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 |
-2.228807014600000e+02 |
-2.228807026000000e+02 |
1.800000000000000e-06 |
1.139999994848040e-06 |
PASS |
| Ion-ion energy |
-2.127032468100000e+02 |
-2.127032468100000e+02 |
1.060000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-8.331633719999999e+00 |
-8.331634510000001e+00 |
3.950000000000000e-06 |
7.900000014160469e-07 |
PASS |
| Hartree energy |
1.729242799000000e+01 |
1.729242832000000e+01 |
1.900000000000000e-06 |
-3.299999988826130e-07 |
PASS |
| Exchange energy |
-7.519434414000000e+01 |
-7.519434432999999e+01 |
9.500000000000000e-07 |
1.899999944043884e-07 |
PASS |
| Correlation energy |
-1.006143571000000e+01 |
-1.006143570000000e+01 |
1.300000000000000e-07 |
-9.999999051046871e-09 |
PASS |
| Kinetic energy |
8.936629981999999e+01 |
8.936630008000000e+01 |
2.200000000000000e-06 |
-2.600000073016417e-07 |
PASS |
| External energy |
-3.699614798000000e+01 |
-3.699614839000000e+01 |
3.300000000000000e-06 |
4.099999983964153e-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 |