Input 18-mgga.04-ncbr.inp
Commits >
Commit 1bf2bc61d0085049d6bd7294e2825d85d95584e0 >
Run foss_cmake: [foss2022a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 6.950000000000000e-06 | 0.000000000000000e+00 | PASS |
| Total energy | -6.747299080000000e+00 | -6.747299079999999e+00 | 6.750000000000000e-14 | -8.881784197001252e-16 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.994546900000000e+00 | -2.994546900000000e+00 | 1.500000000000000e-07 | 4.440892098500626e-16 | PASS |
| Hartree energy | 4.615012500000000e+00 | 4.615012500000000e+00 | 2.310000000000000e-06 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -3.029259570000000e+00 | -3.029259570000000e+00 | 1.510000000000000e-07 | 4.440892098500626e-16 | PASS |
| Exchange energy | -2.166997910000000e+00 | -2.166997910000000e+00 | 2.170000000000000e-14 | 0.000000000000000e+00 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.076386193000000e+01 | 1.076386193000000e+01 | 1.080000000000000e-13 | -1.776356839400250e-15 | PASS |
| External energy | -1.995917692000000e+01 | -1.995917692000000e+01 | 2.000000000000000e-13 | -3.552713678800501e-15 | PASS |
| Eigenvalue [1] | -1.497273000000000e+00 | -1.497273000000000e+00 | 7.490000000000000e-06 | 0.000000000000000e+00 | PASS |