Input 28-carbon_big_box.01-ground_state.inp
Commits >
Commit 0fe8dcc2cda723db7bfa614b73e6eb662c8bbe1e >
Run foss_mpi_debug_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 | -1.016389355000000e+01 | -1.016393580000000e+01 | 1.000000000000000e-04 | 4.225000000168677e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -9.213209689999999e+00 | -9.213246620000000e+00 | 1.000000000000000e-04 | 3.693000000026814e-05 | PASS |
| Hartree energy | 1.067933980000000e+00 | 1.067941250000000e+00 | 1.000000000000000e-04 | -7.270000000003662e-06 | PASS |
| Int[n*v_xc] | -5.025667800000000e-01 | -5.025749300000000e-01 | 1.000000000000000e-04 | 8.149999999984558e-06 | PASS |
| Exchange energy | -3.067813600000000e-01 | -3.067869100000000e-01 | 1.000000000000000e-04 | 5.550000000020816e-06 | PASS |
| Correlation energy | -7.853530000000000e-02 | -7.853594999999999e-02 | 1.000000000000000e-04 | 6.499999999909356e-07 | PASS |
| Kinetic energy | 1.508190400000000e-01 | 1.508257000000000e-01 | 1.000000000000000e-04 | -6.660000000019428e-06 | PASS |
| External energy | -1.099734898000000e+01 | -1.099738571000000e+01 | 1.000000000000000e-04 | 3.672999999970727e-05 | PASS |
| Eigenvalue [1up] | -4.545927000000000e+00 | -4.545943000000000e+00 | 1.000000000000000e-04 | 1.600000000046009e-05 | PASS |
| Occupation [1up] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4down] | -3.500800000000000e-02 | -3.500600000000000e-02 | 1.000000000000000e-04 | -1.999999999995061e-06 | PASS |
| Occupation [4down] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |