Input 18-mgga.07-ncbr_explicit.inp
Commits >
Commit 9972eae3cc35bad71f44bb929051f5e204f853a2 >
Run intel_mpi_omp_autotools: [intel2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 2.950000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total energy | -6.747108060000000e+00 | -6.747108060000000e+00 | 6.750000000000000e-14 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.994426610000000e+00 | -2.994426610000000e+00 | 1.500000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 4.615027210000000e+00 | 4.615027210000000e+00 | 2.310000000000000e-07 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -3.029070320000000e+00 | -3.029070320000000e+00 | 1.510000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -2.166771140000000e+00 | -2.166771140000000e+00 | 1.080000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.076402974000000e+01 | 1.076402974000000e+01 | 5.380000000000000e-08 | 0.000000000000000e+00 | PASS |
| External energy | -1.995934729000000e+01 | -1.995934729000000e+01 | 9.980000000000001e-09 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1] | -1.497213000000000e+00 | -1.497213000000000e+00 | 7.490000000000000e-06 | 0.000000000000000e+00 | PASS |