| 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 |
-9.541785240000000e+01 |
-9.542175578000000e+01 |
4.360000000000000e-03 |
3.903379999997014e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.098767650000000e+00 |
3.149112260000000e+00 |
5.590000000000000e-02 |
-5.034460999999979e-02 |
PASS |
| Hartree energy |
1.648829112000000e+01 |
1.647640595000000e+01 |
1.320000000000000e-02 |
1.188516999999933e-02 |
PASS |
| Exchange energy |
-1.645059384000000e+01 |
-1.643760188000000e+01 |
1.430000000000000e-02 |
-1.299196000000080e-02 |
PASS |
| Correlation energy |
-1.852932950000000e+00 |
-1.854413740000000e+00 |
1.630000000000000e-03 |
1.480790000000010e-03 |
PASS |
| Kinetic energy |
1.011438129700000e+02 |
1.011210604400000e+02 |
2.540000000000000e-02 |
2.275253000000532e-02 |
PASS |
| External energy |
-1.050356563600000e+02 |
-1.050111736400000e+02 |
2.740000000000000e-02 |
-2.448272000000884e-02 |
PASS |
| Hubbard energy |
2.455824800000000e-01 |
2.403178200000000e-01 |
5.840000000000000e-03 |
5.264660000000004e-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) |
2.934169000000000e+00 |
2.925494000000000e+00 |
9.610000000000000e-03 |
8.674999999999766e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.934169000000000e+00 |
-2.925450000000000e+00 |
9.610000000000000e-03 |
-8.718999999999699e-03 |
PASS |
| Local Magnetic Moment (O1) |
0.000000000000000e+00 |
1.000000000000000e-04 |
5.000000000000000e-03 |
-1.000000000000000e-04 |
PASS |
| Local Magnetic Moment (O2) |
0.000000000000000e+00 |
1.000000000000000e-04 |
5.000000000000000e-03 |
-1.000000000000000e-04 |
PASS |
| Occupation Ni2 up-down 3d4 |
-3.210387000000000e-02 |
-3.151064000000000e-02 |
6.710000000000000e-04 |
-5.932300000000001e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.428595000000000e-01 |
-4.424502400000000e-01 |
4.550000000000000e-04 |
-4.092600000000224e-04 |
PASS |
| Eigenvalue 1 |
-3.183800000000000e-01 |
-3.187870000000000e-01 |
4.490000000000000e-04 |
4.069999999999907e-04 |
PASS |
| Eigenvalue 8 |
7.336000000000000e-03 |
1.317000000000000e-02 |
6.420000000000000e-03 |
-5.834000000000002e-03 |
PASS |
| Eigenvalue 16 |
1.052360000000000e-01 |
1.040280000000000e-01 |
1.470000000000000e-03 |
1.208000000000001e-03 |
PASS |
| Eigenvalue 17 |
1.987980000000000e-01 |
1.979470000000000e-01 |
9.370000000000000e-04 |
8.509999999999907e-04 |
PASS |