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 |
2.021960110000000e+00 |
2.021960160000000e+00 |
1.010000000000000e-06 |
-4.999999969612645e-08 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.455995610000000e+00 |
-3.455995490000000e+00 |
1.730000000000000e-07 |
-1.200000001588819e-07 |
PASS |
| Hartree energy |
-4.551474950000000e+00 |
-4.551474860000000e+00 |
2.280000000000000e-07 |
-9.000000034120603e-08 |
PASS |
| Exchange energy |
-2.359241850000000e+00 |
-2.359241890000000e+00 |
1.180000000000000e-07 |
3.999999975690116e-08 |
PASS |
| Correlation energy |
-7.352282500000000e-01 |
-7.352283300000000e-01 |
3.680000000000000e-07 |
7.999999995789153e-08 |
PASS |
| Kinetic energy |
1.636914500000000e+00 |
1.636914540000000e+00 |
8.180000000000000e-08 |
-3.999999997894577e-08 |
PASS |
| External energy |
8.030990720000000e+00 |
8.030990720000000e+00 |
4.020000000000000e-07 |
0.000000000000000e+00 |
PASS |