000000e+00 | -1.688439000000000e+00 | 8.440000000000001e-06 | 5.999999999728445e-06 | PASS |
| Eigenvalue [4 up] | -8.307610000000000e-01 | -8.307670000000000e-01 | 4.150000000000000e-05 | 6.000000000061512e-06 | PASS |
| Eigenvalue [4 dn] | -8.206990000000000e-01 | -8.207040000000000e-01 | 4.100000000000000e-05 | 5.000000000032756e-06 | PASS |