Input 03-sodium_chain.01-ground_state.inp
Commits >
Commit 6099f031302cffa2938f492784ba2f7b55faffa3 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Space group | 1.230000000000000e+02 | 1.230000000000000e+02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| No. of symmetries | 1.600000000000000e+01 | 1.600000000000000e+01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | 2.021960180000000e+00 | 2.021960160000000e+00 | 1.010000000000000e-06 | 2.000000032253979e-08 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.455995550000000e+00 | -3.455995490000000e+00 | 1.730000000000000e-07 | -6.000000007944095e-08 | PASS |
| Hartree energy | -4.551474960000000e+00 | -4.551474860000000e+00 | 2.280000000000000e-07 | -1.000000002804313e-07 | PASS |
| Exchange energy | -2.359241850000000e+00 | -2.359241890000000e+00 | 1.180000000000000e-07 | 3.999999975690116e-08 | PASS |
| Correlation energy | -7.352282500000000e-01 | -7.352283300000000e-01 | 3.680000000000000e-07 | 7.999999995789153e-08 | PASS |
| Kinetic energy | 1.636914500000000e+00 | 1.636914540000000e+00 | 8.180000000000000e-08 | -3.999999997894577e-08 | PASS |
| External energy | 8.030990720000000e+00 | 8.030990720000000e+00 | 4.020000000000000e-07 | 0.000000000000000e+00 | PASS |