| 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 |
-2.471481344300000e+02 |
-2.471481281000000e+02 |
1.110000000000000e-05 |
-6.329999990839497e-06 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
4.641777013000000e+01 |
4.641776690000000e+01 |
7.890000000000001e-06 |
3.229999997245159e-06 |
PASS |
| Exchange energy |
-2.775870347000000e+01 |
-2.775870298000000e+01 |
1.390000000000000e-06 |
-4.900000014629313e-07 |
PASS |
| Correlation energy |
-2.036583810000000e+00 |
-2.036583820000000e+00 |
1.020000000000000e-07 |
9.999999939225290e-09 |
PASS |
| External energy |
-2.107134517900000e+02 |
-2.107134514200000e+02 |
1.160000000000000e-05 |
-3.699999808759458e-07 |
PASS |
| Eigenvalues sum |
-3.352501266000000e+01 |
-3.352500638000000e+01 |
6.710000000000000e-06 |
-6.280000000913333e-06 |
PASS |
| Kinetic energy |
1.237431134000000e+02 |
1.237431129600000e+02 |
4.020000000000000e-06 |
4.399999937731991e-07 |
PASS |
| Hubbard energy |
2.120171000000000e-01 |
2.120170000000000e-01 |
1.060000000000000e-05 |
9.999999997511999e-08 |
PASS |
| Total Magnetic Moment |
5.000000000000000e-06 |
6.000000000000000e-06 |
3.000000000000000e-05 |
-9.999999999999997e-07 |
PASS |
| Local Magnetic Moment (Ni1) |
3.349432000000000e+00 |
3.349431000000000e+00 |
1.670000000000000e-05 |
1.000000000139778e-06 |
PASS |
| Local Magnetic Moment (Ni2) |
-3.349432000000000e+00 |
-3.349430000000000e+00 |
1.670000000000000e-05 |
-2.000000000279556e-06 |
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 |
8.725040400000000e-01 |
8.725035000000000e-01 |
4.360000000000000e-06 |
5.400000000488347e-07 |
PASS |
| Occupation Ni2 down 3d5 |
8.885770400000000e-01 |
8.885771099999999e-01 |
7.480000000000000e-07 |
-6.999999990764394e-08 |
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 |
-2.961123000000000e+00 |
-2.961122000000000e+00 |
1.480000000000000e-05 |
-1.000000000139778e-06 |
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 |