| 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 |
-9.549908028999999e+01 |
-9.549611469000000e+01 |
3.320000000000000e-03 |
-2.965599999996016e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.622342240000000e+00 |
3.626849700000000e+00 |
5.000000000000000e-03 |
-4.507460000000130e-03 |
PASS |
| Hartree energy |
1.636250738000000e+01 |
1.636231627000000e+01 |
2.100000000000000e-04 |
1.911099999993837e-04 |
PASS |
| Exchange energy |
-1.640875261000000e+01 |
-1.639931878000000e+01 |
1.050000000000000e-02 |
-9.433830000002530e-03 |
PASS |
| Correlation energy |
-1.854248530000000e+00 |
-1.855676740000000e+00 |
1.580000000000000e-03 |
1.428209999999819e-03 |
PASS |
| Kinetic energy |
1.007494370900000e+02 |
1.007630946600000e+02 |
1.510000000000000e-02 |
-1.365756999999235e-02 |
PASS |
| External energy |
-1.045743833300000e+02 |
-1.045928978400000e+02 |
2.050000000000000e-02 |
1.851451000000282e-02 |
PASS |
| Hubbard energy |
1.826946900000000e-01 |
1.827289200000000e-01 |
3.830000000000000e-05 |
-3.422999999999621e-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 |
-3.201240000000000e-01 |
-3.204360000000000e-01 |
3.470000000000000e-04 |
3.119999999999790e-04 |
PASS |
| Eigenvalue 8 |
4.166000000000000e-02 |
4.385400000000000e-02 |
2.450000000000000e-03 |
-2.194000000000002e-03 |
PASS |
| Eigenvalue 16 |
1.418890000000000e-01 |
1.368000000000000e-01 |
5.590000000000000e-03 |
5.088999999999982e-03 |
PASS |
| Eigenvalue 17 |
1.952580000000000e-01 |
1.945640000000000e-01 |
7.690000000000000e-04 |
6.940000000000002e-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) |
2.895550000000000e+00 |
2.888840000000000e+00 |
7.400000000000000e-03 |
6.710000000000438e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.895475000000000e+00 |
-2.888832000000000e+00 |
7.410000000000000e-03 |
-6.642999999999954e-03 |
PASS |
| Local Magnetic Moment (O1) |
-2.900000000000000e-05 |
0.000000000000000e+00 |
1.500000000000000e-05 |
-2.900000000000000e-05 |
FAIL |
| Local Magnetic Moment (O2) |
-2.900000000000000e-05 |
0.000000000000000e+00 |
1.500000000000000e-05 |
-2.900000000000000e-05 |
FAIL |
| Occupation Ni2 up-down 3d4 |
-3.429973000000000e-02 |
-3.352509000000000e-02 |
8.319999999999999e-04 |
-7.746400000000001e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.332624700000000e-01 |
-4.334340300000000e-01 |
3.520000000000000e-04 |
1.715600000000150e-04 |
PASS |
| Force 1 (x) |
1.158441190000000e-11 |
8.920162149999998e-12 |
7.220000000000000e-12 |
2.664249750000001e-12 |
PASS |
| Force 1 (y) |
1.158410390000000e-11 |
8.925505770000000e-12 |
7.220000000000000e-12 |
2.658598130000000e-12 |
PASS |
| Force 1 (z) |
8.161090560000001e-14 |
-6.529106700000000e-12 |
2.990000000000000e-11 |
6.610717605599999e-12 |
PASS |
| Force 2 (x) |
1.158388340000000e-11 |
8.929725245000000e-12 |
7.230000000000000e-12 |
2.654158155000000e-12 |
PASS |
| Force 2 (y) |
1.158430350000000e-11 |
8.925818260000000e-12 |
7.220000000000000e-12 |
2.658485240000000e-12 |
PASS |
| Force 2 (z) |
-1.984401760000000e-14 |
-6.532940350000000e-12 |
2.990000000000000e-11 |
6.513096332400000e-12 |
PASS |
| Force 3 (x) |
-6.739274339999999e-04 |
-1.037899190000000e-04 |
2.400000000000000e-04 |
-5.701375150000000e-04 |
FAIL |
| Force 3 (y) |
-6.739274339999999e-04 |
-1.037899190000000e-04 |
2.400000000000000e-04 |
-5.701375150000000e-04 |
FAIL |
| Force 3 (z) |
6.739282870000000e-04 |
1.037898910000000e-04 |
2.400000000000000e-04 |
5.701383960000000e-04 |
FAIL |
| Force 4 (x) |
6.739274100000000e-04 |
1.037899120000000e-04 |
2.400000000000000e-04 |
5.701374980000000e-04 |
FAIL |
| Force 4 (y) |
6.739274100000000e-04 |
1.037899120000000e-04 |
2.400000000000000e-04 |
5.701374980000000e-04 |
FAIL |
| Force 4 (z) |
-6.739282870000000e-04 |
-1.037898650000000e-04 |
2.400000000000000e-04 |
-5.701384220000000e-04 |
FAIL |