| 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 |
-9.541803295000000e+01 |
-9.542175578000000e+01 |
4.360000000000000e-03 |
3.722830000000954e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.099718710000000e+00 |
3.149112260000000e+00 |
5.590000000000000e-02 |
-4.939355000000001e-02 |
PASS |
| Hartree energy |
1.648807804000000e+01 |
1.647640595000000e+01 |
1.320000000000000e-02 |
1.167209000000113e-02 |
PASS |
| Exchange energy |
-1.645050096000000e+01 |
-1.643760188000000e+01 |
1.430000000000000e-02 |
-1.289908000000040e-02 |
PASS |
| Correlation energy |
-1.852938330000000e+00 |
-1.854413740000000e+00 |
1.630000000000000e-03 |
1.475410000000066e-03 |
PASS |
| Kinetic energy |
1.011431708300000e+02 |
1.011210604400000e+02 |
2.540000000000000e-02 |
2.211039000000881e-02 |
PASS |
| External energy |
-1.050349125900000e+02 |
-1.050111736400000e+02 |
2.740000000000000e-02 |
-2.373895000000914e-02 |
PASS |
| Hubbard energy |
2.454859700000000e-01 |
2.403178200000000e-01 |
5.840000000000000e-03 |
5.168150000000010e-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) |
2.934252000000000e+00 |
2.925494000000000e+00 |
9.610000000000000e-03 |
8.757999999999821e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.933946000000000e+00 |
-2.925450000000000e+00 |
9.610000000000000e-03 |
-8.496000000000059e-03 |
PASS |
| Local Magnetic Moment (O1) |
-2.010000000000000e-04 |
1.000000000000000e-04 |
5.000000000000000e-03 |
-3.010000000000000e-04 |
PASS |
| Local Magnetic Moment (O2) |
-2.010000000000000e-04 |
1.000000000000000e-04 |
5.000000000000000e-03 |
-3.010000000000000e-04 |
PASS |
| Occupation Ni2 up-down 3d4 |
-3.213174000000000e-02 |
-3.151064000000000e-02 |
6.710000000000000e-04 |
-6.210999999999994e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.428445900000000e-01 |
-4.424502400000000e-01 |
4.550000000000000e-04 |
-3.943499999999878e-04 |
PASS |
| Eigenvalue 1 |
-3.183850000000000e-01 |
-3.187870000000000e-01 |
4.490000000000000e-04 |
4.020000000000135e-04 |
PASS |
| Eigenvalue 8 |
7.601000000000000e-03 |
1.317000000000000e-02 |
6.420000000000000e-03 |
-5.569000000000001e-03 |
PASS |
| Eigenvalue 16 |
1.054190000000000e-01 |
1.040280000000000e-01 |
1.470000000000000e-03 |
1.391000000000003e-03 |
PASS |
| Eigenvalue 17 |
1.987840000000000e-01 |
1.979470000000000e-01 |
9.370000000000000e-04 |
8.369999999999767e-04 |
PASS |