| 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 |
-9.541782396000001e+01 |
-9.542175578000000e+01 |
4.360000000000000e-03 |
3.931819999991149e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.098611710000000e+00 |
3.149112260000000e+00 |
5.590000000000000e-02 |
-5.050054999999976e-02 |
PASS |
| Hartree energy |
1.648833238000000e+01 |
1.647640595000000e+01 |
1.320000000000000e-02 |
1.192642999999904e-02 |
PASS |
| Exchange energy |
-1.645060422000000e+01 |
-1.643760188000000e+01 |
1.430000000000000e-02 |
-1.300233999999989e-02 |
PASS |
| Correlation energy |
-1.852933060000000e+00 |
-1.854413740000000e+00 |
1.630000000000000e-03 |
1.480680000000012e-03 |
PASS |
| Kinetic energy |
1.011439438100000e+02 |
1.011210604400000e+02 |
2.540000000000000e-02 |
2.288337000000240e-02 |
PASS |
| External energy |
-1.050358109800000e+02 |
-1.050111736400000e+02 |
2.740000000000000e-02 |
-2.463733999999818e-02 |
PASS |
| Hubbard energy |
2.455997000000000e-01 |
2.403178200000000e-01 |
5.840000000000000e-03 |
5.281880000000017e-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) |
2.934210000000000e+00 |
2.925494000000000e+00 |
9.610000000000000e-03 |
8.716000000000168e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.934145000000000e+00 |
-2.925450000000000e+00 |
9.610000000000000e-03 |
-8.694999999999897e-03 |
PASS |
| Local Magnetic Moment (O1) |
-4.300000000000000e-05 |
1.000000000000000e-04 |
5.000000000000000e-03 |
-1.430000000000000e-04 |
PASS |
| Local Magnetic Moment (O2) |
-4.300000000000000e-05 |
1.000000000000000e-04 |
5.000000000000000e-03 |
-1.430000000000000e-04 |
PASS |
| Occupation Ni2 up-down 3d4 |
-3.210722000000000e-02 |
-3.151064000000000e-02 |
6.710000000000000e-04 |
-5.965799999999993e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.428178800000000e-01 |
-4.424019200000000e-01 |
5.060000000000000e-04 |
-4.159599999999930e-04 |
PASS |
| Eigenvalue 1 |
-3.183790000000000e-01 |
-3.187870000000000e-01 |
4.490000000000000e-04 |
4.079999999999639e-04 |
PASS |
| Eigenvalue 8 |
7.368000000000000e-03 |
1.317000000000000e-02 |
6.420000000000000e-03 |
-5.802000000000001e-03 |
PASS |
| Eigenvalue 16 |
1.052540000000000e-01 |
1.040280000000000e-01 |
1.470000000000000e-03 |
1.226000000000005e-03 |
PASS |
| Eigenvalue 17 |
1.987970000000000e-01 |
1.979470000000000e-01 |
9.370000000000000e-04 |
8.499999999999897e-04 |
PASS |