Input 10-helium_upf.01-gs_nofilter.inp
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 |