| 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 |
-1.207950105600000e+02 |
-1.207949614300000e+02 |
8.930000000000000e-05 |
-4.912999999362455e-05 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-7.238035770000000e+00 |
-7.238270675000001e+00 |
2.580000000000000e-04 |
2.349050000010067e-04 |
PASS |
| Hartree energy |
3.410203325000000e+01 |
3.410202582500000e+01 |
8.660000000000000e-06 |
7.424999999727788e-06 |
PASS |
| Exchange energy |
-1.982098441000000e+01 |
-1.982098348000000e+01 |
1.020000000000000e-06 |
-9.299999987888441e-07 |
PASS |
| Correlation energy |
-1.999958640000000e+00 |
-1.999958380000000e+00 |
2.810000000000000e-07 |
-2.599999999741698e-07 |
PASS |
| Kinetic energy |
1.707188410900000e+02 |
1.707188038800000e+02 |
4.330000000000000e-05 |
3.721000001633001e-05 |
PASS |
| External energy |
-2.140318612400000e+02 |
-2.140318153350000e+02 |
5.350000000000000e-05 |
-4.590500003587294e-05 |
PASS |
| Hubbard energy |
1.932732200000000e-01 |
1.932836800000000e-01 |
1.230000000000000e-05 |
-1.046000000001768e-05 |
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) |
1.850762000000000e+00 |
1.850770000000000e+00 |
9.250000000000000e-06 |
-7.999999999785956e-06 |
PASS |
| Local Magnetic Moment (Ni2) |
-1.850762000000000e+00 |
-1.850762000000000e+00 |
9.250000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (O1) |
0.000000000000000e+00 |
0.000000000000000e+00 |
3.190000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (O2) |
0.000000000000000e+00 |
0.000000000000000e+00 |
3.190000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Occupation Ni2 up-down 3d4 |
6.106100000000000e-04 |
6.105899999999999e-04 |
3.050000000000000e-07 |
2.000000000009806e-08 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.716749900000000e-01 |
-4.716748600000000e-01 |
4.230000000000000e-07 |
-1.300000000425960e-07 |
PASS |
| Eigenvalue 1 |
-6.638110000000000e-01 |
-6.638410000000000e-01 |
3.320000000000000e-05 |
2.999999999997449e-05 |
PASS |
| Eigenvalue 8 |
-5.894540000000000e-01 |
-5.894520000000000e-01 |
2.950000000000000e-05 |
-2.000000000057511e-06 |
PASS |
| Eigenvalue 16 |
-3.090810000000000e-01 |
-3.090810000000000e-01 |
1.550000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 17 |
-3.253600000000000e-02 |
-3.253600000000000e-02 |
3.250000000000000e-16 |
0.000000000000000e+00 |
PASS |