| 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 |
-2.870867412100000e+02 |
-2.870867560100000e+02 |
3.600000000000000e-05 |
1.479999997400228e-05 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.725786569000000e+01 |
-3.725793438000000e+01 |
8.980000000000000e-05 |
6.868999999909420e-05 |
PASS |
| Hartree energy |
8.788829161000000e+01 |
8.788829173000001e+01 |
1.410000000000000e-05 |
-1.200000099288445e-07 |
PASS |
| Exchange energy |
-3.401705326000000e+01 |
-3.401705334000000e+01 |
2.400000000000000e-06 |
7.999999951380232e-08 |
PASS |
| Correlation energy |
-2.008706060000000e+00 |
-2.008706005000000e+00 |
1.160000000000000e-07 |
-5.500000010982831e-08 |
PASS |
| Kinetic energy |
1.886451538800000e+02 |
1.886451552400000e+02 |
1.500000000000000e-05 |
-1.359999998840067e-06 |
PASS |
| External energy |
-3.507320570400000e+02 |
-3.507320582900000e+02 |
2.480000000000000e-05 |
1.250000025265763e-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) |
1.000000000000000e-06 |
1.000000000000000e-06 |
1.100000000000000e-06 |
-2.117582368135751e-22 |
PASS |
| Occupation Ni2 down 3d4 |
9.732669100000000e-01 |
9.732680000000000e-01 |
1.420000000000000e-06 |
-1.090000000036895e-06 |
PASS |
| Occupation Ni2 down 3d5 |
9.951782500000000e-01 |
9.951790500000000e-01 |
9.240000000000000e-07 |
-7.999999999119822e-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 |
8.556510000000001e-01 |
8.556510000000001e-01 |
4.280000000000000e-05 |
0.000000000000000e+00 |
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 |
-2.049495000000000e+00 |
-2.049495000000000e+00 |
1.020000000000000e-05 |
4.440892098500626e-16 |
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) |
-9.078014059999999e-05 |
-4.831706000000000e-05 |
4.320000000000000e-04 |
-4.246308059999999e-05 |
PASS |
| Force 1 (y) |
-1.813507300000000e-04 |
-7.470000600000000e-05 |
2.530000000000000e-04 |
-1.066507240000000e-04 |
PASS |
| Force 1 (z) |
2.696991690000000e-04 |
1.652605520000000e-04 |
3.650000000000000e-04 |
1.044386170000000e-04 |
PASS |
| Force 2 (x) |
-1.897623440000000e-04 |
-2.034642000000000e-04 |
1.350000000000000e-04 |
1.370185599999999e-05 |
PASS |
| Force 2 (y) |
1.787142320000000e-04 |
1.469100310000000e-04 |
1.080000000000000e-04 |
3.180420100000001e-05 |
PASS |
| Force 2 (z) |
1.398113260000000e-05 |
4.329373600000000e-05 |
1.170000000000000e-04 |
-2.931260340000000e-05 |
PASS |
| Force 3 (x) |
1.402909550000000e-04 |
1.275524240000000e-04 |
1.500000000000000e-04 |
1.273853100000000e-05 |
PASS |
| Force 3 (y) |
1.330524150000000e-06 |
-3.609578200000000e-05 |
8.650000000000000e-05 |
3.742630614999999e-05 |
PASS |
| Force 3 (z) |
-1.418652140000000e-04 |
-1.062742430000000e-04 |
1.260000000000000e-04 |
-3.559097100000000e-05 |
PASS |
| Force 4 (x) |
1.402515290000000e-04 |
1.274814710000000e-04 |
1.500000000000000e-04 |
1.277005799999999e-05 |
PASS |
| Force 4 (y) |
1.305974540000000e-06 |
-3.611424380000000e-05 |
8.650000000000000e-05 |
3.742021834000000e-05 |
PASS |
| Force 4 (z) |
-1.418150870000000e-04 |
-1.061781110000000e-04 |
1.260000000000000e-04 |
-3.563697600000000e-05 |
PASS |