Input 42-full_potential_anc.01-gs.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 |
-5.057983800000000e-01 |
-5.057983800000000e-01 |
2.530000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-5.057983800000000e-01 |
-5.057983800000000e-01 |
2.530000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
5.197918000000000e-01 |
5.197918000000000e-01 |
2.600000000000000e-06 |
0.000000000000000e+00 |
PASS |
| External energy |
-1.025590190000000e+00 |
-1.025590190000000e+00 |
5.130000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-5.057980000000000e-01 |
-5.057980000000000e-01 |
2.530000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
-8.852699999999999e-02 |
-8.852500000000001e-02 |
4.430000000000000e-05 |
-1.999999999988122e-06 |
PASS |
| Eigenvalue 3 |
-5.544800000000000e-02 |
-5.544500000000000e-02 |
2.770000000000000e-05 |
-2.999999999996061e-06 |
PASS |