Input 07-sic.01-gs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
5.000000000000000e-01 |
2.500000000000000e+00 |
5.000000000000000e-01 |
PASS |
| Total energy |
-2.079873421000000e+01 |
-2.079863452000000e+01 |
1.910000000000000e-04 |
-9.968999999898642e-05 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-5.358383070000000e+00 |
-5.358280375000000e+00 |
1.360000000000000e-04 |
-1.026950000007076e-04 |
PASS |
| Hartree energy |
1.803763278000000e+01 |
1.803741040000000e+01 |
2.890000000000000e-04 |
2.223799999967468e-04 |
PASS |
| Int[n*v_xc] |
-5.880570760000000e+00 |
-5.880130274999999e+00 |
4.850000000000000e-04 |
-4.404850000012672e-04 |
PASS |
| Exchange energy |
-3.283289110000000e+00 |
-3.283067635000000e+00 |
2.440000000000000e-04 |
-2.214750000000265e-04 |
PASS |
| Correlation energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
7.808840430000000e+00 |
7.808949300000000e+00 |
1.200000000000000e-04 |
-1.088700000000387e-04 |
PASS |
| External energy |
-4.336191987000000e+01 |
-4.336200380000000e+01 |
2.710000000000000e-04 |
8.392999999529138e-05 |
PASS |
| Eigenvalue 1 |
-1.050877000000000e+00 |
-1.050868000000000e+00 |
1.980000000000000e-05 |
-9.000000000147779e-06 |
PASS |
| Eigenvalue 2 |
-5.427760000000000e-01 |
-5.427870000000000e-01 |
2.710000000000000e-05 |
1.099999999998325e-05 |
PASS |
| Eigenvalue 3 |
-5.427710000000000e-01 |
-5.427440000000000e-01 |
3.080000000000000e-05 |
-2.699999999999925e-05 |
PASS |
| Eigenvalue 4 |
-5.427670000000000e-01 |
-5.427419999999999e-01 |
2.810000000000000e-05 |
-2.500000000005276e-05 |
PASS |