Input 16-sodium_chain_cylinder.03-ground_state_disp.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
5.910000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Space group |
1.230000000000000e+02 |
1.230000000000000e+02 |
5.910000000000000e-06 |
0.000000000000000e+00 |
PASS |
| No. of symmetries |
1.600000000000000e+01 |
1.600000000000000e+01 |
5.910000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Total energy |
2.060797500000000e+00 |
2.060797500000000e+00 |
1.030000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.395916790000000e+00 |
-3.395916790000000e+00 |
1.700000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
-4.526368120000000e+00 |
-4.526368120000000e+00 |
2.260000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-2.369910680000000e+00 |
-2.369910680000000e+00 |
1.180000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-7.374788400000000e-01 |
-7.374788400000000e-01 |
3.690000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.692960610000000e+00 |
1.692960610000000e+00 |
8.460000000000000e-08 |
0.000000000000000e+00 |
PASS |
| External energy |
8.001594239999999e+00 |
8.001594239999999e+00 |
4.000000000000000e-07 |
0.000000000000000e+00 |
PASS |