Input 28-carbon_big_box.01-ground_state.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 |
-1.016391275000000e+01 |
-1.016393580000000e+01 |
1.000000000000000e-04 |
2.305000000113466e-05 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-9.213231980000000e+00 |
-9.213246620000000e+00 |
1.000000000000000e-04 |
1.463999999984367e-05 |
PASS |
| Hartree energy |
1.067930460000000e+00 |
1.067941250000000e+00 |
1.000000000000000e-04 |
-1.079000000014929e-05 |
PASS |
| Int[n*v_xc] |
-5.025650000000000e-01 |
-5.025749300000000e-01 |
1.000000000000000e-04 |
9.929999999935823e-06 |
PASS |
| Exchange energy |
-3.067801600000000e-01 |
-3.067869100000000e-01 |
1.000000000000000e-04 |
6.749999999999812e-06 |
PASS |
| Correlation energy |
-7.853515000000000e-02 |
-7.853594999999999e-02 |
1.000000000000000e-04 |
7.999999999952490e-07 |
PASS |
| Kinetic energy |
1.508176800000000e-01 |
1.508257000000000e-01 |
1.000000000000000e-04 |
-8.019999999997474e-06 |
PASS |
| External energy |
-1.099734546000000e+01 |
-1.099738571000000e+01 |
1.000000000000000e-04 |
4.024999999963086e-05 |
PASS |
| Eigenvalue [1up] |
-4.545933000000000e+00 |
-4.545943000000000e+00 |
1.000000000000000e-04 |
1.000000000050960e-05 |
PASS |
| Occupation [1up] |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [4down] |
-3.499800000000000e-02 |
-3.500600000000000e-02 |
1.000000000000000e-04 |
8.000000000001062e-06 |
PASS |
| Occupation [4down] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |