Input 07-sic.01-gs.inp
Commits >
Commit eddb1a976bbe1f1b2f6bb64793dd776e6572a2b5 >
Run foss_cmake: [foss2023a-mpi, foss-full-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 | -2.079876854000000e+01 | -2.079863452000000e+01 | 1.910000000000000e-04 | -1.340200000008451e-04 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.358383300000000e+00 | -5.358280375000000e+00 | 1.360000000000000e-04 | -1.029250000001980e-04 | PASS |
| Hartree energy | 1.803765085000000e+01 | 1.803741040000000e+01 | 2.890000000000000e-04 | 2.404499999961729e-04 | PASS |
| Int[n*v_xc] | -5.880550500000000e+00 | -5.880130274999999e+00 | 4.850000000000000e-04 | -4.202250000009400e-04 | PASS |
| Exchange energy | -3.283284890000000e+00 | -3.283067635000000e+00 | 2.440000000000000e-04 | -2.172549999999163e-04 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.809039770000000e+00 | 7.808949300000000e+00 | 1.200000000000000e-04 | 9.046999999995364e-05 | PASS |
| External energy | -4.336221311000000e+01 | -4.336200380000000e+01 | 2.710000000000000e-04 | -2.093100000024606e-04 | PASS |
| Eigenvalue 1 | -1.050883000000000e+00 | -1.050868000000000e+00 | 1.980000000000000e-05 | -1.500000000009827e-05 | PASS |
| Eigenvalue 2 | -5.427750000000000e-01 | -5.427870000000000e-01 | 2.710000000000000e-05 | 1.200000000001200e-05 | PASS |
| Eigenvalue 3 | -5.427700000000000e-01 | -5.427440000000000e-01 | 3.080000000000000e-05 | -2.599999999997049e-05 | PASS |
| Eigenvalue 4 | -5.427640000000000e-01 | -5.427419999999999e-01 | 2.810000000000000e-05 | -2.200000000007751e-05 | PASS |