| 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 |
-2.870867251000000e+02 |
-2.870867399400000e+02 |
4.710000000000000e-05 |
1.484000000573360e-05 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.725784731000000e+01 |
-3.725786551000000e+01 |
3.660000000000000e-05 |
1.819999999952415e-05 |
PASS |
| Hartree energy |
8.788828732000000e+01 |
8.788829173000001e+01 |
1.410000000000000e-05 |
-4.410000002508241e-06 |
PASS |
| Exchange energy |
-3.401705223000000e+01 |
-3.401705334000000e+01 |
2.400000000000000e-06 |
1.109999999471256e-06 |
PASS |
| Correlation energy |
-2.008706060000000e+00 |
-2.008706050000000e+00 |
1.000000000000000e-07 |
-9.999999939225290e-09 |
PASS |
| Kinetic energy |
1.886451462600000e+02 |
1.886451552400000e+02 |
1.500000000000000e-05 |
-8.980000018254941e-06 |
PASS |
| External energy |
-3.507320462700000e+02 |
-3.507320582900000e+02 |
2.480000000000000e-05 |
1.201999998556857e-05 |
PASS |
| Hubbard energy |
1.475020100000000e-01 |
1.475019500000000e-01 |
4.510000000000000e-07 |
5.999999999617422e-08 |
PASS |
| Total Magnetic Moment |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (Ni1) |
1.875656000000000e+00 |
1.875656000000000e+00 |
9.380000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (Ni2) |
-1.875656000000000e+00 |
-1.875656000000000e+00 |
9.380000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (O1) |
-1.000000000000000e-06 |
0.000000000000000e+00 |
1.100000000000000e-06 |
-1.000000000000000e-06 |
PASS |
| Local Magnetic Moment (O2) |
1.000000000000000e-06 |
0.000000000000000e+00 |
1.100000000000000e-06 |
1.000000000000000e-06 |
PASS |
| Occupation Ni2 down 3d4 |
9.732667400000000e-01 |
9.732669800000000e-01 |
4.870000000000000e-07 |
-2.399999999846969e-07 |
PASS |
| Occupation Ni2 down 3d5 |
9.951781800000000e-01 |
9.951783000000000e-01 |
4.980000000000000e-07 |
-1.199999999368373e-07 |
PASS |
| Ueff 3d Ni1 |
5.466710000000000e-01 |
5.466720000000000e-01 |
2.730000000000000e-05 |
-1.000000000028756e-06 |
PASS |
| Ueff 3d Ni2 |
5.466710000000000e-01 |
5.466720000000000e-01 |
2.730000000000000e-05 |
-1.000000000028756e-06 |
PASS |
| U 3d Ni1 |
8.097610000000000e-01 |
8.097620000000000e-01 |
4.050000000000000e-05 |
-1.000000000028756e-06 |
PASS |
| U 3d Ni2 |
8.097610000000000e-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 |
8.556500000000000e-01 |
8.556510000000001e-01 |
4.280000000000000e-05 |
-1.000000000028756e-06 |
PASS |
| Kanamori U Ni2 |
8.556500000000000e-01 |
8.556510000000001e-01 |
4.280000000000000e-05 |
-1.000000000028756e-06 |
PASS |
| Kanamori Up Ni1 |
6.817940000000000e-01 |
6.817950000000000e-01 |
3.410000000000000e-05 |
-1.000000000028756e-06 |
PASS |
| Kanamori Up Ni2 |
6.817940000000000e-01 |
6.817950000000000e-01 |
3.410000000000000e-05 |
-1.000000000028756e-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 |
-2.049494000000000e+00 |
-2.049495000000000e+00 |
1.020000000000000e-05 |
1.000000000139778e-06 |
PASS |
| Eigenvalue 8 |
-1.943325000000000e+00 |
-1.943326000000000e+00 |
9.720000000000000e-06 |
9.999999999177334e-07 |
PASS |
| Eigenvalue 16 |
-8.479050000000000e-01 |
-8.479060000000000e-01 |
4.240000000000000e-05 |
1.000000000028756e-06 |
PASS |
| Eigenvalue 17 |
-8.455370000000000e-01 |
-8.455380000000000e-01 |
4.230000000000000e-05 |
1.000000000028756e-06 |
PASS |