| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-7.897457110000000e+00 |
-7.897457110000000e+00 |
3.950000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
-7.857800700000000e+00 |
-7.857800800000000e+00 |
3.930000000000000e-06 |
9.999999939225290e-08 |
PASS |
| Eigenvalues sum |
-2.151549700000000e-01 |
-2.151549700000000e-01 |
1.080000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
5.644731500000000e-01 |
5.644731500000000e-01 |
2.820000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-2.039404350000000e+00 |
-2.039404350000000e+00 |
1.020000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-3.754018800000000e-01 |
-3.754018600000000e-01 |
1.880000000000000e-07 |
-2.000000004498403e-08 |
PASS |
| Kinetic energy |
3.106535760000000e+00 |
3.106535760000000e+00 |
1.550000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-1.301749180000000e+00 |
-1.301749180000000e+00 |
6.509999999999999e-08 |
0.000000000000000e+00 |
PASS |
| Hubbard energy |
5.890100000000000e-03 |
5.889940000000001e-03 |
2.940000000000000e-07 |
1.599999999990498e-07 |
PASS |
| U 3p Si1 |
1.612350000000000e-01 |
1.612300000000000e-01 |
8.059999999999999e-05 |
4.999999999977245e-06 |
PASS |
| U 3p Si2 |
1.612350000000000e-01 |
1.612300000000000e-01 |
8.059999999999999e-05 |
4.999999999977245e-06 |
PASS |
| Occupation Ni2 up-down 3d4 |
1.191826330000000e+00 |
1.191826500000000e+00 |
5.960000000000000e-07 |
-1.699999998550084e-07 |
PASS |
| Occupation Ni2 up-down 3d5 |
1.191826330000000e+00 |
1.191826500000000e+00 |
5.960000000000000e-07 |
-1.699999998550084e-07 |
PASS |
| k-point 1 (x) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 1 (y) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 1 (z) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-2.844710000000000e-01 |
-2.844700000000000e-01 |
1.420000000000000e-04 |
-9.999999999732445e-07 |
PASS |
| Eigenvalue 2 |
1.585420000000000e-01 |
1.585360000000000e-01 |
7.930000000000000e-06 |
5.999999999978245e-06 |
PASS |
| Eigenvalue 3 |
1.585420000000000e-01 |
1.585360000000000e-01 |
7.930000000000000e-06 |
5.999999999978245e-06 |
PASS |
| Eigenvalue 4 |
1.585420000000000e-01 |
1.585360000000000e-01 |
7.930000000000000e-06 |
5.999999999978245e-06 |
PASS |