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 |
-3.560960400000000e-01 |
-3.560960400000000e-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 |
-1.819237100000000e-01 |
-1.819237100000000e-01 |
9.099999999999999e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
4.632551500000000e-01 |
4.632551500000000e-01 |
2.320000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-2.035419000000000e-01 |
-2.035419000000000e-01 |
1.020000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-5.908784000000000e-02 |
-5.908784000000000e-02 |
2.950000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.846164600000000e-01 |
1.846164600000000e-01 |
9.230000000000000e-08 |
0.000000000000000e+00 |
PASS |
| External energy |
-9.444523400000000e-01 |
-9.444523400000000e-01 |
4.720000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hubbard energy |
3.644779000000000e-02 |
3.644779000000000e-02 |
1.820000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-9.096200000000000e-02 |
-9.096200000000000e-02 |
4.550000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Max abs force |
8.582950050000000e-03 |
8.582950050000000e-03 |
4.290000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Total force |
-3.486794190000000e-16 |
-1.517883040000000e-16 |
2.950000000000000e-16 |
-1.968911150000000e-16 |
PASS |
| Force Ion-ion |
-2.777777780000000e-02 |
-2.777777780000000e-02 |
1.390000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Force Local |
3.556155520000000e-02 |
3.556155520000000e-02 |
3.560000000000000e-16 |
-6.938893903907228e-18 |
PASS |
| Force Hubbard |
7.991740220000000e-04 |
7.991740220000000e-04 |
4.000000000000000e-11 |
0.000000000000000e+00 |
PASS |
| Force SCF |
-1.351363650000000e-09 |
-1.351363635000000e-09 |
1.260000000000000e-16 |
-1.499999996342254e-17 |
PASS |