| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
4.000000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Total energy |
-2.228798561000000e+02 |
-2.228798573600000e+02 |
2.640000000000000e-06 |
1.259999976355175e-06 |
PASS |
| Ion-ion energy |
-2.127032468100000e+02 |
-2.127032468100000e+02 |
1.060000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-8.330263080000000e+00 |
-8.330265409999999e+00 |
3.780000000000000e-06 |
2.329999999162169e-06 |
PASS |
| Hartree energy |
1.729323197000000e+01 |
1.729323236000000e+01 |
1.170000000000000e-06 |
-3.899999967416079e-07 |
PASS |
| Exchange energy |
-7.519452716000001e+01 |
-7.519452739000000e+01 |
5.940000000000001e-07 |
2.299999977140033e-07 |
PASS |
| Correlation energy |
-1.006156423000000e+01 |
-1.006156422000000e+01 |
5.500000000000000e-08 |
-1.000000082740371e-08 |
PASS |
| Kinetic energy |
8.936860641000000e+01 |
8.936860670000000e+01 |
1.270000000000000e-06 |
-2.900000026784255e-07 |
PASS |
| External energy |
-3.699816713000000e+01 |
-3.699816760000000e+01 |
1.910000000000000e-06 |
4.699999962554102e-07 |
PASS |
| Hubbard energy |
5.415811250000000e+00 |
5.415811330000000e+00 |
2.710000000000000e-07 |
-8.000000040198074e-08 |
PASS |
| V Si1-Si2 |
2.101086000000000e+00 |
2.101093000000000e+00 |
1.050000000000000e-05 |
-7.000000000090267e-06 |
PASS |
| Intersite Occupation Si2 NN8 px-px |
-2.396851200000000e-01 |
-2.396832900000000e-01 |
2.010000000000000e-06 |
-1.830000000008214e-06 |
PASS |
| Intersite Occupation Si2 NN9 s-s |
4.511000000000000e-05 |
4.513000000000000e-05 |
4.810000000000000e-07 |
-2.000000000000320e-08 |
PASS |