Input 07-sic.01-gs.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss-cmake: [foss2022a-serial, foss-full]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -2.079710471000000e+01 | -2.079684332000000e+01 | 2.940000000000000e-04 | -2.613899999985847e-04 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.357651620000000e+00 | -5.357531500000000e+00 | 1.350000000000000e-04 | -1.201200000000568e-04 | PASS |
| Hartree energy | 1.803613364000000e+01 | 1.803583342000000e+01 | 3.340000000000000e-04 | 3.002199999997401e-04 | PASS |
| Int[n*v_xc] | -5.879621770000000e+00 | -5.879242529999999e+00 | 4.370000000000000e-04 | -3.792400000008911e-04 | PASS |
| Exchange energy | -3.282941220000000e+00 | -3.282713600000000e+00 | 2.540000000000000e-04 | -2.276199999999839e-04 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.815911570000000e+00 | 7.815781420000000e+00 | 1.470000000000000e-04 | 1.301500000003841e-04 | PASS |
| External energy | -4.336620940000000e+01 | -4.336579996000000e+01 | 4.570000000000000e-04 | -4.094399999985399e-04 | PASS |
| Eigenvalue 1 | -1.051628000000000e+00 | -1.051616000000000e+00 | 1.430000000000000e-05 | -1.200000000012302e-05 | PASS |
| Eigenvalue 2 | -5.424080000000000e-01 | -5.424040000000000e-01 | 2.710000000000000e-05 | -4.000000000004000e-06 | PASS |
| Eigenvalue 3 | -5.424000000000000e-01 | -5.423710000000000e-01 | 3.300000000000000e-05 | -2.899999999994574e-05 | PASS |
| Eigenvalue 4 | -5.423890000000000e-01 | -5.423660000000000e-01 | 2.710000000000000e-05 | -2.299999999999525e-05 | PASS |