Input 14-fullerene_unpacked.01-gs.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_mpi_min_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 |
| Ion-ion energy | 3.706617719650000e+03 | 3.706617719650000e+03 | 1.850000000000000e-07 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -1.376144410600000e+02 | -1.376144430000000e+02 | 8.360000000000000e-07 | 1.940000004196918e-06 | FAIL |
| Exchange energy | -9.198639424000000e+01 | -9.198639570000000e+01 | 4.600000000000000e-06 | 1.460000007114104e-06 | PASS |
| Correlation energy | -1.326966051000000e+01 | -1.326966058000000e+01 | 6.630000000000000e-08 | 7.000000046275545e-08 | FAIL |
| Kinetic energy | 2.253718676800000e+02 | 2.253718767400000e+02 | 3.830000000000000e-06 | -9.059999996452461e-06 | FAIL |
| External energy | -8.134092154660000e+03 | -8.134092172240000e+03 | 1.920000000000000e-05 | 1.757999962137546e-05 | PASS |
| 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 | 1.988160000000000e-01 | 1.988170000000000e-01 | 9.940000000000000e-06 | -1.000000000001000e-06 | PASS |
| Total energy | -3.184216218400000e+02 | -3.184216894050000e+02 | 4.780000000000000e-05 | 6.756499999482912e-05 | FAIL |
| Eigenvalues sum | -6.846075073999999e+01 | -6.846060093000000e+01 | 2.500000000000000e-04 | -1.498099999963642e-04 | PASS |
| Hartree energy | 3.988936977070000e+03 | 3.988936987400000e+03 | 1.800000000000000e-05 | -1.033000035022269e-05 | PASS |
| Eigenvalue 120 | 5.820900000000000e-02 | 5.820800000000001e-02 | 2.910000000000000e-05 | 9.999999999871223e-07 | PASS |