| 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 |
-9.541789913000000e+01 |
-9.542175578000000e+01 |
4.360000000000000e-03 |
3.856650000003015e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.099634670000000e+00 |
3.149112260000000e+00 |
5.590000000000000e-02 |
-4.947758999999996e-02 |
PASS |
| Hartree energy |
1.648808892000000e+01 |
1.647640595000000e+01 |
1.320000000000000e-02 |
1.168296999999896e-02 |
PASS |
| Exchange energy |
-1.645051568000000e+01 |
-1.643760188000000e+01 |
1.430000000000000e-02 |
-1.291379999999975e-02 |
PASS |
| Correlation energy |
-1.852936550000000e+00 |
-1.854413740000000e+00 |
1.630000000000000e-03 |
1.477190000000128e-03 |
PASS |
| Kinetic energy |
1.011431938400000e+02 |
1.011210604400000e+02 |
2.540000000000000e-02 |
2.213340000000130e-02 |
PASS |
| External energy |
-1.050349356700000e+02 |
-1.050111736400000e+02 |
2.740000000000000e-02 |
-2.376203000000032e-02 |
PASS |
| Hubbard energy |
2.454946400000000e-01 |
2.403178200000000e-01 |
5.840000000000000e-03 |
5.176819999999999e-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) |
2.934114000000000e+00 |
2.925494000000000e+00 |
9.610000000000000e-03 |
8.620000000000072e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.934105000000000e+00 |
-2.925450000000000e+00 |
9.610000000000000e-03 |
-8.655000000000079e-03 |
PASS |
| Local Magnetic Moment (O1) |
-6.000000000000000e-06 |
1.000000000000000e-04 |
5.000000000000000e-03 |
-1.060000000000000e-04 |
PASS |
| Local Magnetic Moment (O2) |
-6.000000000000000e-06 |
1.000000000000000e-04 |
5.000000000000000e-03 |
-1.060000000000000e-04 |
PASS |
| Occupation Ni2 up-down 3d4 |
-3.211029000000000e-02 |
-3.151064000000000e-02 |
6.710000000000000e-04 |
-5.996500000000002e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.428612600000000e-01 |
-4.424019200000000e-01 |
5.060000000000000e-04 |
-4.593399999999748e-04 |
PASS |
| Eigenvalue 1 |
-3.183820000000000e-01 |
-3.187870000000000e-01 |
4.490000000000000e-04 |
4.049999999999887e-04 |
PASS |
| Eigenvalue 8 |
7.402000000000000e-03 |
1.317000000000000e-02 |
6.420000000000000e-03 |
-5.768000000000001e-03 |
PASS |
| Eigenvalue 16 |
1.052940000000000e-01 |
1.040280000000000e-01 |
1.470000000000000e-03 |
1.266000000000003e-03 |
PASS |
| Eigenvalue 17 |
1.987920000000000e-01 |
1.979470000000000e-01 |
9.370000000000000e-04 |
8.449999999999847e-04 |
PASS |