Input 04-carbon_dojo_psml.01-gs.inp
Commits >
Commit 16a288d93f4684890591c6dab8ffeadb82c84e9a >
Run foss_cmake: [foss2022a-serial, foss-full]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -1.561438232600000e+02 | -1.561438232600000e+02 | 7.810000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1up] | -1.465051700000000e+01 | -1.465051700000000e+01 | 7.330000000000000e-06 | -1.776356839400250e-15 | PASS |
| Occupation [1up] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1dn] | -1.170879900000000e+01 | -1.170879900000000e+01 | 5.850000000000000e-06 | 0.000000000000000e+00 | PASS |
| Occupation [1dn] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalue [2up] | -6.137053000000000e+00 | -6.137053000000000e+00 | 3.070000000000000e-05 | 0.000000000000000e+00 | PASS |
| Occupation [2up] | 6.666670000000000e-01 | 6.666670000000000e-01 | 3.330000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [2dn] | -3.481086000000000e+00 | -3.481086000000000e+00 | 1.740000000000000e-05 | 0.000000000000000e+00 | PASS |
| Occupation [2dn] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [3up] | -6.137052000000000e+00 | -6.137052000000000e+00 | 3.070000000000000e-05 | 0.000000000000000e+00 | PASS |
| Occupation [3up] | 6.666670000000000e-01 | 6.666670000000000e-01 | 3.330000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [3dn] | -3.481085000000000e+00 | -3.481085000000000e+00 | 1.740000000000000e-05 | -4.440892098500626e-16 | PASS |
| Occupation [3dn] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4up] | -6.137052000000000e+00 | -6.137052000000000e+00 | 3.070000000000000e-05 | 0.000000000000000e+00 | PASS |
| Occupation [4up] | 6.666670000000000e-01 | 6.666670000000000e-01 | 3.330000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4dn] | -3.481083000000000e+00 | -3.481083000000000e+00 | 1.740000000000000e-05 | 0.000000000000000e+00 | PASS |
| Occupation [4dn] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |