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 |
-2.079873579000000e+01 |
-2.079877188000000e+01 |
3.970000000000000e-05 |
3.609000000182050e-05 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-5.358383940000000e+00 |
-5.358393790000000e+00 |
1.080000000000000e-05 |
9.849999999644865e-06 |
PASS |
| Hartree energy |
1.803763365000000e+01 |
1.803765340000000e+01 |
2.170000000000000e-05 |
-1.974999999987403e-05 |
PASS |
| Int[n*v_xc] |
-5.880571080000000e+00 |
-5.880564305000000e+00 |
7.450000000000000e-06 |
-6.775000000125431e-06 |
PASS |
| Exchange energy |
-3.283289280000000e+00 |
-3.283288990000000e+00 |
3.190000000000000e-07 |
-2.900000000138903e-07 |
PASS |
| Correlation energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
7.808841030000000e+00 |
7.808949565000000e+00 |
1.190000000000000e-04 |
-1.085349999998542e-04 |
PASS |
| External energy |
-4.336192119000000e+01 |
-4.336208538000000e+01 |
1.810000000000000e-04 |
1.641899999995644e-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 |