Input 14-fullerene_unpacked.01-gs.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 3.706617719650000e+03 | 3.706617719650000e+03 | 1.850000000000000e-07 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -1.376144420300000e+02 | -1.376144430000000e+02 | 2.130000000000000e-06 | 9.700000020984589e-07 | PASS |
| Exchange energy | -9.198639494000000e+01 | -9.198639570000000e+01 | 4.600000000000000e-06 | 7.600000060392631e-07 | PASS |
| Correlation energy | -1.326966055000000e+01 | -1.326966058000000e+01 | 7.700000000000000e-08 | 3.000000070585429e-08 | PASS |
| Kinetic energy | 2.253718742100000e+02 | 2.253718767400000e+02 | 9.969999999999999e-06 | -2.530000017486600e-06 | PASS |
| External energy | -8.134092143910000e+03 | -8.134092172240000e+03 | 1.920000000000000e-05 | 2.832999962265603e-05 | FAIL |
| Eigenvalue 10 | -6.567750000000000e-01 | -6.567760000000000e-01 | 3.280000000000000e-05 | 1.000000000028756e-06 | PASS |
| Eigenvalue 20 | -5.725500000000000e-01 | -5.725500000000000e-01 | 2.860000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 30 | -5.056700000000000e-01 | -5.056710000000000e-01 | 2.530000000000000e-05 | 1.000000000028756e-06 | PASS |
| Eigenvalue 40 | -3.932440000000000e-01 | -3.932440000000000e-01 | 1.970000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 50 | -2.963710000000000e-01 | -2.963710000000000e-01 | 1.480000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 60 | -2.250330000000000e-01 | -2.250330000000000e-01 | 1.130000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 70 | -1.692230000000000e-01 | -1.692220000000000e-01 | 8.460000000000000e-06 | -1.000000000001000e-06 | PASS |
| Eigenvalue 80 | -1.584160000000000e-01 | -1.584150000000000e-01 | 7.920000000000000e-06 | -1.000000000001000e-06 | PASS |
| Eigenvalue 90 | -7.920400000000000e-02 | -7.920300000000001e-02 | 3.960000000000000e-05 | -9.999999999871223e-07 | PASS |
| Eigenvalue 100 | -6.398000000000000e-02 | -6.397899999999999e-02 | 3.200000000000000e-05 | -1.000000000001000e-06 | PASS |
| Eigenvalue 110 | 7.529000000000000e-03 | 7.530000000000000e-03 | 3.770000000000000e-04 | -1.000000000000133e-06 | PASS |
| Eigenvalue 130 | 1.988150000000000e-01 | 1.988170000000000e-01 | 9.940000000000000e-06 | -2.000000000002000e-06 | PASS |
| Total energy | -3.184216181100000e+02 | -3.184216894050000e+02 | 7.430000000000000e-05 | 7.129499999791733e-05 | PASS |
| Eigenvalues sum | -6.846076380000000e+01 | -6.846081588499999e+01 | 7.169999999999999e-05 | 5.208499999298510e-05 | PASS |
| Hartree energy | 3.988936960510000e+03 | 3.988936987400000e+03 | 2.030000000000000e-05 | -2.689000029931776e-05 | FAIL |
| Eigenvalue 120 | 5.820900000000000e-02 | 5.820800000000001e-02 | 2.910000000000000e-05 | 9.999999999871223e-07 | PASS |