Input 12-intersite_spinors.01-Na2_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 |
-3.350166500000000e-01 |
-3.350210300000000e-01 |
1.000000000000000e-04 |
4.379999999970519e-06 |
PASS |
| Ion-ion energy |
1.666666700000000e-01 |
1.666666700000000e-01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.154509800000000e-01 |
-3.154550900000000e-01 |
1.000000000000000e-04 |
4.110000000001612e-06 |
PASS |
| Hartree energy |
4.189201500000000e-01 |
4.189202900000000e-01 |
1.000000000000000e-04 |
-1.399999999818213e-07 |
PASS |
| Exchange energy |
-2.429765900000000e-01 |
-2.429766000000000e-01 |
1.000000000000000e-04 |
9.999999994736442e-09 |
PASS |
| Correlation energy |
-3.149076000000000e-02 |
-3.149076000000000e-02 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
2.367430200000000e-01 |
2.367431800000000e-01 |
1.000000000000000e-04 |
-1.599999999990498e-07 |
PASS |
| External energy |
-9.049766700000000e-01 |
-9.049814000000000e-01 |
1.000000000000000e-04 |
4.730000000008339e-06 |
PASS |
| Hubbard energy |
2.209754000000000e-02 |
2.209760000000000e-02 |
1.000000000000000e-04 |
-5.999999999964367e-08 |
PASS |
| Ueff 3d Na1 |
1.973910000000000e-01 |
1.973910000000000e-01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Ueff 3d Na2 |
1.973910000000000e-01 |
1.973910000000000e-01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| V Na1-Na2 |
4.454300000000000e-02 |
4.454300000000000e-02 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |