Input 07-sic.01-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 |
-2.079873588000000e+01 |
-2.079877188000000e+01 |
3.970000000000000e-05 |
3.600000000147929e-05 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-5.358383960000000e+00 |
-5.358393790000000e+00 |
1.080000000000000e-05 |
9.829999999766414e-06 |
PASS |
| Hartree energy |
1.803763366000000e+01 |
1.803765340000000e+01 |
2.170000000000000e-05 |
-1.973999999904663e-05 |
PASS |
| Int[n*v_xc] |
-5.880571000000000e+00 |
-5.880564305000000e+00 |
7.450000000000000e-06 |
-6.694999999723450e-06 |
PASS |
| Exchange energy |
-3.283289260000000e+00 |
-3.283288990000000e+00 |
3.190000000000000e-07 |
-2.700000001354397e-07 |
PASS |
| Correlation energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
7.808841100000000e+00 |
7.808949565000000e+00 |
1.190000000000000e-04 |
-1.084649999993914e-04 |
PASS |
| External energy |
-4.336192127000000e+01 |
-4.336208538000000e+01 |
1.810000000000000e-04 |
1.641099999929452e-04 |
PASS |
| Eigenvalue 1 |
-1.050877000000000e+00 |
-1.050882000000000e+00 |
5.250000000000000e-06 |
5.000000000032756e-06 |
PASS |
| Eigenvalue 2 |
-5.427770000000000e-01 |
-5.427770000000000e-01 |
2.710000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 |
-5.427720000000000e-01 |
-5.427720000000000e-01 |
2.710000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 |
-5.427670000000000e-01 |
-5.427670000000000e-01 |
2.710000000000000e-05 |
0.000000000000000e+00 |
PASS |