Input 04-lithium.01-ground_state.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total energy |
-4.178869360000000e+00 |
-4.178869520000000e+00 |
3.740000000000000e-07 |
1.599999999157831e-07 |
PASS |
| Eigenvalues |
-1.739099440000000e+00 |
-1.739099660000000e+00 |
2.150000000000000e-07 |
2.199999999952240e-07 |
FAIL |
| Hartree |
2.706537500000000e+00 |
2.706538100000000e+00 |
1.140000000000000e-06 |
-5.999999999062311e-07 |
PASS |
| Int[n*v_xc] |
-1.309727130000000e+00 |
-1.309727120000000e+00 |
7.150000000000000e-08 |
-1.000000016126990e-08 |
PASS |
| Exchange |
-1.002380310000000e+00 |
-1.002380280000000e+00 |
1.040000000000000e-07 |
-2.999999981767587e-08 |
PASS |
| Correlation |
-4.057923000000000e-02 |
-4.057932000000000e-02 |
1.000000000000000e-06 |
9.000000000120023e-08 |
PASS |
| Kinetic |
5.869461900000000e-01 |
5.869460700000000e-01 |
3.190000000000000e-07 |
1.200000000478596e-07 |
PASS |
| External |
-6.429394000000000e+00 |
-6.429393800000000e+00 |
4.560000000000000e-07 |
-2.000000005608626e-07 |
PASS |
| Dipole |
-5.125610000000000e-08 |
0.000000000000000e+00 |
5.000000000000000e-06 |
-5.125610000000000e-08 |
PASS |