Input 03-sodium_chain.01-ground_state.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Space group |
1.230000000000000e+02 |
1.230000000000000e+02 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| No. of symmetries |
1.600000000000000e+01 |
1.600000000000000e+01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
2.021960190000000e+00 |
2.021960160000000e+00 |
1.010000000000000e-06 |
3.000000026176508e-08 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.455995870000000e+00 |
-3.455995870000000e+00 |
3.460000000000000e-14 |
-4.440892098500626e-16 |
PASS |
| Hartree energy |
-4.551475340000000e+00 |
-4.551475340000001e+00 |
2.280000000000000e-08 |
8.881784197001252e-16 |
PASS |
| Exchange energy |
-2.359241690000000e+00 |
-2.359241690000000e+00 |
1.180000000000000e-08 |
-4.440892098500626e-16 |
PASS |
| Correlation energy |
-7.352282200000000e-01 |
-7.352283300000000e-01 |
3.680000000000000e-07 |
1.099999999976120e-07 |
PASS |
| Kinetic energy |
1.636914630000000e+00 |
1.636914630000000e+00 |
8.180000000000000e-08 |
-2.220446049250313e-16 |
PASS |
| External energy |
8.030990500000000e+00 |
8.030990720000000e+00 |
4.020000000000000e-07 |
-2.200000004393132e-07 |
PASS |