Input 32-photodoping.01-gs.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run intel_mpi_autotools: [intel2023a-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 | -3.210351642100000e+02 | -3.210351642200000e+02 | 1.610000000000000e-07 | 1.000000793283107e-08 | PASS |
| Ion-ion energy | -2.921289898800000e+02 | -2.921289898800000e+02 | 5.370000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.431170487000000e+01 | -1.431170487000000e+01 | 7.160000000000001e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 2.648438346000000e+01 | 2.648505053000000e+01 | 5.000000000000000e+00 | -6.670699999986596e-04 | PASS |
| Exchange energy | -1.071860274300000e+02 | -1.071860274300000e+02 | 5.360000000000000e-08 | 0.000000000000000e+00 | PASS |
| Correlation energy | -1.083241590000000e+01 | -1.083241590000000e+01 | 5.420000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 2.324520528200000e+02 | 2.324520528200000e+02 | 1.160000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -1.698240312800000e+02 | -1.698240312800000e+02 | 8.490000000000000e-08 | 0.000000000000000e+00 | PASS |
| Electron Fermi energy | 6.972354000000000e+00 | 6.972353999999999e+00 | 3.490000000000000e-05 | 8.881784197001252e-16 | PASS |
| Hole Fermi energy | 1.129911900000000e+01 | 1.129911900000000e+01 | 5.650000000000000e-08 | -1.776356839400250e-15 | PASS |