Input 10-helium_upf.01-gs_nofilter.inp
Commits >
Commit f4bc596bdcf3afff33b833944576bfd5457df1bc >
Run foss-serial-debug: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -2.870618740000000e+00 | -2.870618760000000e+00 | 1.440000000000000e-07 | 2.000000032253979e-08 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.156966550000000e+00 | -1.156966580000000e+00 | 5.780000000000000e-08 | 3.000000003972048e-08 | PASS |
| Hartree energy | 2.003281340000000e+00 | 2.003281330000000e+00 | 1.000000000000000e-07 | 9.999999939225290e-09 | PASS |
| Int[n*v_xc] | -1.319798090000000e+00 | -1.319798080000000e+00 | 6.600000000000000e-08 | -9.999999939225290e-09 | PASS |
| Exchange energy | -9.841756100000000e-01 | -9.841756100000000e-01 | 4.920000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -4.599332000000000e-02 | -4.599332000000000e-02 | 2.300000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 2.569376830000000e+00 | 2.569376830000000e+00 | 1.280000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -6.413107960000000e+00 | -6.413107950000000e+00 | 3.210000000000000e-07 | -9.999999939225290e-09 | PASS |
| Eigenvalue 1 | -5.784830000000000e-01 | -5.784830000000000e-01 | 2.890000000000000e-05 | 0.000000000000000e+00 | PASS |
| z | 2.000000000000000e+00 | 2.000000000000000e+00 | 2.000000000000000e-02 | 0.000000000000000e+00 | PASS |
| z valence | 2.000000000000000e+00 | 2.000000000000000e+00 | 2.000000000000000e-02 | 0.000000000000000e+00 | PASS |
| l max | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| l loc | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| kbc | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| rcmax | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| potential r 2 | 3.125000000000000e-03 | 3.125000000000000e-03 | 1.560000000000000e-05 | 0.000000000000000e+00 | PASS |
| potential value 2 | -5.418942590000000e+00 | -5.418942590000000e+00 | 2.710000000000000e-07 | 0.000000000000000e+00 | PASS |
| potential r 50 | 1.008076200000000e-02 | 1.008076200000000e-02 | 5.040000000000000e-09 | 0.000000000000000e+00 | PASS |
| potential value 50 | -5.418775880000000e+00 | -5.418775880000000e+00 | 2.710000000000000e-07 | 0.000000000000000e+00 | PASS |
| potential r 100 | 3.414524000000000e-02 | 3.414524000000000e-02 | 1.710000000000000e-07 | 0.000000000000000e+00 | PASS |
| potential value 100 | -5.416431190000000e+00 | -5.416431190000000e+00 | 2.710000000000000e-07 | 0.000000000000000e+00 | PASS |
| potential r 200 | 3.917452960000000e-01 | 3.917452960000000e-01 | 1.960000000000000e-08 | 0.000000000000000e+00 | PASS |
| potential value 200 | -4.101209020000000e+00 | -4.101209020000000e+00 | 2.050000000000000e-07 | 0.000000000000000e+00 | PASS |
| potential r 300 | 4.494458880000000e+00 | 4.494458880000000e+00 | 2.250000000000000e-07 | 0.000000000000000e+00 | PASS |
| potential value 300 | -4.767852780000000e-13 | -4.767852780000000e-13 | 2.380000000000000e-20 | 0.000000000000000e+00 | PASS |
| potential r 416 | 7.619014690000000e+01 | 7.619014690000000e+01 | 3.810000000000000e-06 | 0.000000000000000e+00 | PASS |
| potential value 416 | 1.121325250000000e-14 | 1.121325250000000e-14 | 5.610000000000000e-22 | 0.000000000000000e+00 | PASS |