| 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 |
-2.471726180000000e+02 |
-2.471726160000000e+02 |
1.100000000000000e-05 |
-1.999999994950485e-06 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
4.643666978000000e+01 |
4.643667351000000e+01 |
9.860000000000000e-06 |
-3.729999995982780e-06 |
PASS |
| Exchange energy |
-2.776230656000000e+01 |
-2.776230672000000e+01 |
9.680000000000001e-07 |
1.600000025803183e-07 |
PASS |
| Correlation energy |
-2.036663350000000e+00 |
-2.036663360000000e+00 |
1.020000000000000e-07 |
9.999999939225290e-09 |
PASS |
| External energy |
-2.107867893700000e+02 |
-2.107867965600000e+02 |
1.910000000000000e-05 |
7.189999990941942e-06 |
PASS |
| Eigenvalues sum |
-3.353198826000000e+01 |
-3.353198131000000e+01 |
1.650000000000000e-05 |
-6.949999999505962e-06 |
PASS |
| Kinetic energy |
1.237767568200000e+02 |
1.237767599200000e+02 |
9.550000000000000e-06 |
-3.100000000699765e-06 |
PASS |
| Hubbard energy |
2.120099400000000e-01 |
2.120170000000000e-01 |
1.060000000000000e-05 |
-7.060000000003175e-06 |
PASS |
| Total Magnetic Moment |
9.000000000000000e-06 |
6.000000000000000e-06 |
3.000000000000000e-05 |
3.000000000000000e-06 |
PASS |
| Local Magnetic Moment (Ni1) |
3.349098000000000e+00 |
3.349096000000000e+00 |
1.670000000000000e-05 |
2.000000000279556e-06 |
PASS |
| Local Magnetic Moment (Ni2) |
-3.349098000000000e+00 |
-3.349096000000000e+00 |
1.670000000000000e-05 |
-2.000000000279556e-06 |
PASS |
| Local Magnetic Moment (O1) |
0.000000000000000e+00 |
0.000000000000000e+00 |
2.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (O2) |
0.000000000000000e+00 |
0.000000000000000e+00 |
2.000000000000000e-06 |
0.000000000000000e+00 |
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 |
-3.091355000000000e+00 |
-3.091355000000000e+00 |
1.550000000000000e-05 |
0.000000000000000e+00 |
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 |
8.726351000000000e-01 |
8.726350300000000e-01 |
4.360000000000000e-07 |
7.000000001866624e-08 |
PASS |
| Occupation Ni2 down 3d5 |
8.887799900000000e-01 |
8.887802600000000e-01 |
4.500000000000000e-06 |
-2.700000000244174e-07 |
PASS |
| Force 1 (x) |
2.049203620000000e-10 |
1.517134210000000e-10 |
8.399999999999999e-11 |
5.320694100000000e-11 |
PASS |
| Force 1 (y) |
2.049205240000000e-10 |
1.517193457500000e-10 |
8.399999999999999e-11 |
5.320117824999996e-11 |
PASS |
| Force 1 (z) |
-2.297979580000000e-10 |
-1.611236180000000e-10 |
1.350000000000000e-10 |
-6.867433999999998e-11 |
PASS |
| Force 2 (x) |
2.049128810000000e-10 |
1.517093850000000e-10 |
8.399999999999999e-11 |
5.320349599999998e-11 |
PASS |
| Force 2 (y) |
2.049067200000000e-10 |
1.517133880000000e-10 |
8.399999999999999e-11 |
5.319333200000001e-11 |
PASS |
| Force 2 (z) |
-2.298047350000000e-10 |
-1.611362100000000e-10 |
1.350000000000000e-10 |
-6.866852499999998e-11 |
PASS |
| Force 3 (x) |
-9.496440470000000e-08 |
-1.750619890000000e-07 |
1.740000000000000e-07 |
8.009758429999999e-08 |
PASS |
| Force 3 (y) |
-9.496440090000001e-08 |
-1.750619900000000e-07 |
1.740000000000000e-07 |
8.009758909999999e-08 |
PASS |
| Force 3 (z) |
9.810249310000000e-08 |
1.763560490000000e-07 |
1.740000000000000e-07 |
-7.825355589999999e-08 |
PASS |
| Force 4 (x) |
9.455457150000000e-08 |
1.748036956500000e-07 |
1.740000000000000e-07 |
-8.024912415000000e-08 |
PASS |
| Force 4 (y) |
9.455457369999999e-08 |
1.748036900000000e-07 |
1.740000000000000e-07 |
-8.024911630000000e-08 |
PASS |
| Force 4 (z) |
-9.764289050000000e-08 |
-1.760444970000000e-07 |
1.740000000000000e-07 |
7.840160649999999e-08 |
PASS |