| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total k-points |
8.000000000000000e+00 |
8.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Reduced k-points |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-2.471481290900000e+02 |
-2.471481281000000e+02 |
1.110000000000000e-05 |
-9.899999895424116e-07 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
4.641776799000000e+01 |
4.641776690000000e+01 |
7.890000000000001e-06 |
1.089999997816449e-06 |
PASS |
| Exchange energy |
-2.775870308000000e+01 |
-2.775870298000000e+01 |
1.390000000000000e-06 |
-1.000000011686097e-07 |
PASS |
| Correlation energy |
-2.036583840000000e+00 |
-2.036583820000000e+00 |
1.200000000000000e-07 |
-1.999999987845058e-08 |
PASS |
| External energy |
-2.107134469800000e+02 |
-2.107134514200000e+02 |
1.160000000000000e-05 |
4.440000026306734e-06 |
PASS |
| Eigenvalues sum |
-3.352500914000000e+01 |
-3.352500638000000e+01 |
7.760000000000000e-06 |
-2.760000000989749e-06 |
PASS |
| Kinetic energy |
1.237431102600000e+02 |
1.237431129600000e+02 |
7.000000000000000e-06 |
-2.700000010236181e-06 |
PASS |
| Hubbard energy |
2.120172400000000e-01 |
2.120170000000000e-01 |
1.060000000000000e-05 |
2.399999999846969e-07 |
PASS |
| Total Magnetic Moment |
2.000000000000000e-06 |
6.000000000000000e-06 |
3.000000000000000e-05 |
-4.000000000000001e-06 |
PASS |
| Local Magnetic Moment (Ni1) |
3.349431000000000e+00 |
3.349431000000000e+00 |
1.670000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (Ni2) |
-3.349430000000000e+00 |
-3.349430000000000e+00 |
1.670000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (O1) |
0.000000000000000e+00 |
0.000000000000000e+00 |
2.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (O2) |
0.000000000000000e+00 |
0.000000000000000e+00 |
2.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation Ni2 down 3d4 |
8.725041600000000e-01 |
8.725035000000000e-01 |
4.360000000000000e-06 |
6.599999999856720e-07 |
PASS |
| Occupation Ni2 down 3d5 |
8.885768600000000e-01 |
8.885771099999999e-01 |
1.030000000000000e-06 |
-2.499999999239222e-07 |
PASS |
| k-point 1 (x) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 1 (y) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 1 (z) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-3.090995000000000e+00 |
-3.090996000000000e+00 |
1.550000000000000e-05 |
9.999999996956888e-07 |
PASS |
| Eigenvalue 8 |
-2.961122000000000e+00 |
-2.961122000000000e+00 |
1.480000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 16 |
-4.390400000000000e-01 |
-4.390400000000000e-01 |
2.200000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 17 |
-1.661050000000000e-01 |
-1.661050000000000e-01 |
8.310000000000000e-06 |
0.000000000000000e+00 |
PASS |