Input 08-loewdin.03-intersite_domains.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
0.000000000000000e+00 |
0.000000000000000e+00 |
2.810000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-7.884785510000000e+00 |
-7.880781360000000e+00 |
3.940000000000000e-07 |
-4.004150000000095e-03 |
FAIL |
| Ion-ion energy |
-7.857800700000000e+00 |
-7.857800700000000e+00 |
3.930000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.427167100000000e-01 |
-1.439442900000000e-01 |
7.200000000000000e-08 |
1.227580000000006e-03 |
FAIL |
| Hartree energy |
5.755485299999999e-01 |
5.742183100000000e-01 |
2.870000000000000e-07 |
1.330219999999938e-03 |
FAIL |
| Exchange energy |
-2.044519760000000e+00 |
-2.044056430000000e+00 |
1.020000000000000e-07 |
-4.633300000000951e-04 |
FAIL |
| Correlation energy |
-3.757593900000000e-01 |
-3.757258200000000e-01 |
1.880000000000000e-07 |
-3.357000000003829e-05 |
FAIL |
| External energy |
-1.316902420000000e+00 |
-1.314592580000000e+00 |
6.570000000000000e-08 |
-2.309839999999896e-03 |
FAIL |
| Hubbard energy |
-1.300022900000000e-01 |
-1.265153900000000e-01 |
6.330000000000000e-08 |
-3.486899999999987e-03 |
FAIL |
| Kinetic energy |
3.149731180000000e+00 |
3.147532230000000e+00 |
1.570000000000000e-07 |
2.198949999999478e-03 |
FAIL |
| U 3p Si1 |
8.897400000000000e-02 |
8.893000000000000e-02 |
4.450000000000000e-04 |
4.400000000000237e-05 |
PASS |
| U 3p Si2 |
9.619300000000000e-02 |
8.893000000000000e-02 |
4.450000000000000e-04 |
7.263000000000006e-03 |
FAIL |
| V 3p-3p |
6.005800000000000e-02 |
5.618000000000000e-02 |
2.810000000000000e-04 |
3.878000000000000e-03 |
FAIL |