Input 23-hybrids.04-parstates.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
6.180000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Total energy |
-8.008290049999999e+00 |
-8.008290040000000e+00 |
4.000000000000000e-07 |
-9.999999051046871e-09 |
PASS |
| Ion-ion energy |
-7.857800700000000e+00 |
-7.857800800000000e+00 |
3.930000000000000e-06 |
9.999999939225290e-08 |
PASS |
| Eigenvalues sum |
-2.959102800000000e-01 |
-2.959102600000000e-01 |
5.500000000000000e-08 |
-2.000000004498403e-08 |
PASS |
| Hartree energy |
5.832466400000000e-01 |
5.832466300000000e-01 |
2.920000000000000e-07 |
1.000000005024759e-08 |
PASS |
| Kinetic energy |
3.130348740000000e+00 |
3.130348730000000e+00 |
1.570000000000000e-07 |
9.999999939225290e-09 |
PASS |
| External energy |
-1.335229760000000e+00 |
-1.335229750000000e+00 |
6.680000000000000e-08 |
-9.999999939225290e-09 |
PASS |
| k-point 2 (x) |
3.333330000000000e-01 |
3.333330000000000e-01 |
1.670000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-2.656430000000000e-01 |
-2.656430000000000e-01 |
1.330000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
-4.933600000000000e-02 |
-4.933600000000000e-02 |
2.470000000000000e-07 |
6.938893903907228e-18 |
PASS |
| Eigenvalue 3 |
1.236880000000000e-01 |
1.236890000000000e-01 |
6.180000000000000e-06 |
-9.999999999871223e-07 |
PASS |