Input 05-carbon_dojo_pbesol.01-gs.inp
Commits >
Commit 32c00845502bbc3ac64555e3c727792a7ab72a6a >
Run GCI_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 | -1.551969673300000e+02 | -1.551972547500000e+02 | 3.160000000000000e-04 | 2.874200000064775e-04 | PASS |
| Eigenvalue [1up] | -1.452876600000000e+01 | -1.452874600000000e+01 | 2.140000000000000e-05 | -1.999999999924285e-05 | PASS |
| Occupation [1up] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1dn] | -1.166609200000000e+01 | -1.166605200000000e+01 | 4.460000000000000e-05 | -4.000000000026205e-05 | PASS |
| Occupation [1dn] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalue [2up] | -6.071851000000000e+00 | -6.071877000000000e+00 | 3.040000000000000e-05 | 2.600000000008151e-05 | PASS |
| Occupation [2up] | 6.666670000000000e-01 | 6.666670000000000e-01 | 3.330000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [2dn] | -3.466196000000000e+00 | -3.466197000000000e+00 | 1.730000000000000e-05 | 9.999999996956888e-07 | PASS |
| Occupation [2dn] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [3up] | -6.071851000000000e+00 | -6.071877000000000e+00 | 3.040000000000000e-05 | 2.600000000008151e-05 | PASS |
| Occupation [3up] | 6.666670000000000e-01 | 6.666670000000000e-01 | 3.330000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [3dn] | -3.466196000000000e+00 | -3.466197000000000e+00 | 1.730000000000000e-05 | 9.999999996956888e-07 | PASS |
| Occupation [3dn] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4up] | -6.071851000000000e+00 | -6.071877000000000e+00 | 3.040000000000000e-05 | 2.600000000008151e-05 | PASS |
| Occupation [4up] | 6.666670000000000e-01 | 6.666670000000000e-01 | 3.330000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4dn] | -3.466196000000000e+00 | -3.466197000000000e+00 | 1.730000000000000e-05 | 9.999999996956888e-07 | PASS |
| Occupation [4dn] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |