| 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 |
-2.471481310000000e+02 |
-2.471481281000000e+02 |
1.240000000000000e-05 |
-2.899999998362546e-06 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
4.641776781000000e+01 |
4.641776690000000e+01 |
8.690000000000000e-06 |
9.099999971340367e-07 |
PASS |
| Exchange energy |
-2.775870325000000e+01 |
-2.775870298000000e+01 |
1.390000000000000e-06 |
-2.700000010236181e-07 |
PASS |
| Correlation energy |
-2.036583820000000e+00 |
-2.036583820000000e+00 |
1.210000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-2.107134475500000e+02 |
-2.107134514200000e+02 |
1.160000000000000e-05 |
3.870000000461005e-06 |
PASS |
| Eigenvalues sum |
-3.352501161000000e+01 |
-3.352500638000000e+01 |
7.760000000000000e-06 |
-5.229999999301072e-06 |
PASS |
| Kinetic energy |
1.237431113000000e+02 |
1.237431129600000e+02 |
7.000000000000000e-06 |
-1.660000009451323e-06 |
PASS |
| Hubbard energy |
2.120170800000000e-01 |
2.120170000000000e-01 |
1.060000000000000e-05 |
7.999999998564711e-08 |
PASS |
| Total Magnetic Moment |
4.000000000000000e-06 |
6.000000000000000e-06 |
3.000000000000000e-05 |
-2.000000000000000e-06 |
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 |
8.725042700000000e-01 |
8.725035000000000e-01 |
4.360000000000000e-06 |
7.699999999832841e-07 |
PASS |
| Occupation Ni2 down 3d5 |
8.885771900000000e-01 |
8.885771099999999e-01 |
1.030000000000000e-06 |
8.000000006891383e-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 |
| Force 1 (x) |
6.898796870000001e-11 |
9.562564400000000e-11 |
8.070000000000000e-11 |
-2.663767530000000e-11 |
PASS |
| Force 1 (y) |
6.898199950000000e-11 |
9.562141500000000e-11 |
8.070000000000000e-11 |
-2.663941550000000e-11 |
PASS |
| Force 1 (z) |
-7.809057390000000e-11 |
-1.001852000000000e-10 |
8.170000000000000e-11 |
2.209462610000002e-11 |
PASS |
| Force 2 (x) |
6.901849310000000e-11 |
9.562328420000000e-11 |
8.070000000000000e-11 |
-2.660479110000001e-11 |
PASS |
| Force 2 (y) |
6.901976450000000e-11 |
9.562087230000000e-11 |
8.070000000000000e-11 |
-2.660110780000000e-11 |
PASS |
| Force 2 (z) |
-7.810365050000000e-11 |
-1.001908840000000e-10 |
8.170000000000000e-11 |
2.208723349999999e-11 |
PASS |
| Force 3 (x) |
-4.875879470000000e-08 |
-1.551188191500000e-07 |
1.350000000000000e-07 |
1.063600244500000e-07 |
PASS |
| Force 3 (y) |
-4.875879380000000e-08 |
-1.551188160000000e-07 |
1.350000000000000e-07 |
1.063600222000000e-07 |
PASS |
| Force 3 (z) |
4.844036900000000e-08 |
1.564001840000000e-07 |
1.370000000000000e-07 |
-1.079598150000000e-07 |
PASS |
| Force 4 (x) |
4.862078820000000e-08 |
1.549998700000000e-07 |
1.350000000000000e-07 |
-1.063790818000000e-07 |
PASS |
| Force 4 (y) |
4.862079200000000e-08 |
1.549998800000000e-07 |
1.350000000000000e-07 |
-1.063790880000000e-07 |
PASS |
| Force 4 (z) |
-4.828417480000000e-08 |
-1.562800330000000e-07 |
1.370000000000000e-07 |
1.079958582000000e-07 |
PASS |