| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Total k-points |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Reduced k-points |
2.000000000000000e+00 |
2.000000000000000e+00 |
1.000000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Total energy |
-9.022151418000000e+01 |
-9.022151426000001e+01 |
4.510000000000000e-07 |
8.000000661922968e-08 |
PASS |
| Ion-ion energy |
-8.544424755000000e+01 |
-8.544424755000000e+01 |
4.270000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
1.968451450000000e+00 |
1.968451340000000e+00 |
1.150000000000000e-07 |
1.099999999976120e-07 |
PASS |
| Hartree energy |
1.327564936000000e+01 |
1.327564935000000e+01 |
6.640000000000000e-08 |
1.000000082740371e-08 |
PASS |
| Exchange energy |
-1.582866889000000e+01 |
-1.582866891000000e+01 |
7.910000000000000e-08 |
1.999999987845058e-08 |
PASS |
| Correlation energy |
-1.789447160000000e+00 |
-1.789447160000000e+00 |
8.950000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
8.090852317000000e+01 |
8.090852304000001e+01 |
5.830000000000000e-07 |
1.299999894399662e-07 |
PASS |
| External energy |
-8.161513717000000e+01 |
-8.161513719999999e+01 |
4.080000000000000e-06 |
2.999999537678377e-08 |
PASS |
| Hubbard energy |
2.718139800000000e-01 |
2.718139900000000e-01 |
1.360000000000000e-07 |
-9.999999994736442e-09 |
PASS |
| Total Magnetic Moment x |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total Magnetic Moment y |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total Magnetic Moment z |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (Ni1) |
3.644457000000000e+00 |
3.644452000000000e+00 |
1.820000000000000e-05 |
4.999999999810711e-06 |
PASS |
| Local Magnetic Moment (Ni2) |
-3.644457000000000e+00 |
-3.644452000000000e+00 |
1.820000000000000e-05 |
-4.999999999810711e-06 |
PASS |
| Local Magnetic Moment (O1) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (O2) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Occupation Ni2 up-down 3d4 |
-6.297721000000001e-02 |
-6.297734000000001e-02 |
3.150000000000000e-07 |
1.300000000009627e-07 |
PASS |
| Occupation Ni2 up-down 3d5 |
-3.955752600000000e-01 |
-3.955754000000000e-01 |
1.980000000000000e-06 |
1.400000000373325e-07 |
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 |
-3.826410000000000e-01 |
-3.826520000000000e-01 |
1.910000000000000e-05 |
1.099999999998325e-05 |
PASS |
| Eigenvalue 8 |
-1.480900000000000e-02 |
-1.480900000000000e-02 |
7.400000000000000e-06 |
1.734723475976807e-18 |
PASS |
| Eigenvalue 16 |
8.383000000000000e-02 |
8.383000000000002e-02 |
4.190000000000000e-05 |
-1.387778780781446e-17 |
PASS |
| Eigenvalue 17 |
1.093300000000000e-01 |
1.093290000000000e-01 |
5.470000000000000e-06 |
1.000000000001000e-06 |
PASS |