Input 11-isotopes.01-deuterium.inp
Commits >
Commit 9c5e1a9ae4a97d24a493b8c6c0caa96edfef5d41 >
Run foss_mpi_opt_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -4.575393600000000e-01 | -4.575421500000000e-01 | 3.000000000000000e-05 | 2.789999999974757e-06 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 3.000000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.326956000000000e-01 | -2.327056100000000e-01 | 3.000000000000000e-05 | 1.001000000000474e-05 | PASS |
| Hartree energy | 2.955577600000000e-01 | 2.955485500000000e-01 | 3.000000000000000e-05 | 9.209999999981733e-06 | PASS |
| Int[n*v_xc] | -3.260532700000000e-01 | -3.260430200000000e-01 | 3.000000000000000e-05 | -1.024999999998943e-05 | PASS |
| Exchange energy | -2.407264000000000e-01 | -2.407176500000000e-01 | 3.000000000000000e-05 | -8.750000000001812e-06 | PASS |
| Correlation energy | -1.461288000000000e-02 | -1.461337000000000e-02 | 3.000000000000000e-05 | 4.900000000005594e-07 | PASS |
| Kinetic energy | 4.518144600000000e-01 | 4.518058000000000e-01 | 9.520000000000000e-06 | 8.659999999993673e-06 | PASS |
| External energy | -9.495723300000000e-01 | -9.495634800000000e-01 | 9.730000000000000e-06 | -8.849999999949176e-06 | PASS |
| Eigenvalue 1 | -2.326960000000000e-01 | -2.327060000000000e-01 | 3.000000000000000e-05 | 1.000000000001000e-05 | PASS |
| mass | 3.671480000000000e+03 | 3.671480000000000e+03 | 3.000000000000000e-05 | 0.000000000000000e+00 | PASS |
| z | 1.000000000000000e+00 | 1.000000000000000e+00 | 3.000000000000000e-05 | 0.000000000000000e+00 | PASS |
| z valence | 1.000000000000000e+00 | 1.000000000000000e+00 | 3.000000000000000e-05 | 0.000000000000000e+00 | PASS |
| l max | 1.000000000000000e+00 | 1.000000000000000e+00 | 3.000000000000000e-05 | 0.000000000000000e+00 | PASS |
| l loc | -1.000000000000000e+00 | -1.000000000000000e+00 | 3.000000000000000e-05 | 0.000000000000000e+00 | PASS |
| kbc | 2.000000000000000e+00 | 2.000000000000000e+00 | 3.000000000000000e-05 | 0.000000000000000e+00 | PASS |
| rcmax | 1.580000000000000e+00 | 1.580000000000000e+00 | 3.000000000000000e-05 | 0.000000000000000e+00 | PASS |
| potential r 2 | 1.000000000000000e-02 | 1.000000000000000e-02 | 7.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| potential value 2 | -1.805143540000000e+00 | -1.805143540000000e+00 | 9.029999999999999e-08 | 0.000000000000000e+00 | PASS |
| potential r 50 | 4.900000000000000e-01 | 4.900000000000000e-01 | 7.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| potential value 50 | -8.142736970000000e-01 | -8.142736970000000e-01 | 4.070000000000000e-08 | 0.000000000000000e+00 | PASS |
| potential r 100 | 9.900000000000000e-01 | 9.900000000000000e-01 | 7.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| potential value 100 | -1.133771870000000e-01 | -1.133771870000000e-01 | 5.670000000000000e-09 | 0.000000000000000e+00 | PASS |
| potential r 200 | 1.990000000000000e+00 | 1.990000000000000e+00 | 7.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| potential value 200 | -1.014721570000000e-03 | -1.014721570000000e-03 | 5.070000000000000e-11 | 0.000000000000000e+00 | PASS |
| potential r 300 | 2.990000000000000e+00 | 2.990000000000000e+00 | 7.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| potential value 300 | 2.018625130000000e-07 | -1.951963980000000e-06 | 7.000000000000000e-06 | 2.153826493000000e-06 | PASS |
| projector r 2 | 1.000000000000000e-02 | 1.000000000000000e-02 | 7.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| projector value 2 | 1.234826190000000e+01 | 1.234826190000000e+01 | 7.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| projector value 2 | -2.295622550000000e-01 | -2.295622550000000e-01 | 7.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| projector r 50 | 4.900000000000000e-01 | 4.900000000000000e-01 | 7.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| projector value 50 | 3.298706730000000e-01 | 3.298706730000000e-01 | 7.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| projector value 50 | -2.055923310000000e+00 | -2.055923310000000e+00 | 7.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| projector r 100 | 9.900000000000000e-01 | 9.900000000000000e-01 | 7.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| projector value 100 | 7.300543789999999e-04 | 7.300543789999999e-04 | 7.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| projector value 100 | 7.185828690000000e-02 | 7.185828690000000e-02 | 7.000000000000000e-06 | 0.000000000000000e+00 | PASS |