| 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 |
-9.541793680000001e+01 |
-9.542175578000000e+01 |
4.360000000000000e-03 |
3.818979999991257e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.099235060000000e+00 |
3.149112260000000e+00 |
5.590000000000000e-02 |
-4.987720000000007e-02 |
PASS |
| Hartree energy |
1.648819064000000e+01 |
1.647640595000000e+01 |
1.320000000000000e-02 |
1.178468999999893e-02 |
PASS |
| Exchange energy |
-1.645055438000000e+01 |
-1.643760188000000e+01 |
1.430000000000000e-02 |
-1.295250000000081e-02 |
PASS |
| Correlation energy |
-1.852934850000000e+00 |
-1.854413740000000e+00 |
1.630000000000000e-03 |
1.478890000000010e-03 |
PASS |
| Kinetic energy |
1.011435037700000e+02 |
1.011210604400000e+02 |
2.540000000000000e-02 |
2.244333000000154e-02 |
PASS |
| External energy |
-1.050352974400000e+02 |
-1.050111736400000e+02 |
2.740000000000000e-02 |
-2.412379999999814e-02 |
PASS |
| Hubbard energy |
2.455334600000000e-01 |
2.403178200000000e-01 |
5.840000000000000e-03 |
5.215640000000021e-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) |
2.934142000000000e+00 |
2.925494000000000e+00 |
9.610000000000000e-03 |
8.647999999999989e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.934136000000000e+00 |
-2.925450000000000e+00 |
9.610000000000000e-03 |
-8.685999999999972e-03 |
PASS |
| Local Magnetic Moment (O1) |
-4.000000000000000e-06 |
1.000000000000000e-04 |
5.000000000000000e-03 |
-1.040000000000000e-04 |
PASS |
| Local Magnetic Moment (O2) |
-4.000000000000000e-06 |
1.000000000000000e-04 |
5.000000000000000e-03 |
-1.040000000000000e-04 |
PASS |
| Occupation Ni2 up-down 3d4 |
-3.210834000000000e-02 |
-3.151064000000000e-02 |
6.710000000000000e-04 |
-5.976999999999996e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.428618300000000e-01 |
-4.424019200000000e-01 |
5.060000000000000e-04 |
-4.599100000000078e-04 |
PASS |
| Eigenvalue 1 |
-3.183810000000000e-01 |
-3.187870000000000e-01 |
4.490000000000000e-04 |
4.059999999999619e-04 |
PASS |
| Eigenvalue 8 |
7.372000000000000e-03 |
1.317000000000000e-02 |
6.420000000000000e-03 |
-5.798000000000001e-03 |
PASS |
| Eigenvalue 16 |
1.052670000000000e-01 |
1.040280000000000e-01 |
1.470000000000000e-03 |
1.239000000000004e-03 |
PASS |
| Eigenvalue 17 |
1.987950000000000e-01 |
1.979470000000000e-01 |
9.370000000000000e-04 |
8.479999999999877e-04 |
PASS |