| 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 |
-9.549911514000000e+01 |
-9.549611469000000e+01 |
3.320000000000000e-03 |
-3.000450000001820e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.622313980000000e+00 |
3.626849700000000e+00 |
5.000000000000000e-03 |
-4.535720000000243e-03 |
PASS |
| Hartree energy |
1.636250219000000e+01 |
1.636231627000000e+01 |
2.630000000000000e-04 |
1.859199999998395e-04 |
PASS |
| Exchange energy |
-1.640881619000000e+01 |
-1.639931878000000e+01 |
1.050000000000000e-02 |
-9.497410000001594e-03 |
PASS |
| Correlation energy |
-1.854238660000000e+00 |
-1.855676740000000e+00 |
1.580000000000000e-03 |
1.438079999999786e-03 |
PASS |
| Kinetic energy |
1.007493426400000e+02 |
1.007630946600000e+02 |
1.510000000000000e-02 |
-1.375201999999831e-02 |
PASS |
| External energy |
-1.045742538400000e+02 |
-1.045928978400000e+02 |
2.050000000000000e-02 |
1.864400000000899e-02 |
PASS |
| Hubbard energy |
1.826943300000000e-01 |
1.827289200000000e-01 |
3.830000000000000e-05 |
-3.459000000000101e-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 |
4.163300000000000e-02 |
4.385400000000000e-02 |
2.450000000000000e-03 |
-2.221000000000001e-03 |
PASS |
| Eigenvalue 16 |
1.418790000000000e-01 |
1.368000000000000e-01 |
5.590000000000000e-03 |
5.079000000000000e-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) |
2.895558000000000e+00 |
2.888840000000000e+00 |
7.410000000000000e-03 |
6.718000000000224e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.895562000000000e+00 |
-2.888832000000000e+00 |
7.410000000000000e-03 |
-6.730000000000125e-03 |
PASS |
| Local Magnetic Moment (O1) |
2.000000000000000e-06 |
0.000000000000000e+00 |
6.900000000000000e-05 |
2.000000000000000e-06 |
PASS |
| Local Magnetic Moment (O2) |
2.000000000000000e-06 |
0.000000000000000e+00 |
6.900000000000000e-05 |
2.000000000000000e-06 |
PASS |
| Occupation Ni2 up-down 3d4 |
-3.426427000000000e-02 |
-3.352509000000000e-02 |
9.250000000000000e-04 |
-7.391799999999990e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.331969400000000e-01 |
-4.334340300000000e-01 |
4.250000000000000e-04 |
2.370900000000509e-04 |
PASS |
| Force 1 (x) |
5.624820230000000e-12 |
1.981285490000000e-11 |
2.620000000000000e-11 |
-1.418803467000000e-11 |
PASS |
| Force 1 (y) |
5.627876250000000e-12 |
1.981604590000000e-11 |
2.620000000000000e-11 |
-1.418816965000000e-11 |
PASS |
| Force 1 (z) |
-1.967329280000000e-11 |
-3.991075180000000e-11 |
1.260000000000000e-10 |
2.023745900000000e-11 |
PASS |
| Force 2 (x) |
5.624936350000000e-12 |
1.981678164000000e-11 |
2.620000000000000e-11 |
-1.419184529000000e-11 |
PASS |
| Force 2 (y) |
5.622623650000000e-12 |
1.981187866000000e-11 |
2.620000000000000e-11 |
-1.418925501000000e-11 |
PASS |
| Force 2 (z) |
-1.966138020000000e-11 |
-3.991394055000000e-11 |
1.260000000000000e-10 |
2.025256035000000e-11 |
PASS |
| Force 3 (x) |
8.799318230000000e-05 |
3.967525490000000e-04 |
5.530000000000000e-04 |
-3.087593667000000e-04 |
PASS |
| Force 3 (y) |
8.799318230000000e-05 |
3.967525490000000e-04 |
5.530000000000000e-04 |
-3.087593667000000e-04 |
PASS |
| Force 3 (z) |
-8.799320060000000e-05 |
-3.967527640000000e-04 |
5.530000000000000e-04 |
3.087595634000000e-04 |
PASS |
| Force 4 (x) |
-8.799319350000000e-05 |
-3.967525600000000e-04 |
5.530000000000000e-04 |
3.087593665000000e-04 |
PASS |
| Force 4 (y) |
-8.799319350000000e-05 |
-3.967525600000000e-04 |
5.530000000000000e-04 |
3.087593665000000e-04 |
PASS |
| Force 4 (z) |
8.799324000000000e-05 |
3.967528160000000e-04 |
5.530000000000000e-04 |
-3.087595760000000e-04 |
PASS |