Input 07-sic.01-gs.inp
Commits >
Commit b1773e3237a9e3fe1d68ecd7146c17ebbd95a961 >
Run GCI_foss_mpi_omp_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -2.079712689000000e+01 | -2.079684332000000e+01 | 2.940000000000000e-04 | -2.835700000005659e-04 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.357663120000000e+00 | -5.357531500000000e+00 | 1.350000000000000e-04 | -1.316199999994438e-04 | PASS |
| Hartree energy | 1.803614617000000e+01 | 1.803583342000000e+01 | 3.340000000000000e-04 | 3.127499999990846e-04 | PASS |
| Int[n*v_xc] | -5.879625730000000e+00 | -5.879242529999999e+00 | 4.370000000000000e-04 | -3.832000000008051e-04 | PASS |
| Exchange energy | -3.282943330000000e+00 | -3.282713600000000e+00 | 2.540000000000000e-04 | -2.297300000000391e-04 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.815921190000000e+00 | 7.815781420000000e+00 | 1.470000000000000e-04 | 1.397700000005386e-04 | PASS |
| External energy | -4.336622926000000e+01 | -4.336579996000000e+01 | 4.570000000000000e-04 | -4.292999999933045e-04 | PASS |
| Eigenvalue 1 | -1.051630000000000e+00 | -1.051616000000000e+00 | 1.430000000000000e-05 | -1.400000000018053e-05 | PASS |
| Eigenvalue 2 | -5.424090000000000e-01 | -5.424040000000000e-01 | 2.710000000000000e-05 | -5.000000000032756e-06 | PASS |
| Eigenvalue 3 | -5.424020000000001e-01 | -5.423710000000000e-01 | 3.300000000000000e-05 | -3.100000000000325e-05 | PASS |
| Eigenvalue 4 | -5.423910000000000e-01 | -5.423660000000000e-01 | 2.710000000000000e-05 | -2.499999999994174e-05 | PASS |