Input 28-carbon_big_box.01-ground_state.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_mpi_omp_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 |
| Total energy | -1.016391275000000e+01 | -1.016393580000000e+01 | 1.000000000000000e-04 | 2.305000000113466e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -9.213231980000000e+00 | -9.213246620000000e+00 | 1.000000000000000e-04 | 1.463999999984367e-05 | PASS |
| Hartree energy | 1.067930460000000e+00 | 1.067941250000000e+00 | 1.000000000000000e-04 | -1.079000000014929e-05 | PASS |
| Int[n*v_xc] | -5.025650000000000e-01 | -5.025749300000000e-01 | 1.000000000000000e-04 | 9.929999999935823e-06 | PASS |
| Exchange energy | -3.067801600000000e-01 | -3.067869100000000e-01 | 1.000000000000000e-04 | 6.749999999999812e-06 | PASS |
| Correlation energy | -7.853515000000000e-02 | -7.853594999999999e-02 | 1.000000000000000e-04 | 7.999999999952490e-07 | PASS |
| Kinetic energy | 1.508176800000000e-01 | 1.508257000000000e-01 | 1.000000000000000e-04 | -8.019999999997474e-06 | PASS |
| External energy | -1.099734546000000e+01 | -1.099738571000000e+01 | 1.000000000000000e-04 | 4.024999999963086e-05 | PASS |
| Eigenvalue [1up] | -4.545933000000000e+00 | -4.545943000000000e+00 | 1.000000000000000e-04 | 1.000000000050960e-05 | PASS |
| Occupation [1up] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4down] | -3.501200000000000e-02 | -3.500600000000000e-02 | 1.000000000000000e-04 | -5.999999999999062e-06 | PASS |
| Occupation [4down] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |