Input 07-sic.02-scdm.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
2.710000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Total energy |
-2.092806028000000e+01 |
-2.092809308000000e+01 |
3.340000000000000e-05 |
3.279999999961092e-05 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-5.491528150000000e+00 |
-5.491539439999999e+00 |
1.140000000000000e-05 |
1.128999999977509e-05 |
PASS |
| Hartree energy |
1.818232037000000e+01 |
1.818233363000000e+01 |
1.250000000000000e-05 |
-1.325999999934879e-05 |
FAIL |
| Int[n*v_xc] |
-6.191518470000000e+00 |
-6.191503500000000e+00 |
1.730000000000000e-05 |
-1.497000000050264e-05 |
PASS |
| Exchange energy |
-3.445730230000000e+00 |
-3.445723510000000e+00 |
7.800000000000000e-06 |
-6.720000000015602e-06 |
PASS |
| Correlation energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
7.925350860000000e+00 |
7.925444940000000e+00 |
1.020000000000000e-04 |
-9.408000000021843e-05 |
PASS |
| External energy |
-4.359000197000000e+01 |
-4.359014637000000e+01 |
1.550000000000000e-04 |
1.443999999963808e-04 |
PASS |
| Eigenvalue 1 |
-1.070264000000000e+00 |
-1.070268000000000e+00 |
4.400000000000000e-06 |
3.999999999892978e-06 |
PASS |
| Eigenvalue 2 |
-5.607150000000000e-01 |
-5.607150000000000e-01 |
2.800000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 |
-5.603160000000000e-01 |
-5.603170000000000e-01 |
2.800000000000000e-05 |
9.999999999177334e-07 |
PASS |
| Eigenvalue 4 |
-5.544690000000000e-01 |
-5.544700000000000e-01 |
2.770000000000000e-04 |
1.000000000028756e-06 |
PASS |