Input 05-forces.01-Na2.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 |
-3.564522800000000e-01 |
-3.564522800000000e-01 |
1.780000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
1.666666700000000e-01 |
1.666666700000000e-01 |
8.330000000000001e-09 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.839133100000000e-01 |
-1.839133100000000e-01 |
9.200000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
4.627264400000000e-01 |
4.627264400000000e-01 |
2.310000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-2.033077800000000e-01 |
-2.033077800000000e-01 |
1.020000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-5.904751000000000e-02 |
-5.904751000000000e-02 |
5.900000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.841090600000000e-01 |
1.841090600000000e-01 |
9.210000000000000e-08 |
0.000000000000000e+00 |
PASS |
| External energy |
-9.439410900000000e-01 |
-9.439410900000000e-01 |
4.720000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hubbard energy |
3.634188000000000e-02 |
3.634188000000000e-02 |
1.820000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-9.195700000000000e-02 |
-9.195700000000001e-02 |
4.600000000000000e-05 |
1.387778780781446e-17 |
PASS |
| Max abs force |
8.641469600000000e-03 |
8.641469600000000e-03 |
4.320000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Total force |
9.315465070000000e-16 |
6.583275575000000e-16 |
1.140000000000000e-15 |
2.732189495000000e-16 |
PASS |
| Force Ion-ion |
-2.777777780000000e-02 |
-2.777777780000000e-02 |
1.390000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Force Local |
3.548234670000000e-02 |
3.548234670000000e-02 |
1.770000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Force Hubbard |
9.368998260000000e-04 |
9.368998260000000e-04 |
4.680000000000000e-11 |
0.000000000000000e+00 |
PASS |
| Force SCF |
8.418694780000000e-10 |
8.418695250000001e-10 |
1.290000000000000e-16 |
-4.700000008529260e-17 |
PASS |