Input 07-sic.01-gs.inp
Commits >
Commit 45adf9b0e5ec0c590d65885bc40efffc0d377767 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 5.000000000000000e-01 | 2.500000000000000e+00 | 5.000000000000000e-01 | PASS |
| Total energy | -2.079873421000000e+01 | -2.079863452000000e+01 | 1.910000000000000e-04 | -9.968999999898642e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.358383070000000e+00 | -5.358280375000000e+00 | 1.360000000000000e-04 | -1.026950000007076e-04 | PASS |
| Hartree energy | 1.803763278000000e+01 | 1.803741040000000e+01 | 2.890000000000000e-04 | 2.223799999967468e-04 | PASS |
| Int[n*v_xc] | -5.880570760000000e+00 | -5.880130274999999e+00 | 4.850000000000000e-04 | -4.404850000012672e-04 | PASS |
| Exchange energy | -3.283289110000000e+00 | -3.283067635000000e+00 | 2.440000000000000e-04 | -2.214750000000265e-04 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.808840430000000e+00 | 7.808949300000000e+00 | 1.200000000000000e-04 | -1.088700000000387e-04 | PASS |
| External energy | -4.336191987000000e+01 | -4.336200380000000e+01 | 2.710000000000000e-04 | 8.392999999529138e-05 | PASS |
| Eigenvalue 1 | -1.050877000000000e+00 | -1.050868000000000e+00 | 1.980000000000000e-05 | -9.000000000147779e-06 | PASS |
| Eigenvalue 2 | -5.427760000000000e-01 | -5.427870000000000e-01 | 2.710000000000000e-05 | 1.099999999998325e-05 | PASS |
| Eigenvalue 3 | -5.427710000000000e-01 | -5.427440000000000e-01 | 3.080000000000000e-05 | -2.699999999999925e-05 | PASS |
| Eigenvalue 4 | -5.427670000000000e-01 | -5.427419999999999e-01 | 2.810000000000000e-05 | -2.500000000005276e-05 | PASS |