Input 10-helium_upf.02-gs_filter_ts.inp
Commits >
Commit c9606f298ccf4e57d14167459d26815f7508aa3e >
Run foss_cmake: [foss2023a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -2.895838060000000e+00 | -2.895838060000000e+00 | 1.450000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.162883380000000e+00 | -1.162883380000000e+00 | 5.810000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 2.025381360000000e+00 | 2.025381360000000e+00 | 1.010000000000000e-07 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -1.334488480000000e+00 | -1.334488480000000e+00 | 6.670000000000000e-08 | 0.000000000000000e+00 | PASS |
| Exchange energy | -9.968507300000000e-01 | -9.968507300000000e-01 | 4.980000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -4.521107000000000e-02 | -4.521107000000000e-02 | 2.260000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 2.652051540000000e+00 | 2.652051540000000e+00 | 1.330000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -6.531209040000000e+00 | -6.531209040000000e+00 | 3.270000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -5.814420000000000e-01 | -5.814420000000000e-01 | 2.910000000000000e-05 | 0.000000000000000e+00 | PASS |
| z | 2.000000000000000e+00 | 2.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| z valence | 2.000000000000000e+00 | 2.000000000000000e+00 | 1.000000000000000e-01 | 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 | -7.180912230000000e+00 | -7.180912160000000e+00 | 3.590000000000000e-07 | -6.999999957457703e-08 | PASS |
| potential r 50 | 1.008076200000000e-02 | 1.008076200000000e-02 | 5.040000000000000e-09 | 0.000000000000000e+00 | PASS |
| potential value 50 | -7.178775810000000e+00 | -7.178775740000000e+00 | 3.590000000000000e-07 | -7.000000046275545e-08 | PASS |
| potential r 100 | 3.414524000000000e-02 | 3.414524000000000e-02 | 1.710000000000000e-07 | 0.000000000000000e+00 | PASS |
| potential value 100 | -7.149466330000000e+00 | -7.149466260000001e+00 | 3.570000000000000e-07 | -6.999999957457703e-08 | PASS |
| potential r 200 | 3.917452960000000e-01 | 3.917452960000000e-01 | 1.960000000000000e-08 | 0.000000000000000e+00 | PASS |
| potential value 200 | -3.830646180000000e+00 | -3.830646200000000e+00 | 1.920000000000000e-06 | 2.000000032253979e-08 | PASS |