Input 18-mgga.06_nccs.inp
Commits >
Commit 1bf2bc61d0085049d6bd7294e2825d85d95584e0 >
Run intel_mpi_autotools: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.500000000000000e-14 | 0.000000000000000e+00 | PASS |
| Total energy | -4.827087920000000e+00 | -4.827087920000001e+00 | 4.830000000000000e-14 | 8.881784197001252e-16 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.178852150000000e+00 | -1.178852150000000e+00 | 5.890000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 3.610155790000000e+00 | 3.610155790000000e+00 | 1.810000000000000e-12 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -6.659950000000000e-03 | -6.659950000000000e-03 | 3.330000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Correlation energy | -4.473993000000000e-02 | -4.473993000000000e-02 | 4.470000000000000e-16 | 6.938893903907228e-18 | PASS |
| Kinetic energy | 8.030268220000000e+00 | 8.030268220000000e+00 | 8.030000000000000e-14 | 0.000000000000000e+00 | PASS |
| External energy | -1.642277335000000e+01 | -1.642277335000000e+01 | 8.210000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1] | -5.894260000000000e-01 | -5.894260000000000e-01 | 2.950000000000000e-05 | 0.000000000000000e+00 | PASS |