Input 10-intersite.02-silicon.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
4.000000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Total energy |
-2.228807012400000e+02 |
-2.228807026000000e+02 |
1.800000000000000e-06 |
1.359999998840067e-06 |
PASS |
| Ion-ion energy |
-2.127032468100000e+02 |
-2.127032468100000e+02 |
1.060000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-8.331630360000000e+00 |
-8.331634510000001e+00 |
3.950000000000000e-06 |
4.150000000535670e-06 |
FAIL |
| Hartree energy |
1.729242872000000e+01 |
1.729242832000000e+01 |
1.900000000000000e-06 |
4.000000011217253e-07 |
PASS |
| Exchange energy |
-7.519434449000001e+01 |
-7.519434432999999e+01 |
9.500000000000000e-07 |
-1.600000132384594e-07 |
PASS |
| Correlation energy |
-1.006143565000000e+01 |
-1.006143570000000e+01 |
1.300000000000000e-07 |
5.000000058430487e-08 |
PASS |
| Kinetic energy |
8.936630038000000e+01 |
8.936630008000000e+01 |
2.200000000000000e-06 |
2.999999964004019e-07 |
PASS |
| External energy |
-3.699614905000000e+01 |
-3.699614839000000e+01 |
3.300000000000000e-06 |
-6.599999977652260e-07 |
PASS |
| Hubbard energy |
5.415745440000000e+00 |
5.415745760000000e+00 |
3.000000000000000e-07 |
-3.199999998315661e-07 |
FAIL |
| V Si1-Si2 |
2.101093000000000e+00 |
2.101093000000000e+00 |
1.050000000000000e-05 |
0.000000000000000e+00 |
PASS |