| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
4.000000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Total energy |
-2.228798592800000e+02 |
-2.228798573600000e+02 |
2.640000000000000e-06 |
-1.920000016752965e-06 |
PASS |
| Ion-ion energy |
-2.127032468100000e+02 |
-2.127032468100000e+02 |
1.060000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-8.330268840000000e+00 |
-8.330265409999999e+00 |
3.780000000000000e-06 |
-3.430000001358735e-06 |
PASS |
| Hartree energy |
1.729323131000000e+01 |
1.729323236000000e+01 |
1.170000000000000e-06 |
-1.049999998059548e-06 |
PASS |
| Exchange energy |
-7.519452685000000e+01 |
-7.519452739000000e+01 |
5.940000000000001e-07 |
5.400000020472362e-07 |
PASS |
| Correlation energy |
-1.006156427000000e+01 |
-1.006156422000000e+01 |
5.500000000000000e-08 |
-5.000000058430487e-08 |
PASS |
| Kinetic energy |
8.936860556000001e+01 |
8.936860670000000e+01 |
1.270000000000000e-06 |
-1.139999994848040e-06 |
PASS |
| External energy |
-3.699816587000000e+01 |
-3.699816760000000e+01 |
1.910000000000000e-06 |
1.729999993926867e-06 |
PASS |
| Hubbard energy |
5.415811360000000e+00 |
5.415811330000000e+00 |
2.710000000000000e-07 |
2.999999981767587e-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 |
4.508000000000000e-05 |
4.513000000000000e-05 |
4.810000000000000e-07 |
-5.000000000000122e-08 |
PASS |