Input 18-mgga.06_nccs.inp
Commits >
Commit 68887e7ef149674fa38f143e8d88a44249e6d867 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 7.540000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total energy | -4.827087920000000e+00 | -4.827081460000000e+00 | 1.780000000000000e-04 | -6.460000000707566e-06 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.178852150000000e+00 | -1.178827300000000e+00 | 1.510000000000000e-04 | -2.484999999996518e-05 | PASS |
| Hartree energy | 3.610155790000000e+00 | 3.610174400000000e+00 | 3.570000000000000e-05 | -1.861000000014101e-05 | PASS |
| Int[n*v_xc] | -6.659950000000000e-03 | -6.660200000000000e-03 | 2.110000000000000e-05 | 2.499999999993827e-07 | PASS |
| Exchange energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.350000000000000e-05 | 0.000000000000000e+00 | PASS |
| Correlation energy | -4.473993000000000e-02 | -4.473996000000000e-02 | 1.000000000000000e-04 | 3.000000000502601e-08 | PASS |
| Kinetic energy | 8.030268220000000e+00 | 8.030302860000001e+00 | 9.920000000000000e-05 | -3.464000000086287e-05 | PASS |
| External energy | -1.642277335000000e+01 | -1.642281831000000e+01 | 1.200000000000000e-04 | 4.496000000031586e-05 | PASS |
| Eigenvalue [1] | -5.894260000000000e-01 | -5.894140000000000e-01 | 7.540000000000000e-05 | -1.200000000001200e-05 | PASS |