| 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 |
-9.541793652000000e+01 |
-9.542175578000000e+01 |
4.360000000000000e-03 |
3.819260000000213e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.099117350000000e+00 |
3.149112260000000e+00 |
5.590000000000000e-02 |
-4.999490999999967e-02 |
PASS |
| Hartree energy |
1.648821563000000e+01 |
1.647640595000000e+01 |
1.320000000000000e-02 |
1.180967999999893e-02 |
PASS |
| Exchange energy |
-1.645056429000000e+01 |
-1.643760188000000e+01 |
1.430000000000000e-02 |
-1.296241000000009e-02 |
PASS |
| Correlation energy |
-1.852934380000000e+00 |
-1.854413740000000e+00 |
1.630000000000000e-03 |
1.479360000000041e-03 |
PASS |
| Kinetic energy |
1.011435800700000e+02 |
1.011210604400000e+02 |
2.540000000000000e-02 |
2.251963000000501e-02 |
PASS |
| External energy |
-1.050353860700000e+02 |
-1.050111736400000e+02 |
2.740000000000000e-02 |
-2.421243000000572e-02 |
PASS |
| Hubbard energy |
2.455456900000000e-01 |
2.403178200000000e-01 |
5.840000000000000e-03 |
5.227870000000023e-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) |
2.934161000000000e+00 |
2.925494000000000e+00 |
9.610000000000000e-03 |
8.666999999999980e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.934133000000000e+00 |
-2.925450000000000e+00 |
9.610000000000000e-03 |
-8.682999999999996e-03 |
PASS |
| Local Magnetic Moment (O1) |
-1.800000000000000e-05 |
1.000000000000000e-04 |
5.000000000000000e-03 |
-1.180000000000000e-04 |
PASS |
| Local Magnetic Moment (O2) |
-1.800000000000000e-05 |
1.000000000000000e-04 |
5.000000000000000e-03 |
-1.180000000000000e-04 |
PASS |
| Occupation Ni2 up-down 3d4 |
-3.210831000000000e-02 |
-3.151064000000000e-02 |
6.710000000000000e-04 |
-5.976700000000015e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.428108300000000e-01 |
-4.424502400000000e-01 |
4.550000000000000e-04 |
-3.605899999999940e-04 |
PASS |
| Eigenvalue 1 |
-3.183810000000000e-01 |
-3.187870000000000e-01 |
4.490000000000000e-04 |
4.059999999999619e-04 |
PASS |
| Eigenvalue 8 |
7.378000000000000e-03 |
1.317000000000000e-02 |
6.420000000000000e-03 |
-5.792000000000001e-03 |
PASS |
| Eigenvalue 16 |
1.052680000000000e-01 |
1.040280000000000e-01 |
1.470000000000000e-03 |
1.240000000000005e-03 |
PASS |
| Eigenvalue 17 |
1.987950000000000e-01 |
1.979470000000000e-01 |
9.370000000000000e-04 |
8.479999999999877e-04 |
PASS |