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 |
-2.228807011000000e+02 |
-2.228807026000000e+02 |
1.800000000000000e-06 |
1.499999996212864e-06 |
PASS |
| Ion-ion energy |
-2.127032468100000e+02 |
-2.127032468100000e+02 |
1.060000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-8.331633240000000e+00 |
-8.331634510000001e+00 |
1.600000000000000e-06 |
1.270000000275218e-06 |
PASS |
| Hartree energy |
1.729242810000000e+01 |
1.729242832000000e+01 |
6.160000000000000e-07 |
-2.200000004393132e-07 |
PASS |
| Exchange energy |
-7.519434419000000e+01 |
-7.519434432999999e+01 |
3.760000000000000e-07 |
1.399999973727972e-07 |
PASS |
| Correlation energy |
-1.006143570000000e+01 |
-1.006143570000000e+01 |
5.030000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
8.936629994000000e+01 |
8.936630008000000e+01 |
6.650000000000000e-07 |
-1.399999973727972e-07 |
PASS |
| External energy |
-3.699614816000000e+01 |
-3.699614839000000e+01 |
9.900000000000001e-07 |
2.300000048194306e-07 |
PASS |
| Hubbard energy |
5.415745690000000e+00 |
5.415745760000000e+00 |
2.710000000000000e-07 |
-7.000000046275545e-08 |
PASS |
| V Si1-Si2 |
2.101093000000000e+00 |
2.101093000000000e+00 |
1.050000000000000e-05 |
0.000000000000000e+00 |
PASS |