Input 10-fullerene.01-gs.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_cuda_autotools: [foss2022a-cuda-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 | -3.245067411400000e+02 | -3.245067404600000e+02 | 6.810000000000000e-06 | -6.799999709983240e-07 | PASS |
| Ion-ion energy | 3.706617770450000e+03 | 3.706617770450000e+03 | 1.850000000000000e-07 | 4.547473508864641e-13 | PASS |
| Eigenvalues sum | -1.076353196300000e+02 | -1.076353197600000e+02 | 1.130000000000000e-05 | 1.300000036508209e-07 | PASS |
| Hartree energy | 3.954895867550000e+03 | 3.954895868660000e+03 | 9.079999999999999e-06 | -1.110000084736384e-06 | PASS |
| Int[n*v_xc] | -1.336378627300000e+02 | -1.336378627400000e+02 | 6.270000000000000e-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 |
| External energy | -8.092410581100000e+03 | -8.092410580160000e+03 | 2.500000000000000e-05 | -9.400000635650940e-07 | PASS |
| Kinetic energy | 2.086213890200000e+02 | 2.086213886100000e+02 | 2.600000000000000e-06 | 4.099999841855606e-07 | PASS |
| Eigenvalue 10 | -8.124120000000000e-01 | -8.124120000000000e-01 | 4.060000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 20 | -7.277580000000000e-01 | -7.277580000000000e-01 | 3.640000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 30 | -6.583960000000000e-01 | -6.583960000000000e-01 | 3.290000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 40 | -5.466970000000000e-01 | -5.466970000000000e-01 | 2.730000000000000e-05 | 0.000000000000000e+00 | 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 | -3.252930000000000e-01 | 1.630000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 80 | -3.154940000000000e-01 | -3.154940000000000e-01 | 1.580000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 90 | -2.637790000000000e-01 | -2.637790000000000e-01 | 1.320000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 100 | -2.354010000000000e-01 | -2.354010000000000e-01 | 1.180000000000000e-05 | 0.000000000000000e+00 | 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 | 2.635500000000000e-02 | 1.320000000000000e-05 | -3.469446951953614e-18 | PASS |
| Eigenvalue 140 | 1.067220000000000e-01 | 1.070300000000000e-01 | 3.400000000000000e-04 | -3.080000000000027e-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 | 3.999000000000000e+00 | 2.000000000000000e-02 | 4.440892098500626e-16 | PASS |
| Partial charge 25 | 3.997000000000000e+00 | 3.997000000000000e+00 | 2.000000000000000e-02 | 0.000000000000000e+00 | PASS |
| Partial charge 30 | 3.998000000000000e+00 | 3.998000000000000e+00 | 2.000000000000000e-02 | 4.440892098500626e-16 | PASS |
| Partial charge 35 | 3.999000000000000e+00 | 3.999000000000000e+00 | 2.000000000000000e-02 | 4.440892098500626e-16 | 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 | 3.999000000000000e+00 | 2.000000000000000e-02 | 4.440892098500626e-16 | PASS |