Input 07-sic.01-gs.inp
Commits >
Commit 9c5e1a9ae4a97d24a493b8c6c0caa96edfef5d41 >
Run foss_cuda_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 | -2.079873553000000e+01 | -2.079863452000000e+01 | 1.910000000000000e-04 | -1.010099999980696e-04 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.358383810000000e+00 | -5.358280375000000e+00 | 1.360000000000000e-04 | -1.034350000006512e-04 | PASS |
| Hartree energy | 1.803763355000000e+01 | 1.803741040000000e+01 | 2.890000000000000e-04 | 2.231499999965081e-04 | PASS |
| Int[n*v_xc] | -5.880571140000000e+00 | -5.880130274999999e+00 | 4.850000000000000e-04 | -4.408650000007341e-04 | PASS |
| Exchange energy | -3.283289310000000e+00 | -3.283067635000000e+00 | 2.440000000000000e-04 | -2.216749999996992e-04 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.808840930000000e+00 | 7.808949300000000e+00 | 1.200000000000000e-04 | -1.083700000004129e-04 | PASS |
| External energy | -4.336192101000000e+01 | -4.336200380000000e+01 | 2.710000000000000e-04 | 8.278999999333791e-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 | -5.427720000000000e-01 | -5.427440000000000e-01 | 3.080000000000000e-05 | -2.800000000002800e-05 | PASS |
| Eigenvalue 4 | -5.427670000000000e-01 | -5.427419999999999e-01 | 2.810000000000000e-05 | -2.500000000005276e-05 | PASS |