| 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 |
-2.870867420800000e+02 |
-2.870867560100000e+02 |
3.600000000000000e-05 |
1.392999996596700e-05 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.725786494000000e+01 |
-3.725793438000000e+01 |
8.980000000000000e-05 |
6.944000000430606e-05 |
PASS |
| Hartree energy |
8.788829246000000e+01 |
8.788829173000001e+01 |
1.410000000000000e-05 |
7.299999964516246e-07 |
PASS |
| Exchange energy |
-3.401705345000000e+01 |
-3.401705334000000e+01 |
2.400000000000000e-06 |
-1.100000019960135e-07 |
PASS |
| Correlation energy |
-2.008706060000000e+00 |
-2.008706005000000e+00 |
1.160000000000000e-07 |
-5.500000010982831e-08 |
PASS |
| Kinetic energy |
1.886451549800000e+02 |
1.886451552400000e+02 |
1.500000000000000e-05 |
-2.600000073016417e-07 |
PASS |
| External energy |
-3.507320588100000e+02 |
-3.507320582900000e+02 |
2.480000000000000e-05 |
-5.200000146032835e-07 |
PASS |
| Hubbard energy |
1.475019400000000e-01 |
1.475011600000000e-01 |
9.850000000000001e-07 |
7.800000000057761e-07 |
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) |
0.000000000000000e+00 |
1.000000000000000e-06 |
1.100000000000000e-06 |
-1.000000000000000e-06 |
PASS |
| Occupation Ni2 down 3d4 |
9.732669000000000e-01 |
9.732680000000000e-01 |
1.240000000000000e-06 |
-1.099999999976120e-06 |
PASS |
| Occupation Ni2 down 3d5 |
9.951782300000001e-01 |
9.951790500000000e-01 |
9.240000000000000e-07 |
-8.199999999014551e-07 |
PASS |
| Ueff 3d Ni1 |
5.466720000000000e-01 |
5.466720000000000e-01 |
2.730000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Ueff 3d Ni2 |
5.466720000000000e-01 |
5.466720000000000e-01 |
2.730000000000000e-05 |
0.000000000000000e+00 |
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 |
8.556510000000001e-01 |
8.556510000000001e-01 |
4.280000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Kanamori U Ni2 |
8.556500000000000e-01 |
8.556510000000001e-01 |
4.280000000000000e-05 |
-1.000000000028756e-06 |
PASS |
| Kanamori Up Ni1 |
6.817950000000000e-01 |
6.817950000000000e-01 |
3.410000000000000e-05 |
0.000000000000000e+00 |
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) |
-7.995475490000000e-05 |
-4.831706000000000e-05 |
4.320000000000000e-04 |
-3.163769490000000e-05 |
PASS |
| Force 1 (y) |
-7.829720090000000e-05 |
-7.470000600000000e-05 |
2.530000000000000e-04 |
-3.597194900000001e-06 |
PASS |
| Force 1 (z) |
1.572549290000000e-04 |
1.652605520000000e-04 |
3.650000000000000e-04 |
-8.005623000000006e-06 |
PASS |
| Force 2 (x) |
-1.949672390000000e-04 |
-2.034642000000000e-04 |
1.350000000000000e-04 |
8.496960999999990e-06 |
PASS |
| Force 2 (y) |
1.466652500000000e-04 |
1.469100310000000e-04 |
1.080000000000000e-04 |
-2.447809999999893e-07 |
PASS |
| Force 2 (z) |
4.924004150000000e-05 |
4.329373600000000e-05 |
1.170000000000000e-04 |
5.946305499999999e-06 |
PASS |
| Force 3 (x) |
1.374732820000000e-04 |
1.275524240000000e-04 |
1.500000000000000e-04 |
9.920858000000000e-06 |
PASS |
| Force 3 (y) |
-3.418320720000000e-05 |
-3.609578200000000e-05 |
8.650000000000000e-05 |
1.912574800000001e-06 |
PASS |
| Force 3 (z) |
-1.033305720000000e-04 |
-1.062742430000000e-04 |
1.260000000000000e-04 |
2.943671000000004e-06 |
PASS |
| Force 4 (x) |
1.374487120000000e-04 |
1.274814710000000e-04 |
1.500000000000000e-04 |
9.967240999999980e-06 |
PASS |
| Force 4 (y) |
-3.418484150000000e-05 |
-3.611424380000000e-05 |
8.650000000000000e-05 |
1.929402300000003e-06 |
PASS |
| Force 4 (z) |
-1.031643990000000e-04 |
-1.061781110000000e-04 |
1.260000000000000e-04 |
3.013712000000008e-06 |
PASS |