Input 39-adsic.01-unpolarized.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 |
-2.891625330000000e+00 |
-2.891568620000000e+00 |
6.240000000000000e-05 |
-5.670999999995985e-05 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.878981800000000e+00 |
-1.878912500000000e+00 |
7.630000000000000e-05 |
-6.929999999982783e-05 |
PASS |
| Hartree energy |
2.039665960000000e+00 |
2.039690280000000e+00 |
2.750000000000000e-05 |
-2.432000000007761e-05 |
PASS |
| Int[n*v_xc] |
-2.104353890000000e+00 |
-2.104377270000000e+00 |
2.640000000000000e-05 |
2.338000000001728e-05 |
PASS |
| Exchange energy |
-1.019832980000000e+00 |
-1.019845300000000e+00 |
1.360000000000000e-05 |
1.232000000017663e-05 |
PASS |
| Correlation energy |
-5.749848000000000e-02 |
-5.749759500000001e-02 |
9.730000000000000e-07 |
-8.849999999921421e-07 |
PASS |
| Kinetic energy |
2.730052040000000e+00 |
2.729745070000000e+00 |
3.380000000000000e-04 |
3.069700000000175e-04 |
PASS |
| External energy |
-6.584010730000000e+00 |
-6.583660270000000e+00 |
3.860000000000000e-04 |
-3.504599999999414e-04 |
PASS |
| Eigenvalue [1] |
-9.394910000000000e-01 |
-9.394560000000000e-01 |
4.700000000000000e-05 |
-3.500000000000725e-05 |
PASS |
| Eigenvalue [2] |
-9.612800000000001e-02 |
-5.177800000000000e-01 |
4.640000000000000e-01 |
4.216520000000000e-01 |
PASS |