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 |
-2.228807030500000e+02 |
-2.228807026000000e+02 |
1.800000000000000e-06 |
-4.499999874951754e-07 |
PASS |
| Ion-ion energy |
-2.127032468100000e+02 |
-2.127032468100000e+02 |
1.060000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-8.331634890000000e+00 |
-8.331634510000001e+00 |
1.600000000000000e-06 |
-3.799999994669179e-07 |
PASS |
| Hartree energy |
1.729242778000000e+01 |
1.729242832000000e+01 |
6.160000000000000e-07 |
-5.399999984945225e-07 |
PASS |
| Exchange energy |
-7.519434404000000e+01 |
-7.519434432999999e+01 |
3.760000000000000e-07 |
2.899999884675708e-07 |
PASS |
| Correlation energy |
-1.006143571000000e+01 |
-1.006143570000000e+01 |
5.030000000000000e-08 |
-9.999999051046871e-09 |
PASS |
| Kinetic energy |
8.936629951000000e+01 |
8.936630008000000e+01 |
6.650000000000000e-07 |
-5.699999974240200e-07 |
PASS |
| External energy |
-3.699614756000000e+01 |
-3.699614839000000e+01 |
9.900000000000001e-07 |
8.300000047256617e-07 |
PASS |
| Hubbard energy |
5.415745710000000e+00 |
5.415745760000000e+00 |
2.710000000000000e-07 |
-4.999999969612645e-08 |
PASS |
| V Si1-Si2 |
2.101093000000000e+00 |
2.101093000000000e+00 |
1.050000000000000e-05 |
0.000000000000000e+00 |
PASS |