| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
0.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-08 |
-1.000000000000000e+00 |
FAIL |
| 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 |
-9.542203334000000e+01 |
-9.542175578000000e+01 |
4.360000000000000e-03 |
-2.775600000006762e-04 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.157447630000000e+00 |
3.149112260000000e+00 |
5.590000000000000e-02 |
8.335370000000175e-03 |
PASS |
| Hartree energy |
1.647439800000000e+01 |
1.647640595000000e+01 |
1.320000000000000e-02 |
-2.007949999999425e-03 |
PASS |
| Exchange energy |
-1.643668545000000e+01 |
-1.643760188000000e+01 |
1.430000000000000e-02 |
9.164300000001901e-04 |
PASS |
| Correlation energy |
-1.854469080000000e+00 |
-1.854413740000000e+00 |
1.630000000000000e-03 |
-5.534000000007033e-05 |
PASS |
| Kinetic energy |
1.011153484200000e+02 |
1.011210604400000e+02 |
2.540000000000000e-02 |
-5.712019999990048e-03 |
PASS |
| External energy |
-1.050045257600000e+02 |
-1.050111736400000e+02 |
2.740000000000000e-02 |
6.647879999988504e-03 |
PASS |
| Hubbard energy |
2.393952300000000e-01 |
2.403178200000000e-01 |
5.840000000000000e-03 |
-9.225900000000009e-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) |
2.916275000000000e+00 |
2.925494000000000e+00 |
9.610000000000000e-03 |
-9.218999999999866e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.932913000000000e+00 |
-2.925450000000000e+00 |
9.610000000000000e-03 |
-7.462999999999997e-03 |
PASS |
| Local Magnetic Moment (O1) |
9.315000000000000e-03 |
1.000000000000000e-04 |
5.000000000000000e-03 |
9.215000000000001e-03 |
FAIL |
| Local Magnetic Moment (O2) |
9.315000000000000e-03 |
1.000000000000000e-04 |
5.000000000000000e-03 |
9.215000000000001e-03 |
FAIL |
| Occupation Ni2 up-down 3d4 |
-3.217026000000000e-02 |
-3.151064000000000e-02 |
6.710000000000000e-04 |
-6.596199999999997e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.431555500000000e-01 |
-4.424502400000000e-01 |
4.550000000000000e-04 |
-7.053100000000145e-04 |
FAIL |
| Eigenvalue 1 |
-3.188680000000000e-01 |
-3.187870000000000e-01 |
4.490000000000000e-04 |
-8.099999999999774e-05 |
PASS |
| Eigenvalue 8 |
7.957000000000001e-03 |
1.317000000000000e-02 |
6.420000000000000e-03 |
-5.213000000000001e-03 |
PASS |
| Eigenvalue 16 |
1.093350000000000e-01 |
1.040280000000000e-01 |
1.470000000000000e-03 |
5.307000000000006e-03 |
FAIL |
| Eigenvalue 17 |
1.976290000000000e-01 |
1.979470000000000e-01 |
9.370000000000000e-04 |
-3.180000000000127e-04 |
PASS |