| 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 |
-9.549911779999999e+01 |
-9.549611469000000e+01 |
3.320000000000000e-03 |
-3.003109999994535e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.622318840000000e+00 |
3.626849700000000e+00 |
5.000000000000000e-03 |
-4.530860000000025e-03 |
PASS |
| Hartree energy |
1.636250156000000e+01 |
1.636231627000000e+01 |
2.100000000000000e-04 |
1.852899999974511e-04 |
PASS |
| Exchange energy |
-1.640881029000000e+01 |
-1.639931878000000e+01 |
1.050000000000000e-02 |
-9.491510000003700e-03 |
PASS |
| Correlation energy |
-1.854239490000000e+00 |
-1.855676740000000e+00 |
1.580000000000000e-03 |
1.437249999999723e-03 |
PASS |
| Kinetic energy |
1.007493497200000e+02 |
1.007630946600000e+02 |
1.510000000000000e-02 |
-1.374493999999515e-02 |
PASS |
| External energy |
-1.045742630500000e+02 |
-1.045928978400000e+02 |
2.050000000000000e-02 |
1.863479000000723e-02 |
PASS |
| Hubbard energy |
1.826945100000000e-01 |
1.827289200000000e-01 |
3.830000000000000e-05 |
-3.440999999998473e-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 |
-3.201220000000000e-01 |
-3.204360000000000e-01 |
3.470000000000000e-04 |
3.139999999999810e-04 |
PASS |
| Eigenvalue 8 |
4.163200000000000e-02 |
4.385400000000000e-02 |
2.450000000000000e-03 |
-2.222000000000002e-03 |
PASS |
| Eigenvalue 16 |
1.418780000000000e-01 |
1.368000000000000e-01 |
5.590000000000000e-03 |
5.077999999999999e-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) |
2.895553000000000e+00 |
2.888840000000000e+00 |
7.400000000000000e-03 |
6.713000000000413e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.895559000000000e+00 |
-2.888832000000000e+00 |
7.410000000000000e-03 |
-6.727000000000150e-03 |
PASS |
| Local Magnetic Moment (O1) |
2.000000000000000e-06 |
0.000000000000000e+00 |
1.500000000000000e-05 |
2.000000000000000e-06 |
PASS |
| Local Magnetic Moment (O2) |
2.000000000000000e-06 |
0.000000000000000e+00 |
1.500000000000000e-05 |
2.000000000000000e-06 |
PASS |
| Occupation Ni2 up-down 3d4 |
-3.426971000000000e-02 |
-3.352509000000000e-02 |
8.319999999999999e-04 |
-7.446200000000014e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.331457100000000e-01 |
-4.334340300000000e-01 |
3.520000000000000e-04 |
2.883200000000086e-04 |
PASS |
| Force 1 (x) |
7.492801590000000e-13 |
8.920162149999998e-12 |
7.220000000000000e-12 |
-8.170881990999998e-12 |
FAIL |
| Force 1 (y) |
7.491619620000000e-13 |
8.925505770000000e-12 |
7.220000000000000e-12 |
-8.176343808000000e-12 |
FAIL |
| Force 1 (z) |
-2.414771000000000e-13 |
-6.529106700000000e-12 |
2.990000000000000e-11 |
6.287629599999999e-12 |
PASS |
| Force 2 (x) |
7.521273550000000e-13 |
8.929725245000000e-12 |
7.230000000000000e-12 |
-8.177597889999999e-12 |
FAIL |
| Force 2 (y) |
7.526832980000000e-13 |
8.925818260000000e-12 |
7.220000000000000e-12 |
-8.173134961999999e-12 |
FAIL |
| Force 2 (z) |
-2.504713870000000e-13 |
-6.532940350000000e-12 |
2.990000000000000e-11 |
6.282468963000000e-12 |
PASS |
| Force 3 (x) |
-7.689733710000001e-05 |
-1.037899190000000e-04 |
2.400000000000000e-04 |
2.689258189999999e-05 |
PASS |
| Force 3 (y) |
-7.689733710000001e-05 |
-1.037899190000000e-04 |
2.400000000000000e-04 |
2.689258189999999e-05 |
PASS |
| Force 3 (z) |
7.689730360000000e-05 |
1.037898910000000e-04 |
2.400000000000000e-04 |
-2.689258739999999e-05 |
PASS |
| Force 4 (x) |
7.689733560000000e-05 |
1.037899120000000e-04 |
2.400000000000000e-04 |
-2.689257640000001e-05 |
PASS |
| Force 4 (y) |
7.689733560000000e-05 |
1.037899120000000e-04 |
2.400000000000000e-04 |
-2.689257640000001e-05 |
PASS |
| Force 4 (z) |
-7.689730320000000e-05 |
-1.037898650000000e-04 |
2.400000000000000e-04 |
2.689256179999999e-05 |
PASS |