| 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 |
-2.870867436800000e+02 |
-2.870867560100000e+02 |
3.600000000000000e-05 |
1.233000000411266e-05 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.725786547000000e+01 |
-3.725793438000000e+01 |
8.980000000000000e-05 |
6.891000000308622e-05 |
PASS |
| Hartree energy |
8.788829303999999e+01 |
8.788829173000001e+01 |
1.410000000000000e-05 |
1.309999987597621e-06 |
PASS |
| Exchange energy |
-3.401705361000000e+01 |
-3.401705334000000e+01 |
2.400000000000000e-06 |
-2.700000010236181e-07 |
PASS |
| Correlation energy |
-2.008706050000000e+00 |
-2.008706005000000e+00 |
1.160000000000000e-07 |
-4.499999972651381e-08 |
PASS |
| Kinetic energy |
1.886451568900000e+02 |
1.886451552400000e+02 |
1.500000000000000e-05 |
1.650000001518492e-06 |
PASS |
| External energy |
-3.507320611400000e+02 |
-3.507320582900000e+02 |
2.480000000000000e-05 |
-2.849999987120100e-06 |
PASS |
| Hubbard energy |
1.475019300000000e-01 |
1.475011600000000e-01 |
9.850000000000001e-07 |
7.700000000110396e-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 |
9.732668900000000e-01 |
9.732680000000000e-01 |
1.240000000000000e-06 |
-1.110000000026368e-06 |
PASS |
| Occupation Ni2 down 3d5 |
9.951782200000000e-01 |
9.951790500000000e-01 |
9.240000000000000e-07 |
-8.299999999517027e-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 |
8.556500000000000e-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 |
6.817950000000000e-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 |
-2.049494000000000e+00 |
-2.049495000000000e+00 |
1.020000000000000e-05 |
1.000000000139778e-06 |
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) |
-3.230260390000000e-05 |
-4.831706000000000e-05 |
4.320000000000000e-04 |
1.601445610000001e-05 |
PASS |
| Force 1 (y) |
-1.149613270000000e-04 |
-7.470000600000000e-05 |
2.530000000000000e-04 |
-4.026132099999999e-05 |
PASS |
| Force 1 (z) |
1.427851720000000e-04 |
1.652605520000000e-04 |
3.650000000000000e-04 |
-2.247538000000002e-05 |
PASS |
| Force 2 (x) |
-2.148689230000000e-04 |
-2.034642000000000e-04 |
1.350000000000000e-04 |
-1.140472300000000e-05 |
PASS |
| Force 2 (y) |
1.635034170000000e-04 |
1.469100310000000e-04 |
1.080000000000000e-04 |
1.659338600000000e-05 |
PASS |
| Force 2 (z) |
5.341695520000000e-05 |
4.329373600000000e-05 |
1.170000000000000e-04 |
1.012321920000000e-05 |
PASS |
| Force 3 (x) |
1.235983290000000e-04 |
1.275524240000000e-04 |
1.500000000000000e-04 |
-3.954094999999996e-06 |
PASS |
| Force 3 (y) |
-2.425828980000000e-05 |
-3.609578200000000e-05 |
8.650000000000000e-05 |
1.183749220000000e-05 |
PASS |
| Force 3 (z) |
-9.813623050000000e-05 |
-1.062742430000000e-04 |
1.260000000000000e-04 |
8.138012500000013e-06 |
PASS |
| Force 4 (x) |
1.235731980000000e-04 |
1.274814710000000e-04 |
1.500000000000000e-04 |
-3.908273000000024e-06 |
PASS |
| Force 4 (y) |
-2.428380030000000e-05 |
-3.611424380000000e-05 |
8.650000000000000e-05 |
1.183044350000000e-05 |
PASS |
| Force 4 (z) |
-9.806589710000000e-05 |
-1.061781110000000e-04 |
1.260000000000000e-04 |
8.112213900000000e-06 |
PASS |