Input 23-hybrids.03-Si_pbe0.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
3.470000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Total energy |
-8.708054770000000e+00 |
-8.708054040000000e+00 |
4.000000000000000e-06 |
-7.300000000043383e-07 |
PASS |
| Ion-ion energy |
-7.857800700000000e+00 |
-7.857800800000000e+00 |
3.930000000000000e-06 |
9.999999939225290e-08 |
PASS |
| Eigenvalues sum |
-2.959116000000000e-01 |
-2.959116200000000e-01 |
1.480000000000000e-07 |
1.999999998947288e-08 |
PASS |
| Hartree energy |
5.832461000000000e-01 |
5.832461000000000e-01 |
2.920000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
3.130350720000000e+00 |
3.130350730000000e+00 |
1.570000000000000e-07 |
-9.999999939225290e-09 |
PASS |
| External energy |
-1.335231500000000e+00 |
-1.335231510000000e+00 |
6.680000000000000e-08 |
1.000000016126990e-08 |
PASS |
| k-point 2 (x) |
3.333330000000000e-01 |
3.333330000000000e-01 |
1.670000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-2.656440000000000e-01 |
-2.656430000000000e-01 |
1.330000000000000e-05 |
-9.999999999732445e-07 |
PASS |
| Eigenvalue 2 |
-4.933700000000000e-02 |
-4.933700000000000e-02 |
2.470000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 |
1.236880000000000e-01 |
1.236890000000000e-01 |
6.180000000000000e-06 |
-9.999999999871223e-07 |
PASS |