| 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 |
-4.175844293000000e+01 |
-4.175844293000000e+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 |
-1.379889412000000e+01 |
-1.379889412000000e+01 |
6.900000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
1.213550366000000e+01 |
1.213550366000000e+01 |
6.069999999999999e-08 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-5.569326060000000e+00 |
-5.569326119999999e+00 |
2.780000000000000e-07 |
5.999999963535174e-08 |
PASS |
| Correlation energy |
-5.665260600000001e-01 |
-5.665260600000001e-01 |
2.830000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
3.664340894000000e+01 |
3.664340886000000e+01 |
1.830000000000000e-07 |
7.999999951380232e-08 |
PASS |
| External energy |
-5.943246370000000e+01 |
-5.943246370000001e+01 |
2.970000000000000e-06 |
7.105427357601002e-15 |
PASS |
| Hubbard energy |
-2.473853860000000e+00 |
-2.473853870000000e+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 |
6.862400000000000e-02 |
6.862400000000000e-02 |
6.860000000000000e-16 |
0.000000000000000e+00 |
PASS |
| V states |
6.891899999999999e-02 |
6.891899999999999e-02 |
3.450000000000000e-05 |
0.000000000000000e+00 |
PASS |
| V states |
6.860900000000000e-02 |
6.860900000000000e-02 |
6.860000000000000e-16 |
0.000000000000000e+00 |
PASS |
| Occupation Ni2 up-down 3d4 |
1.999155250000000e+00 |
1.999155250000000e+00 |
1.000000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Occupation Ni2 up-down 3d5 |
1.999154930000000e+00 |
1.999154940000000e+00 |
1.000000000000000e-07 |
-9.999999939225290e-09 |
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 |
-2.309253000000000e+00 |
-2.309253000000000e+00 |
1.150000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
-2.309252000000000e+00 |
-2.309252000000000e+00 |
1.150000000000000e-05 |
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 |