| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
4.000000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Total energy |
-2.228706330800000e+02 |
-2.228798547900000e+02 |
2.750000000000000e-06 |
9.221709999991390e-03 |
FAIL |
| Ion-ion energy |
-2.127032468100000e+02 |
-2.127032468100000e+02 |
1.060000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-8.285294450000000e+00 |
-8.330265860000001e+00 |
6.520000000000000e-06 |
4.497141000000049e-02 |
FAIL |
| Hartree energy |
1.729526698000000e+01 |
1.729323236000000e+01 |
1.900000000000000e-06 |
2.034620000003429e-03 |
FAIL |
| Exchange energy |
-7.519599069000000e+01 |
-7.519452739000000e+01 |
9.500000000000000e-07 |
-1.463299999997503e-03 |
FAIL |
| Correlation energy |
-1.006136406000000e+01 |
-1.006156422000000e+01 |
1.300000000000000e-07 |
2.001599999985615e-04 |
FAIL |
| Kinetic energy |
8.937871148000001e+01 |
8.936860670000000e+01 |
2.200000000000000e-06 |
1.010478000000603e-02 |
FAIL |
| External energy |
-3.700069958000000e+01 |
-3.699816760000000e+01 |
3.300000000000000e-06 |
-2.531980000007650e-03 |
FAIL |
| Hubbard energy |
5.416691100000000e+00 |
5.415811280000000e+00 |
2.710000000000000e-06 |
8.798200000006418e-04 |
FAIL |
| V Si1-Si2 |
2.120195000000000e+00 |
2.101093000000000e+00 |
1.050000000000000e-05 |
1.910199999999973e-02 |
FAIL |
| Intersite Occupation Si2 NN8 px-px |
-2.406205100000000e-01 |
-2.396832900000000e-01 |
2.010000000000000e-06 |
-9.372200000000164e-04 |
FAIL |
| Intersite Occupation Si2 NN9 s-s |
-1.335954000000000e-01 |
4.513000000000000e-05 |
4.810000000000000e-07 |
-1.336405300000000e-01 |
FAIL |