Input 39-adsic.02-polarized.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
4.640000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Total energy |
-2.857631510000000e+00 |
-2.857631510000000e+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 |
-1.856008910000000e+00 |
-1.856008910000000e+00 |
9.280000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
2.017626310000000e+00 |
2.017626310000000e+00 |
1.010000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Int[n*v_xc] |
-2.082080710000000e+00 |
-2.082080710000000e+00 |
1.040000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-1.008813150000000e+00 |
-1.008813150000000e+00 |
5.040000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-5.726384000000000e-02 |
-5.726384000000000e-02 |
2.860000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
2.663518380000000e+00 |
2.663518380000000e+00 |
1.330000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-6.472699510000000e+00 |
-6.472699510000000e+00 |
3.240000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [1 - up] |
-9.280030000000000e-01 |
-9.280030000000000e-01 |
4.640000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [2 - dn] |
-9.575500000000001e-02 |
-9.575500000000001e-02 |
4.790000000000000e-05 |
0.000000000000000e+00 |
PASS |