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 |
-2.228807027900000e+02 |
-2.228807026000000e+02 |
1.800000000000000e-06 |
-1.899999801935337e-07 |
PASS |
| Ion-ion energy |
-2.127032468100000e+02 |
-2.127032468100000e+02 |
1.060000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-8.331634270000000e+00 |
-8.331634510000001e+00 |
3.950000000000000e-06 |
2.400000003177638e-07 |
PASS |
| Hartree energy |
1.729242793000000e+01 |
1.729242832000000e+01 |
1.900000000000000e-06 |
-3.900000002943216e-07 |
PASS |
| Exchange energy |
-7.519434412000000e+01 |
-7.519434432999999e+01 |
9.500000000000000e-07 |
2.099999960591958e-07 |
PASS |
| Correlation energy |
-1.006143570000000e+01 |
-1.006143570000000e+01 |
1.300000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
8.936629970000000e+01 |
8.936630008000000e+01 |
2.200000000000000e-06 |
-3.800000030196315e-07 |
PASS |
| External energy |
-3.699614784000000e+01 |
-3.699614839000000e+01 |
3.300000000000000e-06 |
5.500000028746399e-07 |
PASS |
| Hubbard energy |
5.415745690000000e+00 |
5.415745760000000e+00 |
3.000000000000000e-07 |
-7.000000046275545e-08 |
PASS |
| V Si1-Si2 |
2.101093000000000e+00 |
2.101093000000000e+00 |
1.050000000000000e-05 |
0.000000000000000e+00 |
PASS |