| 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 |
-2.471726188100000e+02 |
-2.471726160000000e+02 |
1.100000000000000e-05 |
-2.809999983810485e-06 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
4.643667033000000e+01 |
4.643667351000000e+01 |
9.860000000000000e-06 |
-3.180000000213568e-06 |
PASS |
| Exchange energy |
-2.776230712000000e+01 |
-2.776230672000000e+01 |
9.680000000000001e-07 |
-3.999999975690116e-07 |
PASS |
| Correlation energy |
-2.036663300000000e+00 |
-2.036663360000000e+00 |
1.020000000000000e-07 |
6.000000007944095e-08 |
PASS |
| External energy |
-2.107867897900000e+02 |
-2.107867965600000e+02 |
1.910000000000000e-05 |
6.769999998823550e-06 |
PASS |
| Eigenvalues sum |
-3.353198845000000e+01 |
-3.353198131000000e+01 |
1.650000000000000e-05 |
-7.140000001015778e-06 |
PASS |
| Kinetic energy |
1.237767573200000e+02 |
1.237767599200000e+02 |
9.550000000000000e-06 |
-2.600000001962144e-06 |
PASS |
| Hubbard energy |
2.120097100000000e-01 |
2.120170000000000e-01 |
1.060000000000000e-05 |
-7.290000000020891e-06 |
PASS |
| Total Magnetic Moment |
2.000000000000000e-06 |
6.000000000000000e-06 |
3.000000000000000e-05 |
-4.000000000000001e-06 |
PASS |
| Local Magnetic Moment (Ni1) |
3.349099000000000e+00 |
3.349096000000000e+00 |
1.670000000000000e-05 |
2.999999999975245e-06 |
PASS |
| Local Magnetic Moment (Ni2) |
-3.349099000000000e+00 |
-3.349096000000000e+00 |
1.670000000000000e-05 |
-2.999999999975245e-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 |
8.726348000000000e-01 |
8.726350300000000e-01 |
4.360000000000000e-07 |
-2.299999999344493e-07 |
PASS |
| Occupation Ni2 down 3d5 |
8.887798600000000e-01 |
8.887802600000000e-01 |
4.500000000000000e-06 |
-4.000000000115023e-07 |
PASS |
| Force 1 (x) |
8.280996050000000e-11 |
1.517134210000000e-10 |
8.399999999999999e-11 |
-6.890346049999999e-11 |
PASS |
| Force 1 (y) |
8.281007610000000e-11 |
1.517193457500000e-10 |
8.399999999999999e-11 |
-6.890926965000003e-11 |
PASS |
| Force 1 (z) |
-8.065114299999999e-11 |
-1.611236180000000e-10 |
1.350000000000000e-10 |
8.047247500000002e-11 |
PASS |
| Force 2 (x) |
8.282135560000000e-11 |
1.517093850000000e-10 |
8.399999999999999e-11 |
-6.888802940000001e-11 |
PASS |
| Force 2 (y) |
8.283034040000000e-11 |
1.517133880000000e-10 |
8.399999999999999e-11 |
-6.888304760000000e-11 |
PASS |
| Force 2 (z) |
-8.067360120000000e-11 |
-1.611362100000000e-10 |
1.350000000000000e-10 |
8.046260880000002e-11 |
PASS |
| Force 3 (x) |
-1.723785260000000e-08 |
-1.750619890000000e-07 |
1.740000000000000e-07 |
1.578241364000000e-07 |
PASS |
| Force 3 (y) |
-1.723785670000000e-08 |
-1.750619900000000e-07 |
1.740000000000000e-07 |
1.578241333000000e-07 |
PASS |
| Force 3 (z) |
1.800858160000000e-08 |
1.763560490000000e-07 |
1.740000000000000e-07 |
-1.583474674000000e-07 |
PASS |
| Force 4 (x) |
1.707222130000000e-08 |
1.748036956500000e-07 |
1.740000000000000e-07 |
-1.577314743500000e-07 |
PASS |
| Force 4 (y) |
1.707221630000000e-08 |
1.748036900000000e-07 |
1.740000000000000e-07 |
-1.577314737000000e-07 |
PASS |
| Force 4 (z) |
-1.784725690000000e-08 |
-1.760444970000000e-07 |
1.740000000000000e-07 |
1.581972401000000e-07 |
PASS |