| 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 |
-9.543230524000001e+01 |
-9.543228699000001e+01 |
3.380000000000000e-05 |
-1.824999999655574e-05 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.246441090000000e+00 |
3.246299590000000e+00 |
1.570000000000000e-04 |
1.414999999993505e-04 |
PASS |
| Hartree energy |
1.657471483000000e+01 |
1.657475129500000e+01 |
4.160000000000000e-05 |
-3.646500000087372e-05 |
PASS |
| Exchange energy |
-1.650735741000000e+01 |
-1.650736872000000e+01 |
1.300000000000000e-05 |
1.131000000142990e-05 |
PASS |
| Correlation energy |
-1.848281880000000e+00 |
-1.848281600000000e+00 |
4.670000000000000e-07 |
-2.800000000746650e-07 |
PASS |
| Kinetic energy |
1.013493297700000e+02 |
1.013494365700000e+02 |
1.290000000000000e-04 |
-1.068000000117308e-04 |
PASS |
| External energy |
-1.052794621900000e+02 |
-1.052795899300000e+02 |
1.510000000000000e-04 |
1.277399999963791e-04 |
PASS |
| Hubbard energy |
2.351056800000000e-01 |
2.351220400000000e-01 |
1.710000000000000e-05 |
-1.635999999999305e-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) |
2.886199000000000e+00 |
2.886218500000000e+00 |
2.360000000000000e-05 |
-1.950000000006114e-05 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.886199000000000e+00 |
-2.886196000000000e+00 |
1.440000000000000e-05 |
-2.999999999975245e-06 |
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 |
-1.645332900000000e-01 |
-1.645333050000000e-01 |
5.880000000000000e-07 |
1.499999999210466e-08 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.396305200000000e-01 |
-4.396300800000000e-01 |
2.530000000000000e-06 |
-4.400000000459592e-07 |
PASS |
| Eigenvalue 1 |
-3.188040000000000e-01 |
-3.188050000000000e-01 |
1.590000000000000e-05 |
1.000000000028756e-06 |
PASS |
| Eigenvalue 8 |
2.730300000000000e-02 |
2.730000000000000e-02 |
1.370000000000000e-03 |
2.999999999996061e-06 |
PASS |
| Eigenvalue 16 |
9.198600000000000e-02 |
9.199200000000000e-02 |
4.600000000000000e-05 |
-6.000000000006001e-06 |
PASS |
| Eigenvalue 17 |
1.973980000000000e-01 |
1.973980000000000e-01 |
9.870000000000000e-06 |
0.000000000000000e+00 |
PASS |