Input 42-full_potential_anc.02-sc-zora.inp
Commits >
Commit 8f70c6ee77762d8b3d61df63beb761c1a94f9b18 >
Run foss-cmake-zen4: [foss2023a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Total energy | -5.058412400000000e-01 | -5.058410500000000e-01 | 2.530000000000000e-07 | -1.899999999555035e-07 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.058412400000000e-01 | -5.058410500000000e-01 | 2.530000000000000e-07 | -1.899999999555035e-07 | PASS |
| Hartree energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 5.195693100000000e-01 | 5.195693100000000e-01 | 5.200000000000000e-15 | 0.000000000000000e+00 | PASS |
| External energy | -1.025410550000000e+00 | -1.025410550000000e+00 | 1.030000000000000e-14 | 2.220446049250313e-16 | PASS |
| Eigenvalue 1 | -5.058410000000000e-01 | -5.058410000000000e-01 | 2.530000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -9.169700000000000e-02 | -9.170300000000001e-02 | 4.590000000000000e-05 | 6.000000000006001e-06 | PASS |
| Eigenvalue 3 | -9.168600000000000e-02 | -9.170200000000001e-02 | 4.590000000000000e-05 | 1.600000000000212e-05 | PASS |