Input 05-forces.01-Na2.inp
Commits >
Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 >
Run intel_mpi_autotools: [intel2023a-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 | -3.564522800000000e-01 | -3.564522800000000e-01 | 1.780000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 1.666666700000000e-01 | 1.666666700000000e-01 | 8.330000000000001e-09 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.839133100000000e-01 | -1.839133100000000e-01 | 9.200000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 4.627264400000000e-01 | 4.627264400000000e-01 | 2.310000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -2.033077800000000e-01 | -2.033077800000000e-01 | 1.020000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -5.904751000000000e-02 | -5.904751000000000e-02 | 5.900000000000000e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.841090600000000e-01 | 1.841090600000000e-01 | 9.210000000000000e-08 | 0.000000000000000e+00 | PASS |
| External energy | -9.439410900000000e-01 | -9.439410900000000e-01 | 4.720000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hubbard energy | 3.634188000000000e-02 | 3.634188000000000e-02 | 1.820000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -9.195700000000000e-02 | -9.195700000000001e-02 | 4.600000000000000e-05 | 1.387778780781446e-17 | PASS |
| Max abs force | 8.641469600000000e-03 | 8.641469600000000e-03 | 4.320000000000000e-09 | 0.000000000000000e+00 | PASS |
| Total force | 6.938893900000000e-18 | 0.000000000000000e+00 | 5.930000000000000e-16 | 6.938893900000000e-18 | PASS |
| Force Ion-ion | -2.777777780000000e-02 | -2.777777780000000e-02 | 1.390000000000000e-09 | 0.000000000000000e+00 | PASS |
| Force Local | 3.548234670000000e-02 | 3.548234670000000e-02 | 1.770000000000000e-09 | 0.000000000000000e+00 | PASS |
| Force Hubbard | 9.368998260000000e-04 | 9.368998260000000e-04 | 4.680000000000000e-11 | 0.000000000000000e+00 | PASS |
| Force SCF | 8.418694070000000e-10 | 8.418695250000001e-10 | 1.290000000000000e-16 | -1.180000000293432e-16 | PASS |