| 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 |
-9.550195924000001e+01 |
-9.550195915000000e+01 |
1.850000000000000e-06 |
-9.000000034120603e-08 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.691807370000000e+00 |
3.691806580000000e+00 |
2.050000000000000e-06 |
7.900000000837792e-07 |
PASS |
| Hartree energy |
1.645947717000000e+01 |
1.645947641000000e+01 |
2.160000000000000e-06 |
7.599999989338357e-07 |
PASS |
| Exchange energy |
-1.646773456000000e+01 |
-1.646773470000000e+01 |
1.190000000000000e-06 |
1.400000009255109e-07 |
PASS |
| Correlation energy |
-1.849676880000000e+00 |
-1.849676800000000e+00 |
9.250000000000000e-07 |
-8.000000017993614e-08 |
PASS |
| Kinetic energy |
1.009921229100000e+02 |
1.009921218700000e+02 |
2.930000000000000e-06 |
1.040000000784858e-06 |
PASS |
| External energy |
-1.048625880100000e+02 |
-1.048625862800000e+02 |
4.380000000000000e-06 |
-1.729999993926867e-06 |
PASS |
| Hubbard energy |
1.827931100000000e-01 |
1.827931000000000e-01 |
9.140000000000000e-08 |
1.000000002249202e-08 |
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 |
-3.203550000000000e-01 |
-3.203580000000000e-01 |
1.600000000000000e-05 |
2.999999999975245e-06 |
PASS |
| Eigenvalue 8 |
5.405700000000000e-02 |
5.404800000000000e-02 |
5.610000000000000e-05 |
9.000000000002062e-06 |
PASS |
| Eigenvalue 16 |
1.274660000000000e-01 |
1.274740000000000e-01 |
2.530000000000000e-05 |
-8.000000000008001e-06 |
PASS |
| Eigenvalue 17 |
1.941930000000000e-01 |
1.941910000000000e-01 |
1.210000000000000e-05 |
2.000000000002000e-06 |
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) |
2.850612000000000e+00 |
2.850612000000000e+00 |
1.430000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.850613000000000e+00 |
-2.850612000000000e+00 |
1.430000000000000e-05 |
-1.000000000139778e-06 |
PASS |
| Local Magnetic Moment (O1) |
0.000000000000000e+00 |
0.000000000000000e+00 |
2.200000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (O2) |
0.000000000000000e+00 |
0.000000000000000e+00 |
2.200000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation Ni2 up-down 3d4 |
-1.642216300000000e-01 |
-1.642220000000000e-01 |
8.209999999999999e-06 |
3.699999999995374e-07 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.311367400000000e-01 |
-4.311370800000000e-01 |
4.200000000000000e-06 |
3.399999999875725e-07 |
PASS |
| Force 1 (x) |
6.987772380000000e-13 |
6.044312350000000e-13 |
6.620000000000000e-12 |
9.434600300000002e-14 |
PASS |
| Force 1 (y) |
6.934158510000000e-13 |
6.027895000000000e-13 |
6.620000000000000e-12 |
9.062635099999997e-14 |
PASS |
| Force 1 (z) |
-5.099210510000000e-12 |
1.280813500000000e-13 |
1.170000000000000e-10 |
-5.227291860000000e-12 |
PASS |
| Force 2 (x) |
7.015025220000000e-13 |
6.026180899999999e-13 |
6.620000000000000e-12 |
9.888443200000009e-14 |
PASS |
| Force 2 (y) |
7.074012410000000e-13 |
6.048425450000000e-13 |
6.620000000000000e-12 |
1.025586960000000e-13 |
PASS |
| Force 2 (z) |
-5.088463490000000e-12 |
1.401213000000000e-13 |
1.170000000000000e-10 |
-5.228584790000000e-12 |
PASS |
| Force 3 (x) |
2.901626530000000e-07 |
1.229849220000000e-07 |
2.120000000000000e-07 |
1.671777310000000e-07 |
PASS |
| Force 3 (y) |
2.901626530000000e-07 |
1.229849210000000e-07 |
2.120000000000000e-07 |
1.671777320000000e-07 |
PASS |
| Force 3 (z) |
-2.901345260000000e-07 |
-1.229675720000000e-07 |
2.120000000000000e-07 |
-1.671669540000000e-07 |
PASS |
| Force 4 (x) |
-2.901640530000000e-07 |
-1.229870900000000e-07 |
2.120000000000000e-07 |
-1.671769630000000e-07 |
PASS |
| Force 4 (y) |
-2.901640540000000e-07 |
-1.229870900000000e-07 |
2.120000000000000e-07 |
-1.671769640000000e-07 |
PASS |
| Force 4 (z) |
2.901447140000000e-07 |
1.229815050000000e-07 |
2.120000000000000e-07 |
1.671632090000000e-07 |
PASS |