Input 10-fullerene.01-gs.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_mpi_autotools: [foss2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -3.245067411400000e+02 | -3.245067410800000e+02 | 9.530000000000000e-06 | -5.999999075356754e-08 | PASS |
| Ion-ion energy | 3.706617770450000e+03 | 3.706617770450000e+03 | 1.850000000000000e-07 | 4.547473508864641e-13 | PASS |
| Eigenvalues sum | -1.076353196300000e+02 | -1.076353196300000e+02 | 4.650000000000000e-05 | 0.000000000000000e+00 | PASS |
| Hartree energy | 3.954895867550000e+03 | 3.954895867480000e+03 | 3.710000000000000e-05 | 6.999971446930431e-08 | PASS |
| Int[n*v_xc] | -1.336378627300000e+02 | -1.336378627200000e+02 | 7.260000000000000e-07 | -1.000000793283107e-08 | PASS |
| Exchange energy | -8.915450140000000e+01 | -8.915450140000000e+01 | 4.460000000000000e-06 | 0.000000000000000e+00 | PASS |
| Correlation energy | -1.307668575000000e+01 | -1.307668575000000e+01 | 6.540000000000000e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 2.086213890200000e+02 | 2.086213890000000e+02 | 1.040000000000000e-05 | 2.000001586566214e-08 | PASS |
| External energy | -8.092410581100000e+03 | -8.092410580990000e+03 | 2.600000000000000e-06 | -1.099997462006286e-07 | PASS |
| Eigenvalue 10 | -8.124120000000000e-01 | -8.124130000000001e-01 | 4.060000000000000e-05 | 1.000000000028756e-06 | PASS |
| Eigenvalue 20 | -7.277580000000000e-01 | -7.277580000000000e-01 | 3.640000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 30 | -6.583960000000000e-01 | -6.583970000000000e-01 | 3.290000000000000e-05 | 1.000000000028756e-06 | PASS |
| Eigenvalue 40 | -5.466970000000000e-01 | -5.466980000000000e-01 | 2.730000000000000e-05 | 1.000000000028756e-06 | PASS |
| Eigenvalue 50 | -4.488440000000000e-01 | -4.488440000000000e-01 | 2.240000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 60 | -3.829260000000000e-01 | -3.829260000000000e-01 | 1.910000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 70 | -3.252930000000000e-01 | -3.252920000000000e-01 | 1.630000000000000e-05 | -9.999999999732445e-07 | PASS |
| Eigenvalue 80 | -3.154940000000000e-01 | -3.154940000000000e-01 | 1.580000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 90 | -2.637790000000000e-01 | -2.637780000000000e-01 | 1.320000000000000e-05 | -9.999999999732445e-07 | PASS |
| Eigenvalue 100 | -2.354010000000000e-01 | -2.354000000000000e-01 | 1.180000000000000e-03 | -1.000000000001000e-06 | PASS |
| Eigenvalue 110 | -1.768440000000000e-01 | -1.768440000000000e-01 | 8.840000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 120 | -1.223390000000000e-01 | -1.223390000000000e-01 | 6.120000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 130 | 2.635500000000000e-02 | 2.635600000000000e-02 | 1.320000000000000e-05 | -1.000000000004470e-06 | PASS |
| Eigenvalue 140 | 1.067210000000000e-01 | 1.070300000000000e-01 | 8.340000000000000e-04 | -3.090000000000037e-04 | PASS |
| Partial charge 5 | 4.001000000000000e+00 | 4.001000000000000e+00 | 2.000000000000000e-02 | 0.000000000000000e+00 | PASS |
| Partial charge 10 | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Partial charge 15 | 4.001000000000000e+00 | 4.001000000000000e+00 | 2.000000000000000e-02 | 0.000000000000000e+00 | PASS |
| Partial charge 20 | 3.999000000000000e+00 | 3.998000000000000e+00 | 2.000000000000000e-02 | 1.000000000000334e-03 | PASS |
| Partial charge 25 | 3.997000000000000e+00 | 3.997000000000000e+00 | 2.000000000000000e-02 | 0.000000000000000e+00 | PASS |
| Partial charge 30 | 3.998000000000000e+00 | 3.997000000000000e+00 | 2.000000000000000e-02 | 1.000000000000334e-03 | PASS |
| Partial charge 35 | 3.999000000000000e+00 | 4.000000000000000e+00 | 1.000000000000000e-01 | -9.999999999998899e-04 | PASS |
| Partial charge 40 | 4.001000000000000e+00 | 4.001000000000000e+00 | 2.000000000000000e-02 | 0.000000000000000e+00 | PASS |
| Partial charge 45 | 3.999000000000000e+00 | 3.999000000000000e+00 | 2.000000000000000e-02 | 4.440892098500626e-16 | PASS |
| Partial charge 50 | 4.001000000000000e+00 | 4.001000000000000e+00 | 2.000000000000000e-02 | 0.000000000000000e+00 | PASS |
| Partial charge 55 | 4.001000000000000e+00 | 4.001000000000000e+00 | 2.000000000000000e-02 | 0.000000000000000e+00 | PASS |
| Partial charge 60 | 3.999000000000000e+00 | 3.998000000000000e+00 | 2.000000000000000e-02 | 1.000000000000334e-03 | PASS |