| 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 |
-1.207949634800000e+02 |
-1.207949825000000e+02 |
9.740000000000000e-05 |
1.901999998210613e-05 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-7.238975640000000e+00 |
-7.238244120000000e+00 |
2.940000000000000e-04 |
-7.315199999995414e-04 |
FAIL |
| Hartree energy |
3.410200999000000e+01 |
3.410202852000000e+01 |
1.020000000000000e-05 |
-1.852999999840677e-05 |
FAIL |
| Exchange energy |
-1.982098256000000e+01 |
-1.982098414000000e+01 |
1.550000000000000e-06 |
1.579999999279380e-06 |
FAIL |
| Correlation energy |
-1.999957680000000e+00 |
-1.999958445000000e+00 |
3.360000000000000e-07 |
7.649999997916268e-07 |
FAIL |
| Kinetic energy |
1.707187036300000e+02 |
1.707188108200000e+02 |
4.940000000000000e-05 |
-1.071900000226833e-04 |
FAIL |
| External energy |
-2.140316933100000e+02 |
-2.140318243600000e+02 |
6.090000000000000e-05 |
1.310499999931380e-04 |
FAIL |
| Hubbard energy |
1.933131500000000e-01 |
1.932829600000000e-01 |
1.290000000000000e-05 |
3.018999999998551e-05 |
FAIL |
| 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) |
1.850777000000000e+00 |
1.850770000000000e+00 |
9.250000000000000e-06 |
7.000000000090267e-06 |
PASS |
| Local Magnetic Moment (Ni2) |
-1.850777000000000e+00 |
-1.850762000000000e+00 |
9.250000000000000e-06 |
-1.499999999987622e-05 |
FAIL |
| 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 |
6.106000000000000e-04 |
6.105899999999999e-04 |
3.050000000000000e-07 |
1.000000000004903e-08 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.716784500000000e-01 |
-4.716748200000000e-01 |
9.850000000000001e-07 |
-3.630000000032219e-06 |
FAIL |
| Eigenvalue 1 |
-6.638700000000000e-01 |
-6.638410000000000e-01 |
3.320000000000000e-05 |
-2.899999999994574e-05 |
PASS |
| Eigenvalue 8 |
-5.895120000000000e-01 |
-5.894520000000000e-01 |
2.950000000000000e-05 |
-6.000000000006001e-05 |
FAIL |
| Eigenvalue 16 |
-3.090810000000000e-01 |
-3.090810000000000e-01 |
1.550000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 17 |
-3.253600000000000e-02 |
-3.253550000000000e-02 |
5.500000000000000e-07 |
-5.000000000005000e-07 |
PASS |