| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-8.017607970000000e+00 |
-8.019823870000000e+00 |
4.010000000000000e-07 |
2.215899999999493e-03 |
FAIL |
| Eigenvalues sum |
-2.203597500000000e-01 |
-2.151549700000000e-01 |
1.080000000000000e-07 |
-5.204779999999992e-03 |
FAIL |
| Hartree energy |
5.639477200000000e-01 |
5.644731500000000e-01 |
2.820000000000000e-07 |
-5.254299999999379e-04 |
FAIL |
| Exchange energy |
-2.039226990000000e+00 |
-2.039404350000000e+00 |
1.020000000000000e-07 |
1.773599999999043e-04 |
FAIL |
| Kinetic energy |
3.106619220000000e+00 |
3.106535760000000e+00 |
1.550000000000000e-07 |
8.345999999992415e-05 |
FAIL |
| External energy |
-1.300863740000000e+00 |
-1.301749180000000e+00 |
6.509999999999999e-08 |
8.854400000000151e-04 |
FAIL |
| Hubbard energy |
-1.148946700000000e-01 |
-1.164766600000000e-01 |
5.820000000000000e-08 |
1.581989999999991e-03 |
FAIL |
| Ion-ion energy |
-7.857800700000000e+00 |
-7.857800700000000e+00 |
3.930000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-3.753888300000000e-01 |
-3.754018800000000e-01 |
1.880000000000000e-07 |
1.305000000001444e-05 |
FAIL |
| U 3p Si1 |
1.534570000000000e-01 |
1.612350000000000e-01 |
8.060000000000001e-06 |
-7.777999999999979e-03 |
FAIL |
| U 3p Si2 |
1.541020000000000e-01 |
1.612350000000000e-01 |
8.060000000000001e-06 |
-7.133000000000000e-03 |
FAIL |
| Occupation Ni2 up-down 3d4 |
1.208174580000000e+00 |
1.191826330000000e+00 |
5.960000000000000e-08 |
1.634825000000006e-02 |
FAIL |
| Occupation Ni2 up-down 3d5 |
9.859810500000000e-01 |
1.191826330000000e+00 |
5.960000000000000e-08 |
-2.058452800000000e-01 |
FAIL |
| 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 |
-2.845270000000000e-01 |
-2.844710000000000e-01 |
1.420000000000000e-14 |
-5.600000000000049e-05 |
FAIL |
| Eigenvalue 2 |
1.536520000000000e-01 |
1.585420000000000e-01 |
7.930000000000000e-06 |
-4.889999999999978e-03 |
FAIL |
| Eigenvalue 3 |
1.558030000000000e-01 |
1.585420000000000e-01 |
7.930000000000000e-06 |
-2.738999999999991e-03 |
FAIL |
| Eigenvalue 4 |
1.648470000000000e-01 |
1.585420000000000e-01 |
7.930000000000000e-06 |
6.305000000000005e-03 |
FAIL |