Input 07-sic.02-scdm.inp
Commits >
Commit 9972eae3cc35bad71f44bb929051f5e204f853a2 >
Run foss_cmake: [foss2022a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 2.710000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total energy | -2.092989921000000e+01 | -2.092987250000000e+01 | 4.040000000000000e-05 | -2.671000000020740e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.492230000000000e+00 | -5.492221640000000e+00 | 1.530000000000000e-05 | -8.359999999818513e-06 | PASS |
| Hartree energy | 1.818365114000000e+01 | 1.818364180000000e+01 | 1.640000000000000e-05 | 9.339999998303483e-06 | PASS |
| Int[n*v_xc] | -6.192083760000000e+00 | -6.192099470000000e+00 | 1.880000000000000e-05 | 1.570999999955802e-05 | PASS |
| Exchange energy | -3.446101830000000e+00 | -3.446109045000000e+00 | 8.700000000000000e-06 | 7.215000000115879e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.918817510000000e+00 | 7.918725559999999e+00 | 1.060000000000000e-04 | 9.195000000072895e-05 | PASS |
| External energy | -4.358627074000000e+01 | -4.358613096000001e+01 | 1.630000000000000e-04 | -1.397799999978133e-04 | PASS |
| Eigenvalue 1 | -1.069520000000000e+00 | -1.069520000000000e+00 | 5.350000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -5.610860000000000e-01 | -5.610860000000000e-01 | 2.810000000000000e-05 | 0.000000000000000e+00 | 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 |