Input 10-intersite.01-Na2.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -3.145236500000000e-01 | -3.145237300000000e-01 | 1.570000000000000e-07 | 8.000000001340268e-08 | PASS |
| Ion-ion energy | 1.666666700000000e-01 | 1.666666700000000e-01 | 8.330000000000001e-09 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.821820700000000e-01 | -2.821821700000000e-01 | 1.410000000000000e-07 | 1.000000000028756e-07 | PASS |
| Hartree energy | 4.703058200000000e-01 | 4.703058300000000e-01 | 2.350000000000000e-07 | -9.999999994736442e-09 | PASS |
| Exchange energy | -2.078317700000000e-01 | -2.078317800000000e-01 | 1.040000000000000e-07 | 9.999999994736442e-09 | PASS |
| Correlation energy | -5.984599000000000e-02 | -5.984599000000001e-02 | 2.990000000000000e-07 | 6.938893903907228e-18 | PASS |
| Kinetic energy | 2.038320600000000e-01 | 2.038320400000000e-01 | 1.020000000000000e-07 | 2.000000001722846e-08 | PASS |
| External energy | -9.532146000000000e-01 | -9.532145800000000e-01 | 4.770000000000000e-07 | -1.999999998947288e-08 | PASS |
| Hubbard energy | 6.556410999999999e-02 | 6.556410999999999e-02 | 3.280000000000000e-07 | 0.000000000000000e+00 | PASS |
| Max abs force | 1.079360350000000e-02 | 1.079360150000000e-02 | 5.400000000000000e-09 | 2.000000000682012e-09 | PASS |
| Total force | 1.457167720000000e-16 | -1.994932000000000e-17 | 5.370000000000000e-16 | 1.656660920000000e-16 | PASS |
| Ueff 3d Na1 | 2.318730000000000e-01 | 2.318730000000000e-01 | 1.160000000000000e-05 | 0.000000000000000e+00 | PASS |
| Ueff 3d Na2 | 2.318730000000000e-01 | 2.318730000000000e-01 | 1.160000000000000e-05 | 0.000000000000000e+00 | PASS |
| V Na1-Na2 | 8.008300000000000e-02 | 8.008300000000002e-02 | 4.000000000000000e-05 | -1.387778780781446e-17 | PASS |