Input 07-sic.02-scdm.inp
Commits >
Commit a207e10cd726e9ee7bae9ea565d18a80e5fdcb20 >
Run foss-cmake-zen4: [foss2023a-serial, foss-full]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 2.710000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total energy | -2.092990770000000e+01 | -2.092987250000000e+01 | 4.040000000000000e-05 | -3.520000000278856e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.492235310000000e+00 | -5.492221640000000e+00 | 1.530000000000000e-05 | -1.366999999952156e-05 | PASS |
| Hartree energy | 1.818365506000000e+01 | 1.818364180000000e+01 | 1.640000000000000e-05 | 1.325999999934879e-05 | PASS |
| Int[n*v_xc] | -6.192085260000000e+00 | -6.192099470000000e+00 | 1.880000000000000e-05 | 1.420999999979244e-05 | PASS |
| Exchange energy | -3.446102600000000e+00 | -3.446109045000000e+00 | 8.700000000000000e-06 | 6.444999999910550e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.918820620000000e+00 | 7.918725559999999e+00 | 1.060000000000000e-04 | 9.506000000047976e-05 | PASS |
| External energy | -4.358627699000000e+01 | -4.358613096000001e+01 | 1.630000000000000e-04 | -1.460299999962444e-04 | PASS |
| Eigenvalue 1 | -1.069520000000000e+00 | -1.069520000000000e+00 | 5.350000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -5.610870000000000e-01 | -5.610860000000000e-01 | 2.810000000000000e-05 | -1.000000000028756e-06 | PASS |
| Eigenvalue 3 | -5.606880000000000e-01 | -5.606880000000000e-01 | 2.800000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 | -5.548220000000000e-01 | -5.548210000000000e-01 | 2.770000000000000e-05 | -1.000000000028756e-06 | PASS |