Input 07-sic.01-gs.inp
Commits >
Commit eddb1a976bbe1f1b2f6bb64793dd776e6572a2b5 >
Run intel_mpi_autotools: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 5.000000000000000e-01 | 2.500000000000000e+00 | 5.000000000000000e-01 | PASS |
| Total energy | -2.079879294000000e+01 | -2.079863452000000e+01 | 1.910000000000000e-04 | -1.584199999982161e-04 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.358395590000000e+00 | -5.358280375000000e+00 | 1.360000000000000e-04 | -1.152150000001129e-04 | PASS |
| Hartree energy | 1.803766515000000e+01 | 1.803741040000000e+01 | 2.890000000000000e-04 | 2.547499999963065e-04 | PASS |
| Int[n*v_xc] | -5.880555150000000e+00 | -5.880130274999999e+00 | 4.850000000000000e-04 | -4.248750000011015e-04 | PASS |
| Exchange energy | -3.283287360000000e+00 | -3.283067635000000e+00 | 2.440000000000000e-04 | -2.197250000000039e-04 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.809051450000000e+00 | 7.808949300000000e+00 | 1.200000000000000e-04 | 1.021500000000231e-04 | PASS |
| External energy | -4.336223645000000e+01 | -4.336200380000000e+01 | 2.710000000000000e-04 | -2.326500000009446e-04 | PASS |
| Eigenvalue 1 | -1.050885000000000e+00 | -1.050868000000000e+00 | 1.980000000000000e-05 | -1.700000000015578e-05 | PASS |
| Eigenvalue 2 | -5.427760000000000e-01 | -5.427870000000000e-01 | 2.710000000000000e-05 | 1.099999999998325e-05 | PASS |
| Eigenvalue 3 | -5.427710000000000e-01 | -5.427440000000000e-01 | 3.080000000000000e-05 | -2.699999999999925e-05 | PASS |
| Eigenvalue 4 | -5.427660000000000e-01 | -5.427419999999999e-01 | 2.810000000000000e-05 | -2.400000000002400e-05 | PASS |