Input 05-carbon_dojo_pbesol.01-gs.inp
Commits >
Commit b7dcc99023940be2b83de00317ffa33e598f3f55 >
Run intel_autotools: [intel2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -1.551975421600000e+02 | -1.551972547500000e+02 | 3.160000000000000e-04 | -2.874099999985447e-04 | PASS |
| Eigenvalue [1up] | -1.452872700000000e+01 | -1.452874600000000e+01 | 2.140000000000000e-05 | 1.899999999999125e-05 | PASS |
| Occupation [1up] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1dn] | -1.166601100000000e+01 | -1.166605200000000e+01 | 4.460000000000000e-05 | 4.100000000129000e-05 | PASS |
| Occupation [1dn] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalue [2up] | -6.071904000000000e+00 | -6.071877000000000e+00 | 3.040000000000000e-05 | -2.700000000022129e-05 | PASS |
| Occupation [2up] | 6.666670000000000e-01 | 6.666670000000000e-01 | 3.330000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [2dn] | -3.466198000000000e+00 | -3.466197000000000e+00 | 1.730000000000000e-05 | -1.000000000139778e-06 | PASS |
| Occupation [2dn] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [3up] | -6.071904000000000e+00 | -6.071877000000000e+00 | 3.040000000000000e-05 | -2.700000000022129e-05 | PASS |
| Occupation [3up] | 6.666670000000000e-01 | 6.666670000000000e-01 | 3.330000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [3dn] | -3.466198000000000e+00 | -3.466197000000000e+00 | 1.730000000000000e-05 | -1.000000000139778e-06 | PASS |
| Occupation [3dn] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4up] | -6.071904000000000e+00 | -6.071877000000000e+00 | 3.040000000000000e-05 | -2.700000000022129e-05 | PASS |
| Occupation [4up] | 6.666670000000000e-01 | 6.666670000000000e-01 | 3.330000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4dn] | -3.466198000000000e+00 | -3.466197000000000e+00 | 1.730000000000000e-05 | -1.000000000139778e-06 | PASS |
| Occupation [4dn] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |