Input 07-sic.01-gs.inp
Commits >
Commit 94d58911903c32860449c62a795f2d74d19217f9 >
Run foss-cmake-zen4: [foss2023a-serial, foss-min]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -2.079711855000000e+01 | -2.079684332000000e+01 | 2.940000000000000e-04 | -2.752299999997376e-04 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.357657980000000e+00 | -5.357531500000000e+00 | 1.350000000000000e-04 | -1.264799999995958e-04 | PASS |
| Hartree energy | 1.803614255000000e+01 | 1.803583342000000e+01 | 3.340000000000000e-04 | 3.091300000015451e-04 | PASS |
| Int[n*v_xc] | -5.879624900000000e+00 | -5.879209980000000e+00 | 4.720000000000000e-04 | -4.149199999998743e-04 | PASS |
| Exchange energy | -3.282942920000000e+00 | -3.282713600000000e+00 | 2.540000000000000e-04 | -2.293199999998663e-04 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.815918740000000e+00 | 7.815781420000000e+00 | 1.470000000000000e-04 | 1.373200000003294e-04 | PASS |
| External energy | -4.336622384000000e+01 | -4.336579996000000e+01 | 4.570000000000000e-04 | -4.238799999995990e-04 | PASS |
| Eigenvalue 1 | -1.051629000000000e+00 | -1.051616000000000e+00 | 1.430000000000000e-05 | -1.300000000004076e-05 | PASS |
| Eigenvalue 2 | -5.424080000000000e-01 | -5.424040000000000e-01 | 2.710000000000000e-05 | -4.000000000004000e-06 | PASS |
| Eigenvalue 3 | -5.424010000000000e-01 | -5.423710000000000e-01 | 3.300000000000000e-05 | -2.999999999997449e-05 | PASS |
| Eigenvalue 4 | -5.423900000000000e-01 | -5.423660000000000e-01 | 2.710000000000000e-05 | -2.400000000002400e-05 | PASS |