Input 07-carbon_dojo_lda.01-gs.inp
Commits >
Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 >
Run intel_mpi_omp_autotools: [intel2022a-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 | -1.553577544000000e+02 | -1.553577544000000e+02 | 7.770000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1up] | -1.445123500000000e+01 | -1.445123500000000e+01 | 7.230000000000000e-06 | 0.000000000000000e+00 | PASS |
| Occupation [1up] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1dn] | -1.181191700000000e+01 | -1.181191700000000e+01 | 5.910000000000000e-06 | 0.000000000000000e+00 | PASS |
| Occupation [1dn] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalue [2up] | -6.191026000000000e+00 | -6.191025999999999e+00 | 3.100000000000000e-05 | -8.881784197001252e-16 | PASS |
| Occupation [2up] | 6.666670000000000e-01 | 6.666670000000000e-01 | 3.330000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [2dn] | -3.800213000000000e+00 | -3.800000000000000e+00 | 1.900000000000000e+00 | -2.130000000000187e-04 | PASS |
| Occupation [2dn] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [3up] | -6.191026000000000e+00 | -6.191025999999999e+00 | 3.100000000000000e-05 | -8.881784197001252e-16 | PASS |
| Occupation [3up] | 6.666670000000000e-01 | 6.666670000000000e-01 | 3.330000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [3dn] | -3.800213000000000e+00 | -3.800000000000000e+00 | 1.900000000000000e+00 | -2.130000000000187e-04 | PASS |
| Occupation [3dn] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4up] | -6.191026000000000e+00 | -6.191025999999999e+00 | 3.100000000000000e-05 | -8.881784197001252e-16 | PASS |
| Occupation [4up] | 6.666670000000000e-01 | 6.666670000000000e-01 | 3.330000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4dn] | -3.800213000000000e+00 | -3.800000000000000e+00 | 1.900000000000000e+00 | -2.130000000000187e-04 | PASS |
| Occupation [4dn] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |