Input 04-carbon_dojo_psml.01-gs.inp
Commits >
Commit c9606f298ccf4e57d14167459d26815f7508aa3e >
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 | -1.561437884800000e+02 | -1.561437884800000e+02 | 7.810000000000000e-08 | -2.842170943040401e-14 | PASS |
| Eigenvalue [1up] | -1.465051100000000e+01 | -1.465051700000000e+01 | 7.330000000000000e-06 | 5.999999999062311e-06 | PASS |
| Occupation [1up] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1dn] | -1.170879600000000e+01 | -1.170879900000000e+01 | 5.850000000000000e-06 | 3.000000001307512e-06 | PASS |
| Occupation [1dn] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalue [2up] | -6.137048000000000e+00 | -6.137053000000000e+00 | 3.070000000000000e-05 | 4.999999999810711e-06 | PASS |
| Occupation [2up] | 6.666670000000000e-01 | 6.666670000000000e-01 | 3.330000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [2dn] | -3.481082000000000e+00 | -3.481086000000000e+00 | 1.740000000000000e-05 | 4.000000000115023e-06 | PASS |
| Occupation [2dn] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [3up] | -6.137047000000000e+00 | -6.137052000000000e+00 | 3.070000000000000e-05 | 4.999999999810711e-06 | PASS |
| Occupation [3up] | 6.666670000000000e-01 | 6.666670000000000e-01 | 3.330000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [3dn] | -3.481082000000000e+00 | -3.481085000000000e+00 | 1.740000000000000e-05 | 2.999999999975245e-06 | PASS |
| Occupation [3dn] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4up] | -6.137047000000000e+00 | -6.137052000000000e+00 | 3.070000000000000e-05 | 4.999999999810711e-06 | PASS |
| Occupation [4up] | 6.666670000000000e-01 | 6.666670000000000e-01 | 3.330000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4dn] | -3.481080000000000e+00 | -3.481083000000000e+00 | 1.740000000000000e-05 | 2.999999999975245e-06 | PASS |
| Occupation [4dn] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |