| 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 |
-2.870867406600000e+02 |
-2.870867399400000e+02 |
4.710000000000000e-05 |
-7.199999458862294e-07 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.725786315000000e+01 |
-3.725786551000000e+01 |
3.660000000000000e-05 |
2.360000003420737e-06 |
PASS |
| Hartree energy |
8.788829165999999e+01 |
8.788829173000001e+01 |
1.410000000000000e-05 |
-7.000001289725333e-08 |
PASS |
| Exchange energy |
-3.401705329000000e+01 |
-3.401705334000000e+01 |
2.400000000000000e-06 |
4.999999703159119e-08 |
PASS |
| Correlation energy |
-2.008706060000000e+00 |
-2.008706050000000e+00 |
1.000000000000000e-07 |
-9.999999939225290e-09 |
PASS |
| Kinetic energy |
1.886451537900000e+02 |
1.886451552400000e+02 |
1.500000000000000e-05 |
-1.450000013392128e-06 |
PASS |
| External energy |
-3.507320569800000e+02 |
-3.507320582900000e+02 |
2.480000000000000e-05 |
1.310000016019330e-06 |
PASS |
| Hubbard energy |
1.475019500000000e-01 |
1.475019500000000e-01 |
4.510000000000000e-07 |
0.000000000000000e+00 |
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 |
9.732668900000000e-01 |
9.732669800000000e-01 |
4.870000000000000e-07 |
-9.000000000813912e-08 |
PASS |
| Occupation Ni2 down 3d5 |
9.951782300000001e-01 |
9.951783000000000e-01 |
4.980000000000000e-07 |
-6.999999990764394e-08 |
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 |
8.097620000000000e-01 |
8.097620000000000e-01 |
4.050000000000000e-05 |
0.000000000000000e+00 |
PASS |
| U 3d Ni2 |
8.097620000000000e-01 |
8.097620000000000e-01 |
4.050000000000000e-05 |
0.000000000000000e+00 |
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 |
6.817950000000000e-01 |
6.817950000000000e-01 |
3.410000000000000e-05 |
0.000000000000000e+00 |
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 |
-2.049496000000000e+00 |
-2.049495000000000e+00 |
1.020000000000000e-05 |
-9.999999996956888e-07 |
PASS |
| Eigenvalue 8 |
-1.943326000000000e+00 |
-1.943326000000000e+00 |
9.720000000000000e-06 |
-2.220446049250313e-16 |
PASS |
| Eigenvalue 16 |
-8.479060000000000e-01 |
-8.479060000000000e-01 |
4.240000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 17 |
-8.455380000000000e-01 |
-8.455380000000000e-01 |
4.230000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Force 1 (x) |
-1.440129750000000e-04 |
-1.164119300000000e-05 |
1.410000000000000e-04 |
-1.323717820000000e-04 |
PASS |
| Force 1 (y) |
-1.235371550000000e-04 |
-1.970539420000000e-04 |
1.180000000000000e-04 |
7.351678700000001e-05 |
PASS |
| Force 1 (z) |
2.638463190000000e-04 |
1.882921100000000e-04 |
9.090000000000000e-05 |
7.555420899999998e-05 |
PASS |
| Force 2 (x) |
-1.510890580000000e-04 |
-2.130952300000000e-04 |
4.700000000000000e-05 |
6.200617200000002e-05 |
FAIL |
| Force 2 (y) |
1.510763530000000e-04 |
1.831455910000000e-04 |
3.990000000000000e-05 |
-3.206923800000002e-05 |
PASS |
| Force 2 (z) |
3.143905050000000e-06 |
3.380016920000000e-05 |
3.300000000000000e-05 |
-3.065626415000000e-05 |
PASS |
| Force 3 (x) |
1.475493630000000e-04 |
1.124103930000000e-04 |
4.700000000000000e-05 |
3.513897000000000e-05 |
PASS |
| Force 3 (y) |
-1.377344970000000e-05 |
6.946981050000000e-06 |
3.920000000000000e-05 |
-2.072043075000000e-05 |
PASS |
| Force 3 (z) |
-1.334955470000000e-04 |
-1.120500460000000e-04 |
3.330000000000000e-05 |
-2.144550100000000e-05 |
PASS |
| Force 4 (x) |
1.475526700000000e-04 |
1.123260290000000e-04 |
4.690000000000000e-05 |
3.522664099999999e-05 |
PASS |
| Force 4 (y) |
-1.376574800000000e-05 |
6.961369200000001e-06 |
3.920000000000000e-05 |
-2.072711720000000e-05 |
PASS |
| Force 4 (z) |
-1.334946770000000e-04 |
-1.120504020000000e-04 |
3.500000000000000e-05 |
-2.144427500000002e-05 |
PASS |