Input 06-carbon_dojo_pbe.01-gs.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -1.559708245600000e+02 | -1.559708245600000e+02 | 7.800000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1up] | -1.433555800000000e+01 | -1.433555800000000e+01 | 7.170000000000000e-06 | 0.000000000000000e+00 | PASS |
| Occupation [1up] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1dn] | -1.135960600000000e+01 | -1.135960600000000e+01 | 5.680000000000000e-06 | 0.000000000000000e+00 | PASS |
| Occupation [1dn] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalue [2up] | -5.772830000000000e+00 | -5.772560000000000e+00 | 2.890000000000000e-04 | -2.699999999995484e-04 | PASS |
| Occupation [2up] | 6.666670000000000e-01 | 6.666670000000000e-01 | 3.330000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [2dn] | -3.027786000000000e+00 | -3.027786000000000e+00 | 1.510000000000000e-05 | 0.000000000000000e+00 | PASS |
| Occupation [2dn] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [3up] | -5.772830000000000e+00 | -5.772560000000000e+00 | 2.890000000000000e-04 | -2.699999999995484e-04 | PASS |
| Occupation [3up] | 6.666670000000000e-01 | 6.666670000000000e-01 | 3.330000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [3dn] | -3.027786000000000e+00 | -3.027786000000000e+00 | 1.510000000000000e-05 | 0.000000000000000e+00 | PASS |
| Occupation [3dn] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4up] | -5.772830000000000e+00 | -5.772560000000000e+00 | 2.890000000000000e-04 | -2.699999999995484e-04 | PASS |
| Occupation [4up] | 6.666670000000000e-01 | 6.666670000000000e-01 | 3.330000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4dn] | -3.027786000000000e+00 | -3.027786000000000e+00 | 1.510000000000000e-05 | 0.000000000000000e+00 | PASS |
| Occupation [4dn] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |