| 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 |
-9.542574937000001e+01 |
-9.542175578000000e+01 |
4.360000000000000e-03 |
-3.993590000007430e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.200052870000000e+00 |
3.149112260000000e+00 |
5.590000000000000e-02 |
5.094061000000005e-02 |
PASS |
| Hartree energy |
1.646438878000000e+01 |
1.647640595000000e+01 |
1.320000000000000e-02 |
-1.201717000000002e-02 |
PASS |
| Exchange energy |
-1.642455647000000e+01 |
-1.643760188000000e+01 |
1.430000000000000e-02 |
1.304541000000015e-02 |
PASS |
| Correlation energy |
-1.855897600000000e+00 |
-1.854413740000000e+00 |
1.630000000000000e-03 |
-1.483860000000004e-03 |
PASS |
| Kinetic energy |
1.010979178500000e+02 |
1.011210604400000e+02 |
2.540000000000000e-02 |
-2.314258999999197e-02 |
PASS |
| External energy |
-1.049862401000000e+02 |
-1.050111736400000e+02 |
2.740000000000000e-02 |
2.493353999999215e-02 |
PASS |
| Hubbard energy |
2.349882900000000e-01 |
2.403178200000000e-01 |
5.840000000000000e-03 |
-5.329529999999999e-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) |
2.916724000000000e+00 |
2.925494000000000e+00 |
9.610000000000000e-03 |
-8.770000000000167e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.916689000000000e+00 |
-2.925450000000000e+00 |
9.610000000000000e-03 |
8.761000000000241e-03 |
PASS |
| Local Magnetic Moment (O1) |
-2.200000000000000e-05 |
1.000000000000000e-04 |
5.000000000000000e-03 |
-1.220000000000000e-04 |
PASS |
| Local Magnetic Moment (O2) |
-2.200000000000000e-05 |
1.000000000000000e-04 |
5.000000000000000e-03 |
-1.220000000000000e-04 |
PASS |
| Occupation Ni2 up-down 3d4 |
-3.090571000000000e-02 |
-3.151064000000000e-02 |
6.710000000000000e-04 |
6.049300000000001e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.420315700000000e-01 |
-4.424502400000000e-01 |
4.550000000000000e-04 |
4.186700000000099e-04 |
PASS |
| Eigenvalue 1 |
-3.191970000000000e-01 |
-3.187870000000000e-01 |
4.490000000000000e-04 |
-4.100000000000215e-04 |
PASS |
| Eigenvalue 8 |
1.902700000000000e-02 |
1.317000000000000e-02 |
6.420000000000000e-03 |
5.856999999999998e-03 |
PASS |
| Eigenvalue 16 |
1.026570000000000e-01 |
1.040280000000000e-01 |
1.470000000000000e-03 |
-1.370999999999997e-03 |
PASS |
| Eigenvalue 17 |
1.970910000000000e-01 |
1.979470000000000e-01 |
9.370000000000000e-04 |
-8.560000000000234e-04 |
PASS |