| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total k-points |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-2.870868140700000e+02 |
-2.870867399400000e+02 |
4.710000000000000e-05 |
-7.412999997313818e-05 |
FAIL |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.725797681000000e+01 |
-3.725786551000000e+01 |
3.660000000000000e-05 |
-1.113000000003694e-04 |
FAIL |
| Hartree energy |
8.788828388000000e+01 |
8.788829173000001e+01 |
1.410000000000000e-05 |
-7.850000002918023e-06 |
PASS |
| Exchange energy |
-3.401705283000000e+01 |
-3.401705334000000e+01 |
2.400000000000000e-06 |
5.099999995650251e-07 |
PASS |
| Correlation energy |
-2.008705960000000e+00 |
-2.008706050000000e+00 |
1.000000000000000e-07 |
9.000000034120603e-08 |
PASS |
| Kinetic energy |
1.886451544300000e+02 |
1.886451552400000e+02 |
1.500000000000000e-05 |
-8.100000172817090e-07 |
PASS |
| External energy |
-3.507320489800000e+02 |
-3.507320582900000e+02 |
2.480000000000000e-05 |
9.309999995821272e-06 |
PASS |
| Hubbard energy |
1.475008200000000e-01 |
1.475019500000000e-01 |
4.510000000000000e-07 |
-1.129999999988085e-06 |
FAIL |
| Total Magnetic Moment |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (Ni1) |
1.875658000000000e+00 |
1.875656000000000e+00 |
9.380000000000000e-06 |
2.000000000057511e-06 |
PASS |
| Local Magnetic Moment (Ni2) |
-1.875658000000000e+00 |
-1.875656000000000e+00 |
9.380000000000000e-06 |
-2.000000000057511e-06 |
PASS |
| Local Magnetic Moment (O1) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.100000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (O2) |
1.000000000000000e-06 |
0.000000000000000e+00 |
1.100000000000000e-06 |
1.000000000000000e-06 |
PASS |
| Occupation Ni2 down 3d4 |
9.732672500000000e-01 |
9.732669800000000e-01 |
4.870000000000000e-07 |
2.700000000244174e-07 |
PASS |
| Occupation Ni2 down 3d5 |
9.951783300000000e-01 |
9.951783000000000e-01 |
4.980000000000000e-07 |
3.000000003972048e-08 |
PASS |
| Ueff 3d Ni1 |
5.466760000000001e-01 |
5.466720000000000e-01 |
2.730000000000000e-05 |
4.000000000004000e-06 |
PASS |
| Ueff 3d Ni2 |
5.466740000000000e-01 |
5.466720000000000e-01 |
2.730000000000000e-05 |
1.999999999946489e-06 |
PASS |
| U 3d Ni1 |
8.097630000000000e-01 |
8.097620000000000e-01 |
4.050000000000000e-05 |
1.000000000028756e-06 |
PASS |
| U 3d Ni2 |
8.097630000000000e-01 |
8.097620000000000e-01 |
4.050000000000000e-05 |
1.000000000028756e-06 |
PASS |
| J 3d Ni1 |
2.630900000000000e-01 |
2.630900000000000e-01 |
1.320000000000000e-04 |
0.000000000000000e+00 |
PASS |
| J 3d Ni2 |
2.630900000000000e-01 |
2.630900000000000e-01 |
1.320000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kanamori U Ni1 |
8.556530000000000e-01 |
8.556510000000001e-01 |
4.280000000000000e-05 |
1.999999999946489e-06 |
PASS |
| Kanamori U Ni2 |
8.556520000000000e-01 |
8.556510000000001e-01 |
4.280000000000000e-05 |
9.999999999177334e-07 |
PASS |
| Kanamori Up Ni1 |
6.818010000000000e-01 |
6.817950000000000e-01 |
3.410000000000000e-05 |
5.999999999950489e-06 |
PASS |
| Kanamori Up Ni2 |
6.817980000000000e-01 |
6.817950000000000e-01 |
3.410000000000000e-05 |
2.999999999975245e-06 |
PASS |
| Kanamori J Ni1 |
2.655100000000000e-02 |
2.655100000000001e-02 |
1.330000000000000e-05 |
-3.469446951953614e-18 |
PASS |
| Kanamori J Ni2 |
2.655100000000000e-02 |
2.655100000000001e-02 |
1.330000000000000e-05 |
-3.469446951953614e-18 |
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 |
-2.049488000000000e+00 |
-2.049495000000000e+00 |
1.020000000000000e-05 |
7.000000000090267e-06 |
PASS |
| Eigenvalue 8 |
-1.943329000000000e+00 |
-1.943326000000000e+00 |
9.720000000000000e-06 |
-3.000000000197289e-06 |
PASS |
| Eigenvalue 16 |
-8.479100000000001e-01 |
-8.479060000000000e-01 |
4.240000000000000e-05 |
-4.000000000004000e-06 |
PASS |
| Eigenvalue 17 |
-8.455450000000000e-01 |
-8.455380000000000e-01 |
4.230000000000000e-05 |
-6.999999999979245e-06 |
PASS |