| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total k-points |
8.000000000000000e+00 |
8.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Reduced k-points |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-2.471726130800000e+02 |
-2.471726160000000e+02 |
1.100000000000000e-05 |
2.920000014228208e-06 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
4.643667759000000e+01 |
4.643667351000000e+01 |
9.860000000000000e-06 |
4.080000003625628e-06 |
PASS |
| Exchange energy |
-2.776230710000000e+01 |
-2.776230672000000e+01 |
9.680000000000001e-07 |
-3.799999994669179e-07 |
PASS |
| Correlation energy |
-2.036663400000000e+00 |
-2.036663360000000e+00 |
1.020000000000000e-07 |
-4.000000020099037e-08 |
PASS |
| External energy |
-2.107868034200000e+02 |
-2.107867965600000e+02 |
1.910000000000000e-05 |
-6.860000013375611e-06 |
PASS |
| Eigenvalues sum |
-3.353197491000000e+01 |
-3.353198131000000e+01 |
1.650000000000000e-05 |
6.399999996631323e-06 |
PASS |
| Kinetic energy |
1.237767631700000e+02 |
1.237767599200000e+02 |
9.550000000000000e-06 |
3.249999991794539e-06 |
PASS |
| Hubbard energy |
2.120107600000000e-01 |
2.120170000000000e-01 |
1.060000000000000e-05 |
-6.240000000018453e-06 |
PASS |
| Total Magnetic Moment |
1.400000000000000e-05 |
6.000000000000000e-06 |
3.000000000000000e-05 |
8.000000000000000e-06 |
PASS |
| Local Magnetic Moment (Ni1) |
3.349094000000000e+00 |
3.349096000000000e+00 |
1.670000000000000e-05 |
-1.999999999835467e-06 |
PASS |
| Local Magnetic Moment (Ni2) |
-3.349094000000000e+00 |
-3.349096000000000e+00 |
1.670000000000000e-05 |
1.999999999835467e-06 |
PASS |
| Local Magnetic Moment (O1) |
1.000000000000000e-06 |
0.000000000000000e+00 |
2.000000000000000e-06 |
1.000000000000000e-06 |
PASS |
| Local Magnetic Moment (O2) |
1.000000000000000e-06 |
0.000000000000000e+00 |
2.000000000000000e-06 |
1.000000000000000e-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 |
-3.091354000000000e+00 |
-3.091355000000000e+00 |
1.550000000000000e-05 |
1.000000000139778e-06 |
PASS |
| Eigenvalue 8 |
-2.961429000000000e+00 |
-2.961429000000000e+00 |
1.480000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 16 |
-4.388940000000000e-01 |
-4.390400000000000e-01 |
2.200000000000000e-04 |
1.459999999999795e-04 |
PASS |
| Eigenvalue 17 |
-1.660720000000000e-01 |
-1.660720000000000e-01 |
8.300000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation Ni2 down 3d4 |
8.726349200000000e-01 |
8.726350300000000e-01 |
4.360000000000000e-07 |
-1.099999999976120e-07 |
PASS |
| Occupation Ni2 down 3d5 |
8.887794000000000e-01 |
8.887802600000000e-01 |
4.500000000000000e-06 |
-8.599999999914232e-07 |
PASS |
| Force 1 (x) |
1.167113560000000e-10 |
1.517134210000000e-10 |
8.399999999999999e-11 |
-3.500206499999998e-11 |
PASS |
| Force 1 (y) |
1.167071180000000e-10 |
1.517193457500000e-10 |
8.399999999999999e-11 |
-3.501222775000002e-11 |
PASS |
| Force 1 (z) |
-1.312804030000000e-10 |
-1.611236180000000e-10 |
1.350000000000000e-10 |
2.984321500000002e-11 |
PASS |
| Force 2 (x) |
1.167148900000000e-10 |
1.517093850000000e-10 |
8.399999999999999e-11 |
-3.499449500000002e-11 |
PASS |
| Force 2 (y) |
1.167183080000000e-10 |
1.517133880000000e-10 |
8.399999999999999e-11 |
-3.499508000000001e-11 |
PASS |
| Force 2 (z) |
-1.312875770000000e-10 |
-1.611362100000000e-10 |
1.350000000000000e-10 |
2.984863300000001e-11 |
PASS |
| Force 3 (x) |
-1.809405170000000e-07 |
-1.750619890000000e-07 |
1.740000000000000e-07 |
-5.878528000000004e-09 |
PASS |
| Force 3 (y) |
-1.809405170000000e-07 |
-1.750619900000000e-07 |
1.740000000000000e-07 |
-5.878527000000001e-09 |
PASS |
| Force 3 (z) |
1.836219700000000e-07 |
1.763560490000000e-07 |
1.740000000000000e-07 |
7.265921000000012e-09 |
PASS |
| Force 4 (x) |
1.807070910000000e-07 |
1.748036956500000e-07 |
1.740000000000000e-07 |
5.903395349999996e-09 |
PASS |
| Force 4 (y) |
1.807070910000000e-07 |
1.748036900000000e-07 |
1.740000000000000e-07 |
5.903400999999995e-09 |
PASS |
| Force 4 (z) |
-1.833594020000000e-07 |
-1.760444970000000e-07 |
1.740000000000000e-07 |
-7.314905000000009e-09 |
PASS |