| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Total k-points |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Reduced k-points |
2.000000000000000e+00 |
2.000000000000000e+00 |
1.000000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Total energy |
-9.541789445000001e+01 |
-9.542175578000000e+01 |
4.360000000000000e-03 |
3.861329999992336e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.100377650000000e+00 |
3.149112260000000e+00 |
5.590000000000000e-02 |
-4.873460999999990e-02 |
PASS |
| Hartree energy |
1.648792277000000e+01 |
1.647640595000000e+01 |
1.320000000000000e-02 |
1.151682000000065e-02 |
PASS |
| Exchange energy |
-1.645044947000000e+01 |
-1.643760188000000e+01 |
1.430000000000000e-02 |
-1.284758999999980e-02 |
PASS |
| Correlation energy |
-1.852939820000000e+00 |
-1.854413740000000e+00 |
1.630000000000000e-03 |
1.473920000000017e-03 |
PASS |
| Kinetic energy |
1.011426862700000e+02 |
1.011210604400000e+02 |
2.540000000000000e-02 |
2.162583000000495e-02 |
PASS |
| External energy |
-1.050343455200000e+02 |
-1.050111736400000e+02 |
2.740000000000000e-02 |
-2.317188000000669e-02 |
PASS |
| Hubbard energy |
2.454194900000000e-01 |
2.403178200000000e-01 |
5.840000000000000e-03 |
5.101670000000003e-03 |
PASS |
| Total Magnetic Moment x |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total Magnetic Moment y |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total Magnetic Moment z |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (Ni1) |
2.934088000000000e+00 |
2.925494000000000e+00 |
9.610000000000000e-03 |
8.593999999999991e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.934031000000000e+00 |
-2.925450000000000e+00 |
9.610000000000000e-03 |
-8.580999999999950e-03 |
PASS |
| Local Magnetic Moment (O1) |
-3.700000000000000e-05 |
1.000000000000000e-04 |
5.000000000000000e-03 |
-1.370000000000000e-04 |
PASS |
| Local Magnetic Moment (O2) |
-3.700000000000000e-05 |
1.000000000000000e-04 |
5.000000000000000e-03 |
-1.370000000000000e-04 |
PASS |
| Occupation Ni2 up-down 3d4 |
-3.211792000000000e-02 |
-3.151064000000000e-02 |
6.710000000000000e-04 |
-6.072800000000017e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.428578000000000e-01 |
-4.424502400000000e-01 |
4.550000000000000e-04 |
-4.075600000000290e-04 |
PASS |
| Eigenvalue 1 |
-3.183850000000000e-01 |
-3.187870000000000e-01 |
4.490000000000000e-04 |
4.020000000000135e-04 |
PASS |
| Eigenvalue 8 |
7.485000000000000e-03 |
1.317000000000000e-02 |
6.420000000000000e-03 |
-5.685000000000001e-03 |
PASS |
| Eigenvalue 16 |
1.053600000000000e-01 |
1.040280000000000e-01 |
1.470000000000000e-03 |
1.332000000000000e-03 |
PASS |
| Eigenvalue 17 |
1.987860000000000e-01 |
1.979470000000000e-01 |
9.370000000000000e-04 |
8.389999999999787e-04 |
PASS |