Input 42-full_potential_anc.03-sf-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 |
-5.058413200000000e-01 |
-5.058411900000001e-01 |
2.530000000000000e-07 |
-1.299999999870849e-07 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-5.058413200000000e-01 |
-5.058411900000001e-01 |
2.530000000000000e-07 |
-1.299999999870849e-07 |
PASS |
| Hartree energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
5.194965200000000e-01 |
5.193226100000000e-01 |
2.600000000000000e-07 |
1.739099999999993e-04 |
FAIL |
| External energy |
-1.025337830000000e+00 |
-1.025163670000000e+00 |
5.130000000000000e-08 |
-1.741600000000343e-04 |
FAIL |
| Eigenvalue 1 |
-5.058410000000000e-01 |
-5.058410000000000e-01 |
2.530000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
-5.058410000000000e-01 |
-5.058410000000000e-01 |
2.530000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 |
-9.170399999999999e-02 |
-9.170300000000001e-02 |
4.590000000000000e-05 |
-9.999999999871223e-07 |
PASS |