| 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 |
-4.175759712000000e+01 |
-4.175759712000000e+01 |
2.090000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
-2.249518607000000e+01 |
-2.249518607000000e+01 |
1.120000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.379720269000000e+01 |
-1.379720270000000e+01 |
6.900000000000000e-08 |
9.999999051046871e-09 |
PASS |
| Hartree energy |
1.213550321000000e+01 |
1.213550321000000e+01 |
6.069999999999999e-08 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-5.569326000000000e+00 |
-5.569326119999999e+00 |
2.780000000000000e-07 |
1.199999992707035e-07 |
PASS |
| Correlation energy |
-5.665260600000001e-01 |
-5.665260600000001e-01 |
2.830000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
3.664340886000000e+01 |
3.664340886000000e+01 |
1.830000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-5.943246328000000e+01 |
-5.943246328000000e+01 |
2.970000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hubbard energy |
-2.473007960000000e+00 |
-2.473007970000000e+00 |
1.240000000000000e-07 |
9.999999939225290e-09 |
PASS |
| U states |
7.574760000000000e-01 |
7.574790000000000e-01 |
3.790000000000000e-05 |
-2.999999999975245e-06 |
PASS |
| V states |
6.870000000000000e-02 |
6.870000000000001e-02 |
3.440000000000000e-05 |
-1.387778780781446e-17 |
PASS |
| V states |
6.884500000000000e-02 |
6.884500000000000e-02 |
3.440000000000000e-05 |
0.000000000000000e+00 |
PASS |
| V states |
6.886000000000000e-02 |
6.888800000000000e-02 |
3.440000000000000e-05 |
-2.800000000000025e-05 |
PASS |
| Occupation Ni2 up-down 3d4 |
1.999155390000000e+00 |
1.999155390000000e+00 |
1.000000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Occupation Ni2 up-down 3d5 |
1.999154970000000e+00 |
1.999154940000000e+00 |
1.000000000000000e-07 |
3.000000003972048e-08 |
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 |
-2.308972000000000e+00 |
-2.308972000000000e+00 |
1.150000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
-2.308970000000000e+00 |
-2.308970000000000e+00 |
1.150000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 |
-2.702240000000000e-01 |
-2.702250000000000e-01 |
1.350000000000000e-05 |
9.999999999732445e-07 |
PASS |
| Eigenvalue 5 |
5.970690000000000e-01 |
5.970690000000000e-01 |
2.990000000000000e-05 |
0.000000000000000e+00 |
PASS |