| 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 |
-9.549456653999999e+01 |
-9.549611469000000e+01 |
3.320000000000000e-03 |
1.548150000004966e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.627068990000000e+00 |
3.626849700000000e+00 |
5.000000000000000e-03 |
2.192899999999831e-04 |
PASS |
| Hartree energy |
1.636245372000000e+01 |
1.636231627000000e+01 |
2.630000000000000e-04 |
1.374500000004275e-04 |
PASS |
| Exchange energy |
-1.639628763000000e+01 |
-1.639931878000000e+01 |
1.050000000000000e-02 |
3.031149999998206e-03 |
PASS |
| Correlation energy |
-1.856140580000000e+00 |
-1.855676740000000e+00 |
1.580000000000000e-03 |
-4.638400000001042e-04 |
PASS |
| Kinetic energy |
1.007677397100000e+02 |
1.007630946600000e+02 |
1.510000000000000e-02 |
4.645050000007700e-03 |
PASS |
| External energy |
-1.045992018800000e+02 |
-1.045928978400000e+02 |
2.050000000000000e-02 |
-6.304039999989186e-03 |
PASS |
| Hubbard energy |
1.827360200000000e-01 |
1.827289200000000e-01 |
3.830000000000000e-05 |
7.100000000009876e-06 |
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 |
-3.205330000000000e-01 |
-3.204360000000000e-01 |
3.470000000000000e-04 |
-9.700000000001374e-05 |
PASS |
| Eigenvalue 8 |
4.334400000000000e-02 |
4.385400000000000e-02 |
2.450000000000000e-03 |
-5.100000000000035e-04 |
PASS |
| Eigenvalue 16 |
1.427910000000000e-01 |
1.368000000000000e-01 |
5.590000000000000e-03 |
5.990999999999996e-03 |
FAIL |
| Eigenvalue 17 |
1.942800000000000e-01 |
1.945640000000000e-01 |
7.690000000000000e-04 |
-2.839999999999787e-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) |
2.882538000000000e+00 |
2.888840000000000e+00 |
7.410000000000000e-03 |
-6.301999999999808e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.890577000000000e+00 |
-2.888832000000000e+00 |
7.410000000000000e-03 |
-1.745000000000108e-03 |
PASS |
| Local Magnetic Moment (O1) |
3.866000000000000e-03 |
0.000000000000000e+00 |
5.500000000000000e-05 |
3.866000000000000e-03 |
FAIL |
| Local Magnetic Moment (O2) |
3.866000000000000e-03 |
0.000000000000000e+00 |
5.500000000000000e-05 |
3.866000000000000e-03 |
FAIL |
| Occupation Ni2 up-down 3d4 |
-3.492398000000000e-02 |
-3.352509000000000e-02 |
9.250000000000000e-04 |
-1.398890000000000e-03 |
FAIL |
| Occupation Ni2 up-down 3d5 |
-4.337827700000000e-01 |
-4.334340300000000e-01 |
4.250000000000000e-04 |
-3.487399999999585e-04 |
PASS |