| 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 |
-2.471481275900000e+02 |
-2.471481281000000e+02 |
1.110000000000000e-05 |
5.100000066704524e-07 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
4.641776831000000e+01 |
4.641776690000000e+01 |
7.890000000000001e-06 |
1.409999995871658e-06 |
PASS |
| Exchange energy |
-2.775870315000000e+01 |
-2.775870298000000e+01 |
1.390000000000000e-06 |
-1.699999998550084e-07 |
PASS |
| Correlation energy |
-2.036583840000000e+00 |
-2.036583820000000e+00 |
1.020000000000000e-07 |
-1.999999987845058e-08 |
PASS |
| External energy |
-2.107134476100000e+02 |
-2.107134514200000e+02 |
1.160000000000000e-05 |
3.810000009707437e-06 |
PASS |
| Eigenvalues sum |
-3.352500749000000e+01 |
-3.352500638000000e+01 |
7.760000000000000e-06 |
-1.109999999471256e-06 |
PASS |
| Kinetic energy |
1.237431106400000e+02 |
1.237431129600000e+02 |
7.000000000000000e-06 |
-2.320000007216549e-06 |
PASS |
| Hubbard energy |
2.120172600000000e-01 |
2.120170000000000e-01 |
1.060000000000000e-05 |
2.600000000019254e-07 |
PASS |
| Total Magnetic Moment |
3.000000000000000e-06 |
6.000000000000000e-06 |
3.000000000000000e-05 |
-3.000000000000000e-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 |
8.725042000000000e-01 |
8.725035000000000e-01 |
4.360000000000000e-06 |
6.999999999646178e-07 |
PASS |
| Occupation Ni2 down 3d5 |
8.885770400000000e-01 |
8.885771099999999e-01 |
1.030000000000000e-06 |
-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 |
-2.961122000000000e+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 |
| Force 1 (x) |
3.644747450000000e-11 |
9.562564400000000e-11 |
8.070000000000000e-11 |
-5.917816950000000e-11 |
PASS |
| Force 1 (y) |
3.646270170000000e-11 |
9.562141500000000e-11 |
8.070000000000000e-11 |
-5.915871330000000e-11 |
PASS |
| Force 1 (z) |
-3.782062160000000e-11 |
-1.001852000000000e-10 |
8.170000000000000e-11 |
6.236457840000001e-11 |
PASS |
| Force 2 (x) |
3.646833250000000e-11 |
9.562328420000000e-11 |
8.070000000000000e-11 |
-5.915495170000001e-11 |
PASS |
| Force 2 (y) |
3.645974130000000e-11 |
9.562087230000000e-11 |
8.070000000000000e-11 |
-5.916113100000001e-11 |
PASS |
| Force 2 (z) |
-3.781723630000000e-11 |
-1.001908840000000e-10 |
8.170000000000000e-11 |
6.237364770000000e-11 |
PASS |
| Force 3 (x) |
-1.035718060000000e-07 |
-1.551188191500000e-07 |
1.220000000000000e-07 |
5.154701314999999e-08 |
PASS |
| Force 3 (y) |
-1.035718070000000e-07 |
-1.551188160000000e-07 |
1.220000000000000e-07 |
5.154700900000000e-08 |
PASS |
| Force 3 (z) |
1.032871220000000e-07 |
1.564001835000000e-07 |
1.240000000000000e-07 |
-5.311306150000001e-08 |
PASS |
| Force 4 (x) |
1.034988900000000e-07 |
1.549998700000000e-07 |
1.220000000000000e-07 |
-5.150098000000000e-08 |
PASS |
| Force 4 (y) |
1.034988850000000e-07 |
1.549998758000000e-07 |
1.220000000000000e-07 |
-5.150099079999998e-08 |
PASS |
| Force 4 (z) |
-1.032114840000000e-07 |
-1.562800330000000e-07 |
1.240000000000000e-07 |
5.306854900000000e-08 |
PASS |