| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
4.000000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Total energy |
-2.228798580000000e+02 |
-2.228798547800000e+02 |
3.980000000000000e-06 |
-3.220000024839464e-06 |
PASS |
| Ion-ion energy |
-2.127032468100000e+02 |
-2.127032468100000e+02 |
1.060000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-8.330262100000001e+00 |
-8.330261000000000e+00 |
3.230000000000000e-06 |
-1.100000000420209e-06 |
PASS |
| Hartree energy |
1.729323347000000e+01 |
1.729323236000000e+01 |
1.900000000000000e-06 |
1.110000003023970e-06 |
PASS |
| Exchange energy |
-7.519452791000001e+01 |
-7.519452739000000e+01 |
9.500000000000000e-07 |
-5.200000003924288e-07 |
PASS |
| Correlation energy |
-1.006156417000000e+01 |
-1.006156422000000e+01 |
1.300000000000000e-07 |
4.999999880794803e-08 |
PASS |
| Kinetic energy |
8.936860809000000e+01 |
8.936860670000000e+01 |
2.200000000000000e-06 |
1.389999994216851e-06 |
PASS |
| External energy |
-3.699816962000000e+01 |
-3.699816760000000e+01 |
3.300000000000000e-06 |
-2.020000003710720e-06 |
PASS |
| Hubbard energy |
5.415811400000000e+00 |
5.415811560000000e+00 |
5.390000000000000e-07 |
-1.599999999157831e-07 |
PASS |
| V Si1-Si2 |
2.101086000000000e+00 |
2.101093000000000e+00 |
1.050000000000000e-05 |
-7.000000000090267e-06 |
PASS |
| Intersite Occupation Si2 NN8 px-px |
-2.396851100000000e-01 |
-2.396832900000000e-01 |
2.010000000000000e-06 |
-1.820000000013478e-06 |
PASS |
| Intersite Occupation Si2 NN9 s-s |
4.510000000000000e-05 |
4.513000000000000e-05 |
4.810000000000000e-07 |
-3.000000000000479e-08 |
PASS |