| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
8.000000000000001e-05 |
0.000000000000000e+00 |
PASS |
| Total k-points |
1.000000000000000e+00 |
1.000000000000000e+00 |
8.000000000000001e-05 |
0.000000000000000e+00 |
PASS |
| Total energy |
-4.175832409000000e+01 |
-4.175832407999999e+01 |
2.090000000000000e-07 |
-1.000000793283107e-08 |
PASS |
| Ion-ion energy |
-2.249518607000000e+01 |
-2.249518607000000e+01 |
1.120000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.379824206000000e+01 |
-1.379824204000000e+01 |
6.900000000000000e-08 |
-1.999999987845058e-08 |
PASS |
| Hartree energy |
1.213560690000000e+01 |
1.213560690000000e+01 |
6.070000000000000e-07 |
1.776356839400250e-15 |
PASS |
| Exchange energy |
-5.569350770000000e+00 |
-5.569350770000000e+00 |
2.780000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-5.665268600000000e-01 |
-5.665268600000000e-01 |
2.830000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
3.664367382000000e+01 |
3.664367382000000e+01 |
3.660000000000000e-13 |
-7.105427357601002e-15 |
PASS |
| External energy |
-5.943313511000000e+01 |
-5.943313511000000e+01 |
2.970000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hubbard energy |
-2.473405400000000e+00 |
-2.473405400000000e+00 |
1.240000000000000e-06 |
0.000000000000000e+00 |
PASS |
| U states |
7.574790000000000e-01 |
7.574790000000000e-01 |
3.790000000000000e-05 |
0.000000000000000e+00 |
PASS |
| V states |
6.883200000000000e-02 |
6.883200000000000e-02 |
3.440000000000000e-05 |
0.000000000000000e+00 |
PASS |
| V states |
6.880000000000000e-02 |
6.880000000000000e-02 |
3.440000000000000e-05 |
0.000000000000000e+00 |
PASS |
| V states |
6.888800000000000e-02 |
6.888800000000000e-02 |
3.440000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Occupation Ni2 up-down 3d4 |
1.999155220000000e+00 |
1.999155220000000e+00 |
1.000000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Occupation Ni2 up-down 3d5 |
1.999155040000000e+00 |
1.999155040000000e+00 |
1.000000000000000e-07 |
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 |
-2.309145000000000e+00 |
-2.309145000000000e+00 |
1.150000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
-2.309143000000000e+00 |
-2.309143000000000e+00 |
1.150000000000000e-05 |
-4.440892098500626e-16 |
PASS |
| Eigenvalue 4 |
-2.702250000000000e-01 |
-2.702250000000000e-01 |
1.350000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 5 |
5.970690000000000e-01 |
5.970690000000000e-01 |
2.990000000000000e-05 |
0.000000000000000e+00 |
PASS |