| 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 |
-3.928372133000000e+01 |
-3.928372114000000e+01 |
1.960000000000000e-07 |
-1.900000015098158e-07 |
PASS |
| Ion-ion energy |
-2.249518607000000e+01 |
-2.249518607000000e+01 |
1.120000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-8.852182409999999e+00 |
-8.852182490000001e+00 |
4.430000000000000e-07 |
8.000000129015916e-08 |
PASS |
| Hartree energy |
1.213210879000000e+01 |
1.213210874000000e+01 |
6.069999999999999e-08 |
5.000000058430487e-08 |
PASS |
| Exchange energy |
-5.568716960000000e+00 |
-5.568716950000000e+00 |
2.780000000000000e-07 |
-9.999999939225290e-09 |
PASS |
| Correlation energy |
-5.665037600000000e-01 |
-5.665037600000000e-01 |
2.830000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
3.663784924000000e+01 |
3.663784941000000e+01 |
1.830000000000000e-07 |
-1.699999998550084e-07 |
PASS |
| External energy |
-5.942432325000000e+01 |
-5.942432337000000e+01 |
2.970000000000000e-07 |
1.199999957179898e-07 |
PASS |
| Hubbard energy |
1.050940000000000e-03 |
1.050940000000000e-03 |
5.250000000000000e-08 |
0.000000000000000e+00 |
PASS |
| U states |
7.574140000000000e-01 |
7.574180000000000e-01 |
3.790000000000000e-05 |
-4.000000000004000e-06 |
PASS |
| Occupation Ni2 up-down 3d4 |
1.999074450000000e+00 |
1.999074450000000e+00 |
2.000000000000000e-14 |
0.000000000000000e+00 |
PASS |
| Occupation Ni2 up-down 3d5 |
1.999074240000000e+00 |
1.999074320000000e+00 |
1.000000000000000e-07 |
-8.000000017993614e-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 |
-1.484790000000000e+00 |
-1.484830000000000e+00 |
7.420000000000000e-05 |
4.000000000004000e-05 |
PASS |
| Eigenvalue 2 |
-1.484789000000000e+00 |
-1.484830000000000e+00 |
7.420000000000000e-05 |
4.100000000017978e-05 |
PASS |
| Eigenvalue 4 |
-2.702450000000000e-01 |
-2.702460000000000e-01 |
1.350000000000000e-05 |
9.999999999732445e-07 |
PASS |
| Eigenvalue 5 |
5.970450000000000e-01 |
5.970450000000000e-01 |
2.990000000000000e-05 |
0.000000000000000e+00 |
PASS |