| 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 |
-9.549912445000000e+01 |
-9.549611469000000e+01 |
3.320000000000000e-03 |
-3.009759999997641e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.622317810000000e+00 |
3.626849700000000e+00 |
5.000000000000000e-03 |
-4.531889999999983e-03 |
PASS |
| Hartree energy |
1.636250035000000e+01 |
1.636231627000000e+01 |
2.100000000000000e-04 |
1.840800000003640e-04 |
PASS |
| Exchange energy |
-1.640882433000000e+01 |
-1.639931878000000e+01 |
1.050000000000000e-02 |
-9.505550000003637e-03 |
PASS |
| Correlation energy |
-1.854237330000000e+00 |
-1.855676740000000e+00 |
1.580000000000000e-03 |
1.439409999999919e-03 |
PASS |
| Kinetic energy |
1.007493286300000e+02 |
1.007630946600000e+02 |
1.510000000000000e-02 |
-1.376602999999932e-02 |
PASS |
| External energy |
-1.045742339000000e+02 |
-1.045928978400000e+02 |
2.050000000000000e-02 |
1.866394000001037e-02 |
PASS |
| Hubbard energy |
1.826945300000000e-01 |
1.827289200000000e-01 |
3.830000000000000e-05 |
-3.438999999999526e-05 |
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 |
-3.201210000000000e-01 |
-3.204360000000000e-01 |
3.470000000000000e-04 |
3.150000000000097e-04 |
PASS |
| Eigenvalue 8 |
4.162900000000000e-02 |
4.385400000000000e-02 |
2.450000000000000e-03 |
-2.225000000000005e-03 |
PASS |
| Eigenvalue 16 |
1.418800000000000e-01 |
1.368000000000000e-01 |
5.590000000000000e-03 |
5.080000000000001e-03 |
PASS |
| Eigenvalue 17 |
1.952630000000000e-01 |
1.945640000000000e-01 |
7.690000000000000e-04 |
6.990000000000052e-04 |
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) |
2.895565000000000e+00 |
2.888840000000000e+00 |
7.400000000000000e-03 |
6.725000000000314e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.895567000000000e+00 |
-2.888832000000000e+00 |
7.410000000000000e-03 |
-6.734999999999935e-03 |
PASS |
| Local Magnetic Moment (O1) |
1.000000000000000e-06 |
0.000000000000000e+00 |
1.500000000000000e-05 |
1.000000000000000e-06 |
PASS |
| Local Magnetic Moment (O2) |
1.000000000000000e-06 |
0.000000000000000e+00 |
1.500000000000000e-05 |
1.000000000000000e-06 |
PASS |
| Occupation Ni2 up-down 3d4 |
-3.426934000000000e-02 |
-3.352509000000000e-02 |
8.319999999999999e-04 |
-7.442500000000019e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.331911300000000e-01 |
-4.334340300000000e-01 |
3.520000000000000e-04 |
2.429000000000459e-04 |
PASS |