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 |
-1.016389355000000e+01 |
-1.016393580000000e+01 |
1.000000000000000e-04 |
4.225000000168677e-05 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-9.213209689999999e+00 |
-9.213246620000000e+00 |
1.000000000000000e-04 |
3.693000000026814e-05 |
PASS |
| Hartree energy |
1.067933980000000e+00 |
1.067941250000000e+00 |
1.000000000000000e-04 |
-7.270000000003662e-06 |
PASS |
| Int[n*v_xc] |
-5.025667800000000e-01 |
-5.025749300000000e-01 |
1.000000000000000e-04 |
8.149999999984558e-06 |
PASS |
| Exchange energy |
-3.067813600000000e-01 |
-3.067869100000000e-01 |
1.000000000000000e-04 |
5.550000000020816e-06 |
PASS |
| Correlation energy |
-7.853530000000000e-02 |
-7.853594999999999e-02 |
1.000000000000000e-04 |
6.499999999909356e-07 |
PASS |
| Kinetic energy |
1.508190400000000e-01 |
1.508257000000000e-01 |
1.000000000000000e-04 |
-6.660000000019428e-06 |
PASS |
| External energy |
-1.099734898000000e+01 |
-1.099738571000000e+01 |
1.000000000000000e-04 |
3.672999999970727e-05 |
PASS |
| Eigenvalue [1up] |
-4.545927000000000e+00 |
-4.545943000000000e+00 |
1.000000000000000e-04 |
1.600000000046009e-05 |
PASS |
| Occupation [1up] |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [4down] |
-3.500800000000000e-02 |
-3.500600000000000e-02 |
1.000000000000000e-04 |
-1.999999999995061e-06 |
PASS |
| Occupation [4down] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |