Input 09-vdw_ts_sc.01-gs.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run foss-serial-debug: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -2.795415984000000e+01 | -2.795415984000000e+01 | 1.400000000000000e-09 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 2.663589006000000e+01 | 2.663589006000000e+01 | 1.330000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -7.910821930000000e+00 | -7.910821930000001e+00 | 3.960000000000000e-07 | 8.881784197001252e-16 | PASS |
| Hartree energy | 4.896498763000000e+01 | 4.896498763000000e+01 | 2.450000000000000e-07 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -9.686946590000000e+00 | -9.686946590000000e+00 | 4.840000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -6.516570260000000e+00 | -6.516570260000000e+00 | 3.260000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -8.839357000000000e-01 | -8.839357000000000e-01 | 4.420000000000000e-06 | 0.000000000000000e+00 | PASS |
| van der Waals energy | -6.809700000000000e-04 | -6.809699999999999e-04 | 3.400000000000000e-07 | -1.084202172485504e-19 | PASS |
| Kinetic energy | 1.835032177000000e+01 | 1.835032177000000e+01 | 9.180000000000000e-08 | 0.000000000000000e+00 | PASS |
| External energy | -1.145041722300000e+02 | -1.145041722300000e+02 | 5.730000000000000e-08 | 1.421085471520200e-14 | PASS |
| Non-local energy | -4.746547470000000e+00 | -4.746547469999999e+00 | 2.370000000000000e-07 | -8.881784197001252e-16 | PASS |
| Eigenvalue 1 up | -1.032133000000000e+00 | -1.032133000000000e+00 | 5.160000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 up | -8.079160000000000e-01 | -8.079160000000000e-01 | 4.040000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 up | -4.924220000000000e-01 | -4.924220000000000e-01 | 2.460000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 up | -4.083890000000000e-01 | -4.083890000000000e-01 | 2.040000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 5 up | -4.061390000000000e-01 | -4.061390000000000e-01 | 2.030000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue 6 up | -3.427380000000000e-01 | -3.427380000000000e-01 | 1.710000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 7 up | -2.571940000000000e-01 | -2.571940000000000e-01 | 2.570000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 up | -2.084800000000000e-01 | -2.084800000000000e-01 | 1.040000000000000e-04 | 0.000000000000000e+00 | PASS |