Input 39-adsic.02-polarized.inp
Commits >
Commit 9a893b9dbe73f1d3f49cd24e2707361da541a5ca >
Run intel-parallel-debug: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 4.640000000000000e-01 | 0.000000000000000e+00 | PASS |
| Total energy | -2.857632040000000e+00 | -2.857632040000000e+00 | 1.430000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.856009310000000e+00 | -1.856009310000000e+00 | 9.280000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 2.017626580000000e+00 | 2.017626580000000e+00 | 1.010000000000000e-07 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -2.082080990000000e+00 | -2.082080990000000e+00 | 2.080000000000000e-14 | 0.000000000000000e+00 | PASS |
| Exchange energy | -1.008813290000000e+00 | -1.008813290000000e+00 | 5.040000000000000e-08 | 0.000000000000000e+00 | PASS |
| Correlation energy | -5.726385000000000e-02 | -5.726384000000000e-02 | 2.860000000000000e-07 | -9.999999994736442e-09 | PASS |
| Kinetic energy | 2.663518960000000e+00 | 2.663518960000000e+00 | 2.660000000000000e-14 | 4.440892098500626e-16 | PASS |
| External energy | -6.472700230000000e+00 | -6.472700230000000e+00 | 3.240000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1 - up] | -9.280050000000000e-01 | -9.280030000000000e-01 | 4.640000000000000e-05 | -1.999999999946489e-06 | PASS |
| Eigenvalue [2 - dn] | -9.575500000000001e-02 | -9.575500000000001e-02 | 4.790000000000000e-05 | 0.000000000000000e+00 | PASS |