| 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 |
-2.870867415300000e+02 |
-2.870867560100000e+02 |
3.600000000000000e-05 |
1.448000000436878e-05 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.725786660000000e+01 |
-3.725793438000000e+01 |
8.980000000000000e-05 |
6.778000000196016e-05 |
PASS |
| Hartree energy |
8.788829420000000e+01 |
8.788829173000001e+01 |
1.410000000000000e-05 |
2.469999998311323e-06 |
PASS |
| Exchange energy |
-3.401705437000000e+01 |
-3.401705334000000e+01 |
2.400000000000000e-06 |
-1.029999999957454e-06 |
PASS |
| Correlation energy |
-2.008706030000000e+00 |
-2.008706005000000e+00 |
1.160000000000000e-07 |
-2.499999984806323e-08 |
PASS |
| Kinetic energy |
1.886451609800000e+02 |
1.886451552400000e+02 |
1.500000000000000e-05 |
5.740000005971524e-06 |
PASS |
| External energy |
-3.507320656400000e+02 |
-3.507320582900000e+02 |
2.480000000000000e-05 |
-7.349999975758692e-06 |
PASS |
| Hubbard energy |
1.475019000000000e-01 |
1.475011600000000e-01 |
9.850000000000001e-07 |
7.399999999990747e-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 |
9.732670600000000e-01 |
9.732680000000000e-01 |
1.240000000000000e-06 |
-9.400000000603370e-07 |
PASS |
| Occupation Ni2 down 3d5 |
9.951783400000001e-01 |
9.951790500000000e-01 |
9.240000000000000e-07 |
-7.099999999038431e-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) |
-1.269055160000000e-06 |
-4.831706000000000e-05 |
4.320000000000000e-04 |
4.704800484000000e-05 |
PASS |
| Force 1 (y) |
-1.725518900000000e-04 |
-7.470000600000000e-05 |
2.530000000000000e-04 |
-9.785188400000000e-05 |
PASS |
| Force 1 (z) |
1.663765160000000e-04 |
1.652605520000000e-04 |
3.650000000000000e-04 |
1.115963999999989e-06 |
PASS |
| Force 2 (x) |
-2.279490090000000e-04 |
-2.034642000000000e-04 |
1.350000000000000e-04 |
-2.448480899999998e-05 |
PASS |
| Force 2 (y) |
1.832596690000000e-04 |
1.469100310000000e-04 |
1.080000000000000e-04 |
3.634963800000000e-05 |
PASS |
| Force 2 (z) |
4.802916180000000e-05 |
4.329373600000000e-05 |
1.170000000000000e-04 |
4.735425799999997e-06 |
PASS |
| Force 3 (x) |
1.146072870000000e-04 |
1.275524240000000e-04 |
1.500000000000000e-04 |
-1.294513700000000e-05 |
PASS |
| Force 3 (y) |
-5.361453010000000e-06 |
-3.609578200000000e-05 |
8.650000000000000e-05 |
3.073432899000000e-05 |
PASS |
| Force 3 (z) |
-1.072109090000000e-04 |
-1.062742430000000e-04 |
1.260000000000000e-04 |
-9.366659999999875e-07 |
PASS |
| Force 4 (x) |
1.146107770000000e-04 |
1.274814710000000e-04 |
1.500000000000000e-04 |
-1.287069400000002e-05 |
PASS |
| Force 4 (y) |
-5.346325980000000e-06 |
-3.611424380000000e-05 |
8.650000000000000e-05 |
3.076791782000001e-05 |
PASS |
| Force 4 (z) |
-1.071947680000000e-04 |
-1.061781110000000e-04 |
1.260000000000000e-04 |
-1.016656999999996e-06 |
PASS |