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 |
-2.228807013600000e+02 |
-2.228807026000000e+02 |
1.800000000000000e-06 |
1.240000017332932e-06 |
PASS |
| Ion-ion energy |
-2.127032468100000e+02 |
-2.127032468100000e+02 |
1.060000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-8.331633569999999e+00 |
-8.331634510000001e+00 |
3.950000000000000e-06 |
9.400000013926046e-07 |
PASS |
| Hartree energy |
1.729242802000000e+01 |
1.729242832000000e+01 |
1.900000000000000e-06 |
-2.999999999531155e-07 |
PASS |
| Exchange energy |
-7.519434416000000e+01 |
-7.519434432999999e+01 |
9.500000000000000e-07 |
1.699999927495810e-07 |
PASS |
| Correlation energy |
-1.006143571000000e+01 |
-1.006143570000000e+01 |
1.300000000000000e-07 |
-9.999999051046871e-09 |
PASS |
| Kinetic energy |
8.936629986000000e+01 |
8.936630008000000e+01 |
2.200000000000000e-06 |
-2.200000039920269e-07 |
PASS |
| External energy |
-3.699614803000000e+01 |
-3.699614839000000e+01 |
3.300000000000000e-06 |
3.600000013648241e-07 |
PASS |
| Hubbard energy |
5.415745700000000e+00 |
5.415745760000000e+00 |
3.000000000000000e-07 |
-5.999999963535174e-08 |
PASS |
| V Si1-Si2 |
2.101093000000000e+00 |
2.101093000000000e+00 |
1.050000000000000e-05 |
0.000000000000000e+00 |
PASS |