| 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 |
-2.870867402200000e+02 |
-2.870867560100000e+02 |
3.970000000000000e-05 |
1.578999996354469e-05 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.725786538000000e+01 |
-3.725793438000000e+01 |
1.060000000000000e-04 |
6.900000000342743e-05 |
PASS |
| Hartree energy |
8.788829122000000e+01 |
8.788829173000001e+01 |
1.410000000000000e-05 |
-5.100000066704524e-07 |
PASS |
| Exchange energy |
-3.401705310000000e+01 |
-3.401705334000000e+01 |
5.260000000000000e-06 |
2.399999985414070e-07 |
PASS |
| Correlation energy |
-2.008706070000000e+00 |
-2.008706005000000e+00 |
2.580000000000000e-07 |
-6.500000004905360e-08 |
PASS |
| Kinetic energy |
1.886451527500000e+02 |
1.886451552400000e+02 |
2.850000000000000e-05 |
-2.490000014176985e-06 |
PASS |
| External energy |
-3.507320556200000e+02 |
-3.507320582900000e+02 |
2.480000000000000e-05 |
2.670000014859397e-06 |
PASS |
| Hubbard energy |
1.475019000000000e-01 |
1.475011600000000e-01 |
1.410000000000000e-06 |
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 |
9.732669000000000e-01 |
9.732680000000000e-01 |
1.420000000000000e-06 |
-1.099999999976120e-06 |
PASS |
| Occupation Ni2 down 3d5 |
9.951782500000000e-01 |
9.951790500000000e-01 |
1.080000000000000e-06 |
-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 |
-2.049496000000000e+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) |
-1.401838140000000e-04 |
-4.831706000000000e-05 |
4.320000000000000e-04 |
-9.186675399999999e-05 |
PASS |
| Force 1 (y) |
-7.932195020000000e-05 |
-7.470000600000000e-05 |
2.530000000000000e-04 |
-4.621944200000001e-06 |
PASS |
| Force 1 (z) |
2.184685360000000e-04 |
1.652605520000000e-04 |
3.650000000000000e-04 |
5.320798399999999e-05 |
PASS |
| Force 2 (x) |
8.276432059999999e-05 |
8.090022100000001e-05 |
1.260000000000000e-05 |
1.864099599999981e-06 |
PASS |
| Force 2 (y) |
-2.089869850000000e-04 |
-2.074808955000000e-04 |
1.530000000000000e-05 |
-1.506089499999990e-06 |
PASS |
| Force 2 (z) |
1.271186050000000e-04 |
4.329373600000000e-05 |
1.170000000000000e-04 |
8.382486900000000e-05 |
PASS |
| Force 3 (x) |
2.869493360000000e-05 |
1.275524240000000e-04 |
1.500000000000000e-04 |
-9.885749040000001e-05 |
PASS |
| Force 3 (y) |
1.441290830000000e-04 |
1.380643780000000e-04 |
6.920000000000000e-06 |
6.064705000000017e-06 |
PASS |
| Force 3 (z) |
-1.727945510000000e-04 |
-1.062742430000000e-04 |
1.260000000000000e-04 |
-6.652030800000000e-05 |
PASS |
| Force 4 (x) |
2.872456030000000e-05 |
1.274814710000000e-04 |
1.500000000000000e-04 |
-9.875691070000002e-05 |
PASS |
| Force 4 (y) |
1.441798520000000e-04 |
1.380823040000000e-04 |
6.960000000000000e-06 |
6.097547999999998e-06 |
PASS |
| Force 4 (z) |
-1.727925890000000e-04 |
-1.061781110000000e-04 |
1.260000000000000e-04 |
-6.661447800000001e-05 |
PASS |