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 |
-2.870867393700000e+02 |
-2.870867399400000e+02 |
4.710000000000000e-05 |
5.700000542674388e-07 |
PASS |
Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
Eigenvalues sum |
-3.725786526000000e+01 |
-3.725786551000000e+01 |
3.660000000000000e-05 |
2.499999993688107e-07 |
PASS |
Hartree energy |
8.788829093000000e+01 |
8.788829173000001e+01 |
1.410000000000000e-05 |
-8.000000093488779e-07 |
PASS |
Exchange energy |
-3.401705274000000e+01 |
-3.401705334000000e+01 |
2.400000000000000e-06 |
5.999999999062311e-07 |
PASS |
Correlation energy |
-2.008706070000000e+00 |
-2.008706050000000e+00 |
1.000000000000000e-07 |
-1.999999987845058e-08 |
PASS |
Kinetic energy |
1.886451511200000e+02 |
1.886451552400000e+02 |
1.500000000000000e-05 |
-4.119999999829815e-06 |
PASS |
External energy |
-3.507320541000000e+02 |
-3.507320582900000e+02 |
2.480000000000000e-05 |
4.189999970094505e-06 |
PASS |
Hubbard energy |
1.475019500000000e-01 |
1.475019500000000e-01 |
4.510000000000000e-07 |
0.000000000000000e+00 |
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 |
0.000000000000000e+00 |
1.100000000000000e-06 |
1.000000000000000e-06 |
PASS |
Occupation Ni2 down 3d4 |
9.732668799999999e-01 |
9.732669800000000e-01 |
4.870000000000000e-07 |
-1.000000000583867e-07 |
PASS |
Occupation Ni2 down 3d5 |
9.951782700000000e-01 |
9.951783000000000e-01 |
4.980000000000000e-07 |
-2.999999992869817e-08 |
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) |
-1.659034590000000e-05 |
-4.831706000000000e-05 |
1.810000000000000e-04 |
3.172671410000000e-05 |
PASS |
Force 1 (y) |
-1.363290730000000e-04 |
-7.470000600000000e-05 |
2.530000000000000e-04 |
-6.162906700000001e-05 |
PASS |
Force 1 (z) |
1.506925410000000e-04 |
1.652605520000000e-04 |
1.200000000000000e-04 |
-1.456801100000002e-05 |
PASS |
Force 2 (x) |
-2.197318860000000e-04 |
-2.034641960000000e-04 |
5.760000000000000e-05 |
-1.626768999999999e-05 |
PASS |
Force 2 (y) |
1.688651990000000e-04 |
1.469100310000000e-04 |
1.080000000000000e-04 |
2.195516800000000e-05 |
PASS |
Force 2 (z) |
5.233304190000000e-05 |
4.329373600000000e-05 |
4.420000000000000e-05 |
9.039305899999998e-06 |
PASS |
Force 3 (x) |
1.181739630000000e-04 |
1.275524240000000e-04 |
6.370000000000000e-05 |
-9.378461000000005e-06 |
PASS |
Force 3 (y) |
-1.626126610000000e-05 |
-3.609578200000000e-05 |
8.650000000000000e-05 |
1.983451590000000e-05 |
PASS |
Force 3 (z) |
-1.015830910000000e-04 |
-1.062742430000000e-04 |
3.980000000000000e-05 |
4.691152000000016e-06 |
PASS |
Force 4 (x) |
1.181482690000000e-04 |
1.274814710000000e-04 |
6.360000000000000e-05 |
-9.333202000000020e-06 |
PASS |
Force 4 (y) |
-1.627486020000000e-05 |
-3.611424380000000e-05 |
8.650000000000000e-05 |
1.983938360000001e-05 |
PASS |
Force 4 (z) |
-1.014424920000000e-04 |
-1.061781110000000e-04 |
3.990000000000000e-05 |
4.735619000000008e-06 |
PASS |