Input 23-hybrids.01-ace.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Eigenvalue 2 |
-7.118487000000000e+00 |
-7.118487000000000e+00 |
3.560000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 |
-6.947847000000000e+00 |
-6.947847000000000e+00 |
3.470000000000000e-05 |
0.000000000000000e+00 |
PASS |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-1.789442298000000e+01 |
-1.789442298000000e+01 |
8.950000000000000e-08 |
-3.552713678800501e-15 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.788695806000000e+01 |
-1.788695806000000e+01 |
8.940000000000001e-08 |
-3.552713678800501e-15 |
PASS |
| Hartree energy |
7.464910000000000e-03 |
7.464910000000000e-03 |
3.730000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
2.701107200000000e-01 |
2.701107200000000e-01 |
1.350000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-1.691481625000000e+01 |
-1.691481625000000e+01 |
8.460000000000000e-08 |
0.000000000000000e+00 |
PASS |
| k-point 2 (x) |
2.500000000000000e-02 |
2.500000000000000e-02 |
1.000000000000000e-15 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-9.128650000000000e+00 |
-9.128650000000000e+00 |
4.560000000000000e-04 |
0.000000000000000e+00 |
PASS |