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 |
-2.857631580000000e+00 |
-2.857631580000000e+00 |
1.430000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.856008920000000e+00 |
-1.856008920000000e+00 |
9.280000000000000e-08 |
-2.220446049250313e-16 |
PASS |
| Hartree energy |
2.017626430000000e+00 |
2.017626430000000e+00 |
1.010000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Int[n*v_xc] |
-2.082080830000000e+00 |
-2.082080830000000e+00 |
1.040000000000000e-07 |
-4.440892098500626e-16 |
PASS |
| Exchange energy |
-1.008813210000000e+00 |
-1.008813210000000e+00 |
5.040000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-5.726385000000000e-02 |
-5.726385000000001e-02 |
2.860000000000000e-15 |
6.938893903907228e-18 |
PASS |
| Kinetic energy |
2.663518600000000e+00 |
2.663518600000000e+00 |
1.330000000000000e-06 |
4.440892098500626e-16 |
PASS |
| External energy |
-6.472699800000000e+00 |
-6.472699800000000e+00 |
3.240000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [1] |
-9.280040000000001e-01 |
-9.280040000000001e-01 |
4.640000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [2] |
-9.575500000000001e-02 |
-5.177800000000000e-01 |
4.640000000000000e-01 |
4.220250000000000e-01 |
PASS |