Input 32-photodoping.01-gs.inp
Commits >
Commit 4e4258e65e606bf002e3af34a10a78b31d6cc70d >
Run foss_cmake: [foss2022a-mpi, foss-full-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 | -3.210390438100000e+02 | -3.210390438050000e+02 | 5.500000000000000e-09 | -5.000003966415534e-09 | PASS |
| Ion-ion energy | -2.921289898800000e+02 | -2.921289898800000e+02 | 5.370000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.430337622000000e+01 | -1.430337622000000e+01 | 7.150000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 2.649839020000000e+01 | 2.648505053000000e+01 | 5.000000000000000e+00 | 1.333967000000058e-02 | PASS |
| Exchange energy | -1.072020054300000e+02 | -1.072020054300000e+02 | 5.360000000000000e-08 | 0.000000000000000e+00 | PASS |
| Correlation energy | -1.083139125000000e+01 | -1.083139125000000e+01 | 5.420000000000000e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 2.324559952900000e+02 | 2.324559952950000e+02 | 5.500000000000000e-09 | -5.000003966415534e-09 | PASS |
| External energy | -1.698309432100000e+02 | -1.698309432200000e+02 | 8.490000000000000e-08 | 1.000000793283107e-08 | PASS |
| Electron Fermi energy | 6.973216000000000e+00 | 6.973216000000000e+00 | 3.490000000000000e-05 | 0.000000000000000e+00 | PASS |
| Hole Fermi energy | 1.127814200000000e+01 | 1.127814200000000e+01 | 5.640000000000000e-06 | 1.776356839400250e-15 | PASS |