Input 42-full_potential_anc.02-sc-zora.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Total energy |
-5.058412400000000e-01 |
-5.058410500000000e-01 |
2.530000000000000e-07 |
-1.899999999555035e-07 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-5.058412400000000e-01 |
-5.058410500000000e-01 |
2.530000000000000e-07 |
-1.899999999555035e-07 |
PASS |
| Hartree energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
5.195693100000000e-01 |
5.195693100000000e-01 |
5.200000000000000e-15 |
0.000000000000000e+00 |
PASS |
| External energy |
-1.025410550000000e+00 |
-1.025410550000000e+00 |
1.030000000000000e-14 |
2.220446049250313e-16 |
PASS |
| Eigenvalue 1 |
-5.058410000000000e-01 |
-5.058410000000000e-01 |
2.530000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
-9.169700000000000e-02 |
-9.170300000000001e-02 |
4.590000000000000e-05 |
6.000000000006001e-06 |
PASS |
| Eigenvalue 3 |
-9.168600000000000e-02 |
-9.170200000000001e-02 |
4.590000000000000e-05 |
1.600000000000212e-05 |
PASS |