Input 08-vdw_ts.01-gs.inp
Commits >
Commit 6099f031302cffa2938f492784ba2f7b55faffa3 >
Run foss_mpi_opt_autotools: [foss2023a-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 | -2.874881045000000e+01 | -2.874881045000000e+01 | 1.440000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 2.663589006000000e+01 | 2.663589006000000e+01 | 1.330000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -7.568388320000000e+00 | -7.568388320000000e+00 | 3.780000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 5.016731445000000e+01 | 5.016731445000000e+01 | 2.510000000000000e-07 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -9.955933280000000e+00 | -9.955933280000000e+00 | 4.980000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -6.711479800000000e+00 | -6.711479799999999e+00 | 3.360000000000000e-06 | -8.881784197001252e-16 | PASS |
| Correlation energy | -8.927828700000000e-01 | -8.927826700000000e-01 | 4.460000000000000e-07 | -2.000000000057511e-07 | PASS |
| van der Waals energy | -6.683500000000000e-04 | -6.683500000000001e-04 | 3.340000000000000e-07 | 1.084202172485504e-19 | PASS |
| Kinetic energy | 2.076918003000000e+01 | 2.076918003000000e+01 | 1.040000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -1.187162645700000e+02 | -1.187162645700000e+02 | 5.940000000000000e-08 | -1.421085471520200e-14 | PASS |
| Non-local energy | -7.422824440000000e+00 | -7.422824439999999e+00 | 3.710000000000000e-07 | -8.881784197001252e-16 | PASS |
| Eigenvalue 1 up | -9.313660000000000e-01 | -9.313650000000000e-01 | 4.660000000000000e-05 | -1.000000000028756e-06 | PASS |
| Eigenvalue 2 up | -7.507440000000000e-01 | -7.507460000000000e-01 | 3.750000000000000e-05 | 2.000000000057511e-06 | PASS |
| Eigenvalue 3 up | -4.910020000000000e-01 | -4.910020000000000e-01 | 2.460000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 up | -4.042370000000000e-01 | -4.042370000000000e-01 | 2.020000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 5 up | -4.026280000000000e-01 | -4.026280000000000e-01 | 2.010000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 6 up | -3.327950000000000e-01 | -3.327950000000000e-01 | 1.660000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 7 up | -2.661850000000000e-01 | -2.661850000000000e-01 | 1.330000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 up | -2.052390000000000e-01 | -2.052390000000000e-01 | 1.030000000000000e-05 | 0.000000000000000e+00 | PASS |