Input 38-carbon_atom_cgal_box.01-gs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-1.467349183600000e+02 |
-1.467349182000000e+02 |
7.340000000000000e-07 |
-1.599999848167499e-07 |
PASS |
| Eigenvalue [1up] |
-1.444088800000000e+01 |
-1.444088700000000e+01 |
7.220000000000000e-06 |
-9.999999992515995e-07 |
PASS |
| Occupation [1up] |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [4down] |
-3.650064000000000e+00 |
-3.650064000000000e+00 |
1.830000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Occupation [4down] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| inner points |
4.517700000000000e+04 |
4.517700000000000e+04 |
2.260000000000000e+01 |
0.000000000000000e+00 |
PASS |
| total points |
6.960900000000000e+04 |
6.960900000000000e+04 |
3.480000000000000e+01 |
0.000000000000000e+00 |
PASS |