Input 07-sic.01-gs.inp
Commits >
Commit 84a224bff1cd011cf170e791fd9a54d358367d33 >
Run foss-serial-debug: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -2.079880752000000e+01 | -2.079877188000000e+01 | 3.970000000000000e-05 | -3.564000000011447e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.358403410000000e+00 | -5.358393790000000e+00 | 1.080000000000000e-05 | -9.620000000154505e-06 | PASS |
| Hartree energy | 1.803767309000000e+01 | 1.803765340000000e+01 | 2.170000000000000e-05 | 1.968999999846233e-05 | PASS |
| Int[n*v_xc] | -5.880557920000000e+00 | -5.880564305000000e+00 | 7.450000000000000e-06 | 6.384999999831109e-06 | PASS |
| Exchange energy | -3.283288930000000e+00 | -3.283288990000000e+00 | 3.190000000000000e-07 | 6.000000007944095e-08 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.809057800000000e+00 | 7.808949565000000e+00 | 1.190000000000000e-04 | 1.082349999999010e-04 | PASS |
| External energy | -4.336224924000000e+01 | -4.336208538000000e+01 | 1.810000000000000e-04 | -1.638600000006818e-04 | PASS |
| Eigenvalue 1 | -1.050886000000000e+00 | -1.050882000000000e+00 | 5.250000000000000e-06 | -3.999999999892978e-06 | PASS |
| Eigenvalue 2 | -5.427770000000000e-01 | -5.427770000000000e-01 | 2.710000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | -5.427720000000000e-01 | -5.427720000000000e-01 | 2.710000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 | -5.427670000000000e-01 | -5.427670000000000e-01 | 2.710000000000000e-05 | 0.000000000000000e+00 | PASS |