| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
4.000000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Total energy |
-2.228798569600000e+02 |
-2.228798551400000e+02 |
2.780000000000000e-06 |
-1.820000022689783e-06 |
PASS |
| Ion-ion energy |
-2.127032468100000e+02 |
-2.127032468100000e+02 |
1.060000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-8.330263410000001e+00 |
-8.330265860000001e+00 |
6.520000000000000e-06 |
2.450000000209229e-06 |
PASS |
| Hartree energy |
1.729323204000000e+01 |
1.729323236000000e+01 |
1.900000000000000e-06 |
-3.199999980552093e-07 |
PASS |
| Exchange energy |
-7.519452720000000e+01 |
-7.519452739000000e+01 |
9.500000000000000e-07 |
1.900000086152431e-07 |
PASS |
| Correlation energy |
-1.006156424000000e+01 |
-1.006156422000000e+01 |
1.300000000000000e-07 |
-1.999999987845058e-08 |
PASS |
| Kinetic energy |
8.936860652999999e+01 |
8.936860670000000e+01 |
2.200000000000000e-06 |
-1.700000069604357e-07 |
PASS |
| External energy |
-3.699816727000000e+01 |
-3.699816760000000e+01 |
3.300000000000000e-06 |
3.299999917771856e-07 |
PASS |
| Hubbard energy |
5.415811320000000e+00 |
5.415811280000000e+00 |
5.940000000000001e-07 |
4.000000064507958e-08 |
PASS |
| V Si1-Si2 |
2.101086000000000e+00 |
2.101093000000000e+00 |
1.050000000000000e-05 |
-7.000000000090267e-06 |
PASS |
| Intersite Occupation Si2 NN8 px-px |
-2.396851100000000e-01 |
-2.396832900000000e-01 |
2.010000000000000e-06 |
-1.820000000013478e-06 |
PASS |
| Intersite Occupation Si2 NN9 s-s |
4.506000000000000e-05 |
4.513000000000000e-05 |
4.810000000000000e-07 |
-7.000000000000441e-08 |
PASS |