Input 10-intersite.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 |
-3.145237000000000e-01 |
-3.145237300000000e-01 |
1.570000000000000e-07 |
2.999999998420932e-08 |
PASS |
| Ion-ion energy |
1.666666700000000e-01 |
1.666666700000000e-01 |
8.330000000000001e-09 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-2.821821100000000e-01 |
-2.821821700000000e-01 |
1.410000000000000e-07 |
6.000000002392980e-08 |
PASS |
| Hartree energy |
4.703058200000000e-01 |
4.703058300000000e-01 |
2.350000000000000e-07 |
-9.999999994736442e-09 |
PASS |
| Exchange energy |
-2.078317700000000e-01 |
-2.078317800000000e-01 |
1.040000000000000e-07 |
9.999999994736442e-09 |
PASS |
| Correlation energy |
-5.984599000000000e-02 |
-5.984599000000001e-02 |
2.990000000000000e-07 |
6.938893903907228e-18 |
PASS |
| Kinetic energy |
2.038320700000000e-01 |
2.038320400000000e-01 |
1.020000000000000e-07 |
3.000000001196490e-08 |
PASS |
| External energy |
-9.532146200000000e-01 |
-9.532145800000000e-01 |
4.770000000000000e-07 |
-3.999999997894577e-08 |
PASS |
| Hubbard energy |
6.556410999999999e-02 |
6.556410999999999e-02 |
3.280000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Max abs force |
1.079360180000000e-02 |
1.079360150000000e-02 |
5.400000000000000e-09 |
3.000000005359826e-10 |
PASS |
| Total force |
9.020562080000001e-17 |
-2.072994560000000e-16 |
3.980000000000000e-16 |
2.975050768000000e-16 |
PASS |
| Ueff 3d Na1 |
2.318730000000000e-01 |
2.318730000000000e-01 |
1.160000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Ueff 3d Na2 |
2.318730000000000e-01 |
2.318730000000000e-01 |
1.160000000000000e-05 |
0.000000000000000e+00 |
PASS |
| V Na1-Na2 |
8.008300000000000e-02 |
8.008300000000002e-02 |
4.000000000000000e-05 |
-1.387778780781446e-17 |
PASS |