Input 01-carbon_atom.04-smear.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
6.809999999999999e-08 |
0.000000000000000e+00 |
PASS |
| Total energy |
-1.467410559500000e+02 |
-1.467410507200000e+02 |
7.340000000000000e-08 |
-5.230000027722781e-06 |
FAIL |
| Eigenvalue [1up] |
-1.446079800000000e+01 |
-1.446074200000000e+01 |
7.230000000000000e-06 |
-5.600000000072214e-05 |
FAIL |
| Occupation [1up] |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [4down] |
-3.681704000000000e+00 |
-3.681657000000000e+00 |
1.840000000000000e-05 |
-4.699999999990823e-05 |
FAIL |
| Occupation [4down] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |