| 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 |
-2.471726163500000e+02 |
-2.471726160000000e+02 |
1.100000000000000e-05 |
-3.499999934319931e-07 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
4.643667296000000e+01 |
4.643667351000000e+01 |
9.860000000000000e-06 |
-5.499999957692125e-07 |
PASS |
| Exchange energy |
-2.776230720000000e+01 |
-2.776230672000000e+01 |
9.680000000000001e-07 |
-4.799999970828139e-07 |
PASS |
| Correlation energy |
-2.036663330000000e+00 |
-2.036663360000000e+00 |
1.020000000000000e-07 |
2.999999981767587e-08 |
PASS |
| External energy |
-2.107867956300000e+02 |
-2.107867965600000e+02 |
1.910000000000000e-05 |
9.299999987888441e-07 |
PASS |
| Eigenvalues sum |
-3.353198288000000e+01 |
-3.353198131000000e+01 |
1.650000000000000e-05 |
-1.570000002004690e-06 |
PASS |
| Kinetic energy |
1.237767604200000e+02 |
1.237767599200000e+02 |
9.550000000000000e-06 |
4.999999987376214e-07 |
PASS |
| Hubbard energy |
2.120101300000000e-01 |
2.120170000000000e-01 |
1.060000000000000e-05 |
-6.870000000019916e-06 |
PASS |
| Total Magnetic Moment |
8.000000000000000e-06 |
6.000000000000000e-06 |
3.000000000000000e-05 |
1.999999999999999e-06 |
PASS |
| Local Magnetic Moment (Ni1) |
3.349097000000000e+00 |
3.349096000000000e+00 |
1.670000000000000e-05 |
1.000000000139778e-06 |
PASS |
| Local Magnetic Moment (Ni2) |
-3.349097000000000e+00 |
-3.349096000000000e+00 |
1.670000000000000e-05 |
-1.000000000139778e-06 |
PASS |
| Local Magnetic Moment (O1) |
1.000000000000000e-06 |
0.000000000000000e+00 |
2.000000000000000e-06 |
1.000000000000000e-06 |
PASS |
| Local Magnetic Moment (O2) |
1.000000000000000e-06 |
0.000000000000000e+00 |
2.000000000000000e-06 |
1.000000000000000e-06 |
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 |
8.726347300000000e-01 |
8.726350300000000e-01 |
4.360000000000000e-07 |
-2.999999999531155e-07 |
PASS |
| Occupation Ni2 down 3d5 |
8.887793100000000e-01 |
8.887802600000000e-01 |
4.500000000000000e-06 |
-9.499999999995623e-07 |
PASS |
| Force 1 (x) |
1.399170540000000e-10 |
1.517134210000000e-10 |
8.399999999999999e-11 |
-1.179636699999998e-11 |
PASS |
| Force 1 (y) |
1.399197390000000e-10 |
1.517193457500000e-10 |
8.399999999999999e-11 |
-1.179960675000003e-11 |
PASS |
| Force 1 (z) |
-1.381113550000000e-10 |
-1.611236180000000e-10 |
1.350000000000000e-10 |
2.301226300000003e-11 |
PASS |
| Force 2 (x) |
1.399135150000000e-10 |
1.517093850000000e-10 |
8.399999999999999e-11 |
-1.179587000000001e-11 |
PASS |
| Force 2 (y) |
1.399145680000000e-10 |
1.517133880000000e-10 |
8.399999999999999e-11 |
-1.179881999999999e-11 |
PASS |
| Force 2 (z) |
-1.381191220000000e-10 |
-1.611362100000000e-10 |
1.350000000000000e-10 |
2.301708800000001e-11 |
PASS |
| Force 3 (x) |
-1.580228960000000e-07 |
-1.750619890000000e-07 |
1.740000000000000e-07 |
1.703909299999999e-08 |
PASS |
| Force 3 (y) |
-1.580228960000000e-07 |
-1.750619900000000e-07 |
1.740000000000000e-07 |
1.703909399999999e-08 |
PASS |
| Force 3 (z) |
1.594700880000000e-07 |
1.763560490000000e-07 |
1.740000000000000e-07 |
-1.688596099999997e-08 |
PASS |
| Force 4 (x) |
1.577430650000000e-07 |
1.748036956500000e-07 |
1.740000000000000e-07 |
-1.706063064999999e-08 |
PASS |
| Force 4 (y) |
1.577430620000000e-07 |
1.748036900000000e-07 |
1.740000000000000e-07 |
-1.706062800000000e-08 |
PASS |
| Force 4 (z) |
-1.591938580000000e-07 |
-1.760444970000000e-07 |
1.740000000000000e-07 |
1.685063899999998e-08 |
PASS |