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 |
-2.079880747000000e+01 |
-2.079863452000000e+01 |
1.910000000000000e-04 |
-1.729499999996165e-04 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-5.358403370000000e+00 |
-5.358280375000000e+00 |
1.360000000000000e-04 |
-1.229950000007918e-04 |
PASS |
| Hartree energy |
1.803767301000000e+01 |
1.803741040000000e+01 |
2.890000000000000e-04 |
2.626099999964993e-04 |
PASS |
| Int[n*v_xc] |
-5.880557770000000e+00 |
-5.880130274999999e+00 |
4.850000000000000e-04 |
-4.274950000011657e-04 |
PASS |
| Exchange energy |
-3.283288870000000e+00 |
-3.283067635000000e+00 |
2.440000000000000e-04 |
-2.212349999997087e-04 |
PASS |
| Correlation energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
7.809057810000000e+00 |
7.808949300000000e+00 |
1.200000000000000e-04 |
1.085099999995620e-04 |
PASS |
| External energy |
-4.336224918000000e+01 |
-4.336200380000000e+01 |
2.710000000000000e-04 |
-2.453800000026263e-04 |
PASS |
| Eigenvalue 1 |
-1.050886000000000e+00 |
-1.050868000000000e+00 |
1.980000000000000e-05 |
-1.800000000007351e-05 |
PASS |
| Eigenvalue 2 |
-5.427770000000000e-01 |
-5.427870000000000e-01 |
2.710000000000000e-05 |
1.000000000006551e-05 |
PASS |
| Eigenvalue 3 |
-5.427720000000000e-01 |
-5.427440000000000e-01 |
3.080000000000000e-05 |
-2.800000000002800e-05 |
PASS |
| Eigenvalue 4 |
-5.427670000000000e-01 |
-5.427419999999999e-01 |
2.810000000000000e-05 |
-2.500000000005276e-05 |
PASS |