| 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 |
-2.471726209600000e+02 |
-2.471726160000000e+02 |
1.100000000000000e-05 |
-4.959999984066599e-06 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
4.643666887000000e+01 |
4.643667351000000e+01 |
9.860000000000000e-06 |
-4.640000000222244e-06 |
PASS |
| Exchange energy |
-2.776230705000000e+01 |
-2.776230672000000e+01 |
9.680000000000001e-07 |
-3.299999988826130e-07 |
PASS |
| Correlation energy |
-2.036663300000000e+00 |
-2.036663360000000e+00 |
1.020000000000000e-07 |
6.000000007944095e-08 |
PASS |
| External energy |
-2.107867875500000e+02 |
-2.107867965600000e+02 |
1.910000000000000e-05 |
9.009999985210015e-06 |
PASS |
| Eigenvalues sum |
-3.353199190000000e+01 |
-3.353198131000000e+01 |
1.650000000000000e-05 |
-1.059000000225296e-05 |
PASS |
| Kinetic energy |
1.237767565800000e+02 |
1.237767599200000e+02 |
9.550000000000000e-06 |
-3.340000006346600e-06 |
PASS |
| Hubbard energy |
2.120095900000000e-01 |
2.120170000000000e-01 |
1.060000000000000e-05 |
-7.410000000013239e-06 |
PASS |
| Total Magnetic Moment |
3.000000000000000e-06 |
6.000000000000000e-06 |
3.000000000000000e-05 |
-3.000000000000000e-06 |
PASS |
| Local Magnetic Moment (Ni1) |
3.349100000000000e+00 |
3.349096000000000e+00 |
1.670000000000000e-05 |
4.000000000115023e-06 |
PASS |
| Local Magnetic Moment (Ni2) |
-3.349100000000000e+00 |
-3.349096000000000e+00 |
1.670000000000000e-05 |
-4.000000000115023e-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 |
-3.091356000000000e+00 |
-3.091355000000000e+00 |
1.550000000000000e-05 |
-1.000000000139778e-06 |
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 |
8.726347700000000e-01 |
8.726350300000000e-01 |
4.360000000000000e-07 |
-2.599999999741698e-07 |
PASS |
| Occupation Ni2 down 3d5 |
8.887794500000000e-01 |
8.887802600000000e-01 |
4.500000000000000e-06 |
-8.099999999622298e-07 |
PASS |
| Force 1 (x) |
1.559570040000000e-10 |
1.517134210000000e-10 |
8.399999999999999e-11 |
4.243583000000010e-12 |
PASS |
| Force 1 (y) |
1.559676890000000e-10 |
1.517193457500000e-10 |
8.399999999999999e-11 |
4.248343249999977e-12 |
PASS |
| Force 1 (z) |
-1.587689800000000e-10 |
-1.611236180000000e-10 |
1.350000000000000e-10 |
2.354638000000025e-12 |
PASS |
| Force 2 (x) |
1.559570690000000e-10 |
1.517093850000000e-10 |
8.399999999999999e-11 |
4.247683999999993e-12 |
PASS |
| Force 2 (y) |
1.559559150000000e-10 |
1.517133880000000e-10 |
8.399999999999999e-11 |
4.242526999999995e-12 |
PASS |
| Force 2 (z) |
-1.587721730000000e-10 |
-1.611362100000000e-10 |
1.350000000000000e-10 |
2.364037000000029e-12 |
PASS |
| Force 3 (x) |
-7.858824089999999e-08 |
-1.750619890000000e-07 |
1.740000000000000e-07 |
9.647374810000000e-08 |
PASS |
| Force 3 (y) |
-7.858824490000000e-08 |
-1.750619900000000e-07 |
1.740000000000000e-07 |
9.647374510000000e-08 |
PASS |
| Force 3 (z) |
7.976944640000000e-08 |
1.763560490000000e-07 |
1.740000000000000e-07 |
-9.658660259999999e-08 |
PASS |
| Force 4 (x) |
7.827632690000001e-08 |
1.748036956500000e-07 |
1.740000000000000e-07 |
-9.652736874999999e-08 |
PASS |
| Force 4 (y) |
7.827632130000000e-08 |
1.748036900000000e-07 |
1.740000000000000e-07 |
-9.652736869999999e-08 |
PASS |
| Force 4 (z) |
-7.945190530000000e-08 |
-1.760444970000000e-07 |
1.740000000000000e-07 |
9.659259169999999e-08 |
PASS |