| 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 |
-2.471726121800000e+02 |
-2.471726160000000e+02 |
1.100000000000000e-05 |
3.820000017640268e-06 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
4.643666750000000e+01 |
4.643667351000000e+01 |
9.860000000000000e-06 |
-6.009999999889715e-06 |
PASS |
| Exchange energy |
-2.776230624000000e+01 |
-2.776230672000000e+01 |
9.680000000000001e-07 |
4.800000006355276e-07 |
PASS |
| Correlation energy |
-2.036663340000000e+00 |
-2.036663360000000e+00 |
1.020000000000000e-07 |
1.999999987845058e-08 |
PASS |
| External energy |
-2.107867849300000e+02 |
-2.107867965600000e+02 |
1.910000000000000e-05 |
1.162999998882697e-05 |
PASS |
| Eigenvalues sum |
-3.353198474000000e+01 |
-3.353198131000000e+01 |
1.650000000000000e-05 |
-3.429999999582378e-06 |
PASS |
| Kinetic energy |
1.237767542800000e+02 |
1.237767599200000e+02 |
9.550000000000000e-06 |
-5.639999997697487e-06 |
PASS |
| Hubbard energy |
2.120099500000000e-01 |
2.120170000000000e-01 |
1.060000000000000e-05 |
-7.050000000008438e-06 |
PASS |
| Total Magnetic Moment |
9.000000000000000e-06 |
6.000000000000000e-06 |
3.000000000000000e-05 |
3.000000000000000e-06 |
PASS |
| Local Magnetic Moment (Ni1) |
3.349098000000000e+00 |
3.349096000000000e+00 |
1.670000000000000e-05 |
2.000000000279556e-06 |
PASS |
| Local Magnetic Moment (Ni2) |
-3.349097000000000e+00 |
-3.349096000000000e+00 |
1.670000000000000e-05 |
-1.000000000139778e-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 |
| 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 |
-3.091355000000000e+00 |
-3.091355000000000e+00 |
1.550000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 8 |
-2.961429000000000e+00 |
-2.961429000000000e+00 |
1.480000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 16 |
-4.388940000000000e-01 |
-4.390400000000000e-01 |
2.200000000000000e-04 |
1.459999999999795e-04 |
PASS |
| Eigenvalue 17 |
-1.660720000000000e-01 |
-1.660720000000000e-01 |
8.300000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation Ni2 down 3d4 |
8.726350100000000e-01 |
8.726350300000000e-01 |
4.360000000000000e-07 |
-1.999999998947288e-08 |
PASS |
| Occupation Ni2 down 3d5 |
8.887800900000000e-01 |
8.887802600000000e-01 |
4.500000000000000e-06 |
-1.699999999660307e-07 |
PASS |
| Force 1 (x) |
2.553806630000000e-10 |
1.517134210000000e-10 |
8.399999999999999e-11 |
1.036672420000000e-10 |
FAIL |
| Force 1 (y) |
2.553868700000000e-10 |
1.517193457500000e-10 |
8.399999999999999e-11 |
1.036675242500000e-10 |
FAIL |
| Force 1 (z) |
-2.657993350000000e-10 |
-1.611236180000000e-10 |
1.350000000000000e-10 |
-1.046757170000000e-10 |
PASS |
| Force 2 (x) |
2.553720660000000e-10 |
1.517093850000000e-10 |
8.399999999999999e-11 |
1.036626810000000e-10 |
FAIL |
| Force 2 (y) |
2.553698380000000e-10 |
1.517133880000000e-10 |
8.399999999999999e-11 |
1.036564500000000e-10 |
FAIL |
| Force 2 (z) |
-2.657976330000000e-10 |
-1.611362100000000e-10 |
1.350000000000000e-10 |
-1.046614230000000e-10 |
PASS |
| Force 3 (x) |
-1.302445890000000e-07 |
-1.750619890000000e-07 |
1.740000000000000e-07 |
4.481739999999999e-08 |
PASS |
| Force 3 (y) |
-1.302445900000000e-07 |
-1.750619900000000e-07 |
1.740000000000000e-07 |
4.481739999999999e-08 |
PASS |
| Force 3 (z) |
1.325104470000000e-07 |
1.763560490000000e-07 |
1.740000000000000e-07 |
-4.384560199999999e-08 |
PASS |
| Force 4 (x) |
1.297338360000000e-07 |
1.748036956500000e-07 |
1.740000000000000e-07 |
-4.506985964999999e-08 |
PASS |
| Force 4 (y) |
1.297338330000000e-07 |
1.748036900000000e-07 |
1.740000000000000e-07 |
-4.506985700000000e-08 |
PASS |
| Force 4 (z) |
-1.319788500000000e-07 |
-1.760444970000000e-07 |
1.740000000000000e-07 |
4.406564699999998e-08 |
PASS |