| 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 |
-9.541785271000001e+01 |
-9.542175578000000e+01 |
4.360000000000000e-03 |
3.903069999992681e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.098960340000000e+00 |
3.149112260000000e+00 |
5.590000000000000e-02 |
-5.015191999999979e-02 |
PASS |
| Hartree energy |
1.648825182000000e+01 |
1.647640595000000e+01 |
1.320000000000000e-02 |
1.184586999999837e-02 |
PASS |
| Exchange energy |
-1.645057201000000e+01 |
-1.643760188000000e+01 |
1.430000000000000e-02 |
-1.297012999999936e-02 |
PASS |
| Correlation energy |
-1.852934590000000e+00 |
-1.854413740000000e+00 |
1.630000000000000e-03 |
1.479149999999985e-03 |
PASS |
| Kinetic energy |
1.011436974200000e+02 |
1.011210604400000e+02 |
2.540000000000000e-02 |
2.263698000000147e-02 |
PASS |
| External energy |
-1.050355247500000e+02 |
-1.050111736400000e+02 |
2.740000000000000e-02 |
-2.435110999999779e-02 |
PASS |
| Hubbard energy |
2.455629700000000e-01 |
2.403178200000000e-01 |
5.840000000000000e-03 |
5.245150000000004e-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) |
2.934104000000000e+00 |
2.925494000000000e+00 |
9.610000000000000e-03 |
8.610000000000007e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.934203000000000e+00 |
-2.925450000000000e+00 |
9.610000000000000e-03 |
-8.753000000000011e-03 |
PASS |
| Local Magnetic Moment (O1) |
6.499999999999999e-05 |
1.000000000000000e-04 |
5.000000000000000e-03 |
-3.500000000000001e-05 |
PASS |
| Local Magnetic Moment (O2) |
6.499999999999999e-05 |
1.000000000000000e-04 |
5.000000000000000e-03 |
-3.500000000000001e-05 |
PASS |
| Occupation Ni2 up-down 3d4 |
-3.209807000000000e-02 |
-3.151064000000000e-02 |
6.710000000000000e-04 |
-5.874299999999999e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.428672600000000e-01 |
-4.424019200000000e-01 |
5.060000000000000e-04 |
-4.653399999999808e-04 |
PASS |
| Eigenvalue 1 |
-3.183810000000000e-01 |
-3.187870000000000e-01 |
4.490000000000000e-04 |
4.059999999999619e-04 |
PASS |
| Eigenvalue 8 |
7.410000000000000e-03 |
1.317000000000000e-02 |
6.420000000000000e-03 |
-5.760000000000001e-03 |
PASS |
| Eigenvalue 16 |
1.052850000000000e-01 |
1.040280000000000e-01 |
1.470000000000000e-03 |
1.257000000000008e-03 |
PASS |
| Eigenvalue 17 |
1.987940000000000e-01 |
1.979470000000000e-01 |
9.370000000000000e-04 |
8.469999999999867e-04 |
PASS |