Input 39-adsic.01-unpolarized.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_cmake: [foss2023a-mpi, foss-full-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 | -2.897328320000000e+00 | -2.897328320000000e+00 | 1.450000000000000e-07 | -4.440892098500626e-16 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.882278190000000e+00 | -1.882278190000000e+00 | 9.410000000000000e-08 | -2.220446049250313e-16 | PASS |
| Hartree energy | 2.044485990000000e+00 | 2.044485990000000e+00 | 1.020000000000000e-07 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -2.109224420000000e+00 | -2.109224420000000e+00 | 1.050000000000000e-09 | 0.000000000000000e+00 | PASS |
| Exchange energy | -1.022243000000000e+00 | -1.022243000000000e+00 | 5.110000000000000e-06 | 0.000000000000000e+00 | PASS |
| Correlation energy | -5.754556000000000e-02 | -5.754556000000000e-02 | 2.880000000000000e-07 | -6.938893903907228e-18 | PASS |
| Kinetic energy | 2.756452470000000e+00 | 2.756452470000000e+00 | 1.380000000000000e-07 | 4.440892098500626e-16 | PASS |
| External energy | -6.618478070000000e+00 | -6.618478070000000e+00 | 3.310000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1] | -9.411389999999999e-01 | -9.411389999999999e-01 | 4.710000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [2] | -9.640600000000001e-02 | -5.177800000000000e-01 | 4.640000000000000e-01 | 4.213740000000000e-01 | PASS |