Input 07-sic.01-gs.inp
Commits >
Commit 9c5e1a9ae4a97d24a493b8c6c0caa96edfef5d41 >
Run foss_mpi_opt_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 0.000000000000000e+00 | 5.000000000000000e-01 | 2.500000000000000e+00 | -5.000000000000000e-01 | PASS |
| Total energy | -2.079880664000000e+01 | -2.079863452000000e+01 | 1.910000000000000e-04 | -1.721199999984435e-04 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.358403120000000e+00 | -5.358280375000000e+00 | 1.360000000000000e-04 | -1.227450000005348e-04 | PASS |
| Hartree energy | 1.803767235000000e+01 | 1.803741040000000e+01 | 2.890000000000000e-04 | 2.619499999987340e-04 | PASS |
| Int[n*v_xc] | -5.880557600000000e+00 | -5.880130274999999e+00 | 4.850000000000000e-04 | -4.273250000013107e-04 | PASS |
| Exchange energy | -3.283288770000000e+00 | -3.283067635000000e+00 | 2.440000000000000e-04 | -2.211349999998724e-04 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.809057210000000e+00 | 7.808949300000000e+00 | 1.200000000000000e-04 | 1.079099999996558e-04 | PASS |
| External energy | -4.336224805000000e+01 | -4.336200380000000e+01 | 2.710000000000000e-04 | -2.442500000015002e-04 | PASS |
| Eigenvalue 1 | -1.050886000000000e+00 | -1.050868000000000e+00 | 1.980000000000000e-05 | -1.800000000007351e-05 | PASS |
| Eigenvalue 2 | -5.427770000000000e-01 | -5.427870000000000e-01 | 2.710000000000000e-05 | 1.000000000006551e-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 |