| 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 |
-1.207949430300000e+02 |
-1.207949825000000e+02 |
9.740000000000000e-05 |
3.946999999016043e-05 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-7.237963610000000e+00 |
-7.238244120000000e+00 |
2.940000000000000e-04 |
2.805099999996230e-04 |
PASS |
| Hartree energy |
3.410202773000000e+01 |
3.410202852000000e+01 |
1.020000000000000e-05 |
-7.899999943106195e-07 |
PASS |
| Exchange energy |
-1.982098281000000e+01 |
-1.982098414000000e+01 |
1.550000000000000e-06 |
1.329999999910569e-06 |
PASS |
| Correlation energy |
-1.999958620000000e+00 |
-1.999958445000000e+00 |
3.360000000000000e-07 |
-1.750000000466656e-07 |
PASS |
| Kinetic energy |
1.707188367700000e+02 |
1.707188108200000e+02 |
4.940000000000000e-05 |
2.594999997995728e-05 |
PASS |
| External energy |
-2.140318536400000e+02 |
-2.140318243600000e+02 |
6.090000000000000e-05 |
-2.928000000679276e-05 |
PASS |
| Hubbard energy |
1.932742200000000e-01 |
1.932829600000000e-01 |
1.290000000000000e-05 |
-8.740000000007075e-06 |
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) |
1.850761000000000e+00 |
1.850770000000000e+00 |
9.250000000000000e-06 |
-8.999999999703689e-06 |
PASS |
| Local Magnetic Moment (Ni2) |
-1.850761000000000e+00 |
-1.850762000000000e+00 |
9.250000000000000e-06 |
9.999999999177334e-07 |
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 |
6.106700000000000e-04 |
6.105899999999999e-04 |
3.050000000000000e-07 |
8.000000000006700e-08 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.716750800000000e-01 |
-4.716748200000000e-01 |
9.850000000000001e-07 |
-2.600000000296809e-07 |
PASS |
| Eigenvalue 1 |
-6.638070000000000e-01 |
-6.638410000000000e-01 |
3.320000000000000e-05 |
3.399999999997849e-05 |
FAIL |
| Eigenvalue 8 |
-5.894490000000000e-01 |
-5.894520000000000e-01 |
2.950000000000000e-05 |
2.999999999975245e-06 |
PASS |
| Eigenvalue 16 |
-3.090810000000000e-01 |
-3.090810000000000e-01 |
1.550000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 17 |
-3.253500000000000e-02 |
-3.253550000000000e-02 |
5.500000000000000e-07 |
5.000000000005000e-07 |
PASS |