Input 10-helium_upf.03-gs_filter_bsb.inp
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 |