| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
4.000000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Total energy |
-2.228798576300000e+02 |
-2.228798551400000e+02 |
3.280000000000000e-06 |
-2.490000014176985e-06 |
PASS |
| Ion-ion energy |
-2.127032468100000e+02 |
-2.127032468100000e+02 |
1.060000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-8.330266070000000e+00 |
-8.330265860000001e+00 |
6.520000000000000e-06 |
-2.099999996119095e-07 |
PASS |
| Hartree energy |
1.729323395000000e+01 |
1.729323236000000e+01 |
1.900000000000000e-06 |
1.590000003659497e-06 |
PASS |
| Exchange energy |
-7.519452825000000e+01 |
-7.519452739000000e+01 |
9.500000000000000e-07 |
-8.600000001024455e-07 |
PASS |
| Correlation energy |
-1.006156419000000e+01 |
-1.006156422000000e+01 |
1.300000000000000e-07 |
2.999999892949745e-08 |
PASS |
| Kinetic energy |
8.936860865000000e+01 |
8.936860670000000e+01 |
2.200000000000000e-06 |
1.949999997918894e-06 |
PASS |
| External energy |
-3.699817025000000e+01 |
-3.699816760000000e+01 |
3.300000000000000e-06 |
-2.650000006099162e-06 |
PASS |
| Hubbard energy |
5.415811810000000e+00 |
5.415811280000000e+00 |
2.710000000000000e-06 |
5.300000003316541e-07 |
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 |
4.519000000000000e-05 |
4.513000000000000e-05 |
4.810000000000000e-07 |
5.999999999999604e-08 |
PASS |