Input 18-mgga.01-br89.inp
Commits >
Commit 32c00845502bbc3ac64555e3c727792a7ab72a6a >
Run GCI_intel_mpi_omp_autotools: [intel2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy (libxc5) | -6.750229740000000e+00 | -6.750229740000000e+00 | 3.380000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum (libxc5) | -2.998096100000000e+00 | -2.998096100000000e+00 | 1.500000000000000e-06 | 0.000000000000000e+00 | PASS |
| Hartree energy (libxc5) | 4.641603870000000e+00 | 4.641603870000000e+00 | 2.320000000000000e-07 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] (libxc5) | -3.071689770000000e+00 | -3.071689770000000e+00 | 1.540000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy (libxc5) | -2.181901300000000e+00 | -2.181901300000000e+00 | 1.090000000000000e-08 | 4.440892098500626e-16 | PASS |
| Kinetic energy (libxc5) | 1.084775135000000e+01 | 1.084775135000000e+01 | 5.420000000000000e-08 | 0.000000000000000e+00 | PASS |
| External energy (libxc5) | -2.005800189000000e+01 | -2.005800189000000e+01 | 1.000000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1] (libxc5) | -1.499048000000000e+00 | -1.499048000000000e+00 | 7.500000000000000e-06 | 2.220446049250313e-16 | PASS |
| energy_density | 1.310536628467270e+01 | 1.310568217277475e+01 | 3.470000000000000e-04 | -3.158881020492998e-04 | PASS |