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 |
-2.092806273000000e+01 |
-2.092809308000000e+01 |
3.340000000000000e-05 |
3.034999999940169e-05 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-5.491529050000000e+00 |
-5.491539439999999e+00 |
1.140000000000000e-05 |
1.038999999991574e-05 |
PASS |
| Hartree energy |
1.818232231000000e+01 |
1.818233363000000e+01 |
1.250000000000000e-05 |
-1.131999999870459e-05 |
PASS |
| Int[n*v_xc] |
-6.191519230000000e+00 |
-6.191503500000000e+00 |
1.730000000000000e-05 |
-1.573000000032465e-05 |
PASS |
| Exchange energy |
-3.445730600000000e+00 |
-3.445723510000000e+00 |
7.800000000000000e-06 |
-7.089999999987384e-06 |
PASS |
| Correlation energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
7.925352490000000e+00 |
7.925444940000000e+00 |
1.020000000000000e-04 |
-9.245000000035475e-05 |
PASS |
| External energy |
-4.359000515000000e+01 |
-4.359014637000000e+01 |
1.550000000000000e-04 |
1.412199999961672e-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 |
-5.603170000000000e-01 |
-5.603170000000000e-01 |
2.800000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 |
-5.544690000000000e-01 |
-5.544700000000000e-01 |
2.770000000000000e-04 |
1.000000000028756e-06 |
PASS |