Input 10-helium_upf.03-gs_filter_bsb.inp
Commits >
Commit 32c00845502bbc3ac64555e3c727792a7ab72a6a >
Run GCI_foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.920000000000000e-06 | 0.000000000000000e+00 | PASS |
| Total energy | -2.842857300000000e+00 | -2.842852620000000e+00 | 5.000000000000000e-06 | -4.679999999979145e-06 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 5.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.145097660000000e+00 | -1.145094340000000e+00 | 5.000000000000000e-06 | -3.320000000028855e-06 | PASS |
| Hartree energy | 1.984577640000000e+00 | 1.984576070000000e+00 | 5.000000000000000e-06 | 1.570000000006289e-06 | PASS |
| Int[n*v_xc] | -1.306986530000000e+00 | -1.306985590000000e+00 | 5.000000000000000e-06 | -9.400000000603370e-07 | PASS |
| Exchange energy | -9.745587400000000e-01 | -9.745580300000000e-01 | 5.000000000000000e-06 | -7.100000000148654e-07 | PASS |
| Correlation energy | -4.560979000000000e-02 | -4.560977000000000e-02 | 5.000000000000000e-06 | -1.999999999641178e-08 | PASS |
| Kinetic energy | 2.512916150000000e+00 | 2.512913080000000e+00 | 5.000000000000000e-06 | 3.069999999993911e-06 | PASS |
| External energy | -6.320181900000000e+00 | -6.320178080000000e+00 | 5.000000000000000e-06 | -3.819999999876700e-06 | PASS |
| Eigenvalue 1 | -5.725490000000000e-01 | -5.725470000000000e-01 | 5.000000000000000e-06 | -1.999999999946489e-06 | PASS |
| z | 2.000000000000000e+00 | 2.000000000000000e+00 | 5.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| z valence | 2.000000000000000e+00 | 2.000000000000000e+00 | 5.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| l max | 0.000000000000000e+00 | 0.000000000000000e+00 | 5.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| l loc | 0.000000000000000e+00 | 0.000000000000000e+00 | 5.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| kbc | 0.000000000000000e+00 | 0.000000000000000e+00 | 5.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| rcmax | 0.000000000000000e+00 | 0.000000000000000e+00 | 5.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| potential r 2 | 3.125000000000000e-03 | 3.125000000000000e-03 | 5.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| potential value 2 | -6.236086810000000e+00 | -6.236086810000000e+00 | 5.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| potential r 50 | 1.008076200000000e-02 | 1.008076200000000e-02 | 1.100000000000000e-04 | 0.000000000000000e+00 | PASS |
| potential value 50 | -6.234236370000000e+00 | -6.234236370000000e+00 | 4.000000000000000e-07 | 0.000000000000000e+00 | PASS |
| potential r 100 | 3.414524000000000e-02 | 3.414524000000000e-02 | 4.000000000000000e-07 | 0.000000000000000e+00 | PASS |
| potential value 100 | -6.212829580000000e+00 | -6.212829580000000e+00 | 4.000000000000000e-07 | 0.000000000000000e+00 | PASS |
| potential r 200 | 3.917452960000000e-01 | 3.917452960000000e-01 | 4.000000000000000e-07 | 0.000000000000000e+00 | PASS |
| potential value 200 | -3.710775410000000e+00 | -3.710775410000000e+00 | 4.000000000000000e-07 | 0.000000000000000e+00 | PASS |
| potential r 300 | 4.494458880000000e+00 | 4.494458880000000e+00 | 4.000000000000000e-07 | 0.000000000000000e+00 | PASS |
| potential value 300 | -5.966655700000000e-04 | -5.966655700000000e-04 | 4.000000000000000e-07 | 0.000000000000000e+00 | PASS |