Input 05-forces.01-Na2.inp
Commits >
Commit 32c00845502bbc3ac64555e3c727792a7ab72a6a >
Run GCI_foss_cuda_mpi_omp_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 | -3.560960400000000e-01 | -3.560960400000000e-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 | -1.819237100000000e-01 | -1.819237100000000e-01 | 9.099999999999999e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 4.632551500000000e-01 | 4.632551500000000e-01 | 2.320000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -2.035419000000000e-01 | -2.035419000000000e-01 | 1.020000000000000e-06 | 0.000000000000000e+00 | PASS |
| Correlation energy | -5.908784000000000e-02 | -5.908784000000000e-02 | 2.950000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.846164600000000e-01 | 1.846164600000000e-01 | 9.230000000000000e-08 | 0.000000000000000e+00 | PASS |
| External energy | -9.444523400000000e-01 | -9.444523400000000e-01 | 4.720000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hubbard energy | 3.644779000000000e-02 | 3.644779000000000e-02 | 1.820000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -9.096200000000000e-02 | -9.096200000000000e-02 | 4.550000000000000e-05 | 0.000000000000000e+00 | PASS |
| Max abs force | 8.582950050000000e-03 | 8.582950050000000e-03 | 4.290000000000000e-10 | 0.000000000000000e+00 | PASS |
| Total force | -5.724587470000000e-17 | -1.517883040000000e-16 | 2.950000000000000e-16 | 9.454242930000003e-17 | PASS |
| Force Ion-ion | -2.777777780000000e-02 | -2.777777780000000e-02 | 1.390000000000000e-09 | 0.000000000000000e+00 | PASS |
| Force Local | 3.556155520000000e-02 | 3.556155520000000e-02 | 3.560000000000000e-16 | -6.938893903907228e-18 | PASS |
| Force Hubbard | 7.991740220000000e-04 | 7.991740220000000e-04 | 4.000000000000000e-11 | 0.000000000000000e+00 | PASS |
| Force SCF | -1.351363650000000e-09 | -1.351363635000000e-09 | 1.260000000000000e-16 | -1.499999996342254e-17 | PASS |